2024-05-07 18:16:45,738 INFO [configure_runtime.py:176] {rank 0/64} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ Version 2.1.0 PLEASE READ AND CITE THE REFERENCES BELOW: [1] Ledum, M.; Sen, S.; Li, X.; Carrer, M.; Feng Y.; Cascella, M.; Bore, S. L. HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter. J. Chem. Theory Comput. 2023. [2] Ledum, M.; Carrer, M.; Sen, S.; Li, X.; Cascella, M.; Bore, S. L. HyMD: Massively parallel hybrid particle-field molecular dynamics in Python. J. Open Source Softw. 8(84), 4149, 2023. [3] Sen, S.; Ledum, M.; Bore, S. L.; Cascella, M. Soft Matter under Pressure: Pushing Particle–Field Molecular Dynamics to the Isobaric Ensemble. J Chem Inf Model 2023, 63(7), 1549-9596. [4] Bore, S. L.; Cascella, M. Hamiltonian and alias-free hybrid particle–field molecular dynamics. J. Chem. Phys. 2020, 153, 094106. [5] Pippig, M. PFFT: An extension of FFTW to massively parallel architectures. SIAM J. Sci. Comput. 2013, 35, C213–C236. 2024-05-07 18:16:45,741 INFO [configure_runtime.py:200] {rank 0/64} Attempting to parse config file out_tempseries_test/a=8.07/T=160/config.tomli as .toml 2024-05-07 18:16:45,742 INFO [configure_runtime.py:222] {rank 0/64} Successfully parsed out_tempseries_test/a=8.07/T=160/config.tomli as .toml file 2024-05-07 18:16:45,742 INFO [configure_runtime.py:226] {rank 0/64} Config: /cluster/work/jobs/887089/out_tempseries_test/a=8.07/T=160/config.tomli -------------------------------------------------- n_steps: 500000 time_step: 0.2 mesh_size: [262, 262, 262] sigma: 0 kappa: 1000 dtype: None box_size: [10.491, 10.491, 10.491] n_print: 100 tau: 0.5 start_temperature: 160 target_temperature: 160 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/jobs/887089/out_tempseries_test/a=8.07/T=160/config.tomli name: None tags: [] n_particles: 8788 max_molecule_size: 1 n_flush: 2 thermostat_work: 0.0 initial_energy: None cancel_com_momentum: True coulombtype: None convergence_type: None pol_mixing: None dielectric_const: None conv_crit: None dielectric_type: [] self_energy: None type_charges: [] rho0: 8.86 a: None pressure: False barostat: None barostat_type: None tau_p: None n_b: None m: [] filter: lj filter_param: [1.1508, 0.1028, -0.6886, 0.2152] command_line_full: /cluster/projects/nn4654k/cascella_group/new_mgcm/HyMD-dev/hymd/__main__.py out_tempseries_test/a=8.07/T=160/config.tomli out_tempseries_test/a=8.07/T=160/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=8.07/T=160 --disable-bonds target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: H H: 1.0 W W: 1.0 2024-05-07 18:16:48,836 WARNING [input_parser.py:712] {rank 0/64} Chi interaction W--W specified in /cluster/work/jobs/887089/out_tempseries_test/a=8.07/T=160/config.tomli but no W atoms are present in the specified system (names array) 2024-05-07 18:16:48,851 WARNING [input_parser.py:1051] {rank 0/64} rho0 specified but no barostat,setting rho0 to average density 2024-05-07 18:16:48,851 WARNING [input_parser.py:1152] {rank 0/64} config.n_b not specified.Defaulting to 1 2024-05-07 18:16:49,024 INFO [thermostat.py:36] {rank 0/64} Initialized 8788 velocities, target kinetic energy: 17536.198304351998, actual kinetic energy generated: 17536.198078536985 2024-05-07 18:16:50,233 INFO [main.py:252]
{rank 0/64} pfft-python processor mesh: (8, 8) 2024-05-07 18:17:00,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 160 -16362 17536 -33898 -33898 -0.00099529 -0.00013334 0.00047622 0 2024-05-07 18:17:00,478 INFO [main.py:766]
{rank 0/64} MD step = 1 2024-05-07 18:17:17,550 INFO [main.py:798]
{rank 0/64} MD step = 100 step time: 00:00:00.164094 Performance: 102.231 ns/day 0.235 hours/ns 5.916 steps/s 2024-05-07 18:17:26,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 20 157.5 -2508.1 17263 -19771 -19771 -0.00083814 -0.00095243 0.00054289 1631.8 2024-05-07 18:17:41,906 INFO [main.py:798]
{rank 0/64} MD step = 200 step time: 00:00:00.174122 Performance: 83.839 ns/day 0.286 hours/ns 4.852 steps/s 2024-05-07 18:17:49,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 40 158.86 -1023 17411 -18434 -18434 -0.00083814 -0.00057146 0.00068575 1893.6 2024-05-07 18:18:04,879 INFO [main.py:798]
{rank 0/64} MD step = 300 step time: 00:00:00.157446 Performance: 80.764 ns/day 0.297 hours/ns 4.674 steps/s 2024-05-07 18:18:12,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 60 162.6 -555.19 17821 -18376 -18376 -0.00048574 -0.00072385 0.00085719 2068.4 2024-05-07 18:18:28,200 INFO [main.py:798]
{rank 0/64} MD step = 400 step time: 00:00:00.149668 Performance: 78.992 ns/day 0.304 hours/ns 4.571 steps/s 2024-05-07 18:18:35,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 80 161.01 -404.15 17647 -18051 -18051 -0.00080005 -0.00092862 0.00049527 2253.9 2024-05-07 18:18:51,456 INFO [main.py:798]
{rank 0/64} MD step = 500 step time: 00:00:00.159685 Performance: 78.009 ns/day 0.308 hours/ns 4.514 steps/s 2024-05-07 18:18:58,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 160.21 -318.54 17560 -17878 -17878 -0.00050479 -0.00076195 -0.00026668 2464.7 2024-05-07 18:19:14,713 INFO [main.py:798]
{rank 0/64} MD step = 600 step time: 00:00:00.167488 Performance: 77.367 ns/day 0.310 hours/ns 4.477 steps/s 2024-05-07 18:19:23,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 120 160.68 -141.62 17611 -17753 -17753 -0.00049527 -0.00064766 0.00021906 2631 2024-05-07 18:19:38,945 INFO [main.py:798]
{rank 0/64} MD step = 700 step time: 00:00:00.166183 Performance: 76.441 ns/day 0.314 hours/ns 4.424 steps/s 2024-05-07 18:19:44,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 140 158.11 -634.52 17329 -17964 -17964 -0.00072385 -0.000781 -0.00050479 2780.3 2024-05-07 18:20:01,020 INFO [main.py:798]
{rank 0/64} MD step = 800 step time: 00:00:00.161296 Performance: 76.665 ns/day 0.313 hours/ns 4.437 steps/s 2024-05-07 18:20:09,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 158.4 -337.53 17361 -17698 -17698 -0.00045717 -0.00072385 0.00053336 2995.7 2024-05-07 18:20:25,169 INFO [main.py:798]
{rank 0/64} MD step = 900 step time: 00:00:00.159802 Performance: 76.062 ns/day 0.316 hours/ns 4.402 steps/s 2024-05-07 18:20:32,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 180 158.44 -240.83 17366 -17606 -17606 -0.00076195 -0.00072385 0.00037621 3262.4 2024-05-07 18:20:48,873 INFO [main.py:798]
{rank 0/64} MD step = 1000 step time: 00:00:00.163255 Performance: 75.734 ns/day 0.317 hours/ns 4.383 steps/s 2024-05-07 18:20:56,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 160.74 18.475 17618 -17599 -17599 -0.00076195 -0.00072385 0.00045717 3442.4 2024-05-07 18:21:12,518 INFO [main.py:798]
{rank 0/64} MD step = 1100 step time: 00:00:00.170035 Performance: 75.485 ns/day 0.318 hours/ns 4.368 steps/s 2024-05-07 18:21:20,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 220 158.1 -312.76 17328 -17641 -17641 -0.00072385 -0.00052384 0.0007429 3599.8 2024-05-07 18:21:36,959 INFO [main.py:798]
{rank 0/64} MD step = 1200 step time: 00:00:00.155368 Performance: 75.062 ns/day 0.320 hours/ns 4.344 steps/s 2024-05-07 18:21:44,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 240 157.56 -376.34 17269 -17645 -17645 -0.00045717 -0.00053336 0.00041907 3801.4 2024-05-07 18:22:00,661 INFO [main.py:798]
{rank 0/64} MD step = 1300 step time: 00:00:00.159285 Performance: 74.892 ns/day 0.320 hours/ns 4.334 steps/s 2024-05-07 18:22:09,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 260 158.23 -324.35 17343 -17667 -17667 -0.00076195 -0.00093339 0.00045717 3949.3 2024-05-07 18:22:25,531 INFO [main.py:798]
{rank 0/64} MD step = 1400 step time: 00:00:00.159478 Performance: 74.478 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-07 18:22:31,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 280 160 -168.56 17536 -17704 -17704 -0.0003524 -0.00045717 0.00072385 4143.9 2024-05-07 18:22:48,892 INFO [main.py:798]
{rank 0/64} MD step = 1500 step time: 00:00:00.151581 Performance: 74.444 ns/day 0.322 hours/ns 4.308 steps/s 2024-05-07 18:22:56,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 160.71 -171.79 17614 -17786 -17786 -0.00085719 -0.0007048 0.00045717 4274.3 2024-05-07 18:23:12,561 INFO [main.py:798]
{rank 0/64} MD step = 1600 step time: 00:00:00.156582 Performance: 74.352 ns/day 0.323 hours/ns 4.303 steps/s 2024-05-07 18:23:19,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 320 158.27 -465.28 17347 -17812 -17812 -0.00060956 -0.0005667 0.0007048 4501.8 2024-05-07 18:23:36,162 INFO [main.py:798]
{rank 0/64} MD step = 1700 step time: 00:00:00.159794 Performance: 74.285 ns/day 0.323 hours/ns 4.299 steps/s 2024-05-07 18:23:46,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 340 159.32 -304.06 17461 -17765 -17765 -0.00047622 -0.00025716 0.00076195 4646.9 2024-05-07 18:24:02,916 INFO [main.py:798]
{rank 0/64} MD step = 1800 step time: 00:00:00.161772 Performance: 73.671 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-07 18:24:09,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 360 158.02 -556.12 17319 -17875 -17875 -0.0006667 -0.00083814 0.00041907 4817.2 2024-05-07 18:24:26,051 INFO [main.py:798]
{rank 0/64} MD step = 1900 step time: 00:00:00.153337 Performance: 73.724 ns/day 0.326 hours/ns 4.266 steps/s 2024-05-07 18:24:34,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 380 160.18 -420.88 17556 -17977 -17977 -0.00099053 -0.00095243 0.00087624 5006.9 2024-05-07 18:24:50,246 INFO [main.py:798]
{rank 0/64} MD step = 2000 step time: 00:00:00.165263 Performance: 73.605 ns/day 0.326 hours/ns 4.260 steps/s 2024-05-07 18:24:57,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 161.56 135.95 17708 -17572 -17572 -0.00043812 -0.00080005 0.00060956 5251.3 2024-05-07 18:25:13,310 INFO [main.py:798]
{rank 0/64} MD step = 2100 step time: 00:00:00.161346 Performance: 73.667 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-07 18:25:20,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 420 160.5 -239.1 17591 -17830 -17830 -0.00060956 -0.00055241 0.00050479 5371.5 2024-05-07 18:25:36,006 INFO [main.py:798]
{rank 0/64} MD step = 2200 step time: 00:00:00.155517 Performance: 73.775 ns/day 0.325 hours/ns 4.269 steps/s 2024-05-07 18:25:41,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 440 158.06 -660.57 17324 -17984 -17984 -0.00083814 -0.00053336 0.00049527 5538.9 2024-05-07 18:25:57,637 INFO [main.py:798]
{rank 0/64} MD step = 2300 step time: 00:00:00.151960 Performance: 74.021 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-07 18:26:03,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 460 160.48 -421.04 17589 -18010 -18010 -0.00047622 -0.00081909 0.00091434 5722.4 2024-05-07 18:26:19,995 INFO [main.py:798]
{rank 0/64} MD step = 2400 step time: 00:00:00.157214 Performance: 74.152 ns/day 0.324 hours/ns 4.291 steps/s 2024-05-07 18:26:23,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 480 159.43 -170.96 17474 -17645 -17645 -0.0006667 -0.00075242 0.00045717 5946 2024-05-07 18:26:41,748 INFO [main.py:798]
{rank 0/64} MD step = 2500 step time: 00:00:00.167963 Performance: 74.350 ns/day 0.323 hours/ns 4.303 steps/s 2024-05-07 18:26:48,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 161.22 31.753 17669 -17638 -17638 -0.00034288 -0.00068575 0.00045717 6089.5 2024-05-07 18:27:04,181 INFO [main.py:798]
{rank 0/64} MD step = 2600 step time: 00:00:00.161172 Performance: 74.449 ns/day 0.322 hours/ns 4.308 steps/s 2024-05-07 18:27:20,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 520 157.39 -483.33 17250 -17733 -17733 -0.00034288 -0.00081909 0.00087624 6268.4 2024-05-07 18:27:36,590 INFO [main.py:798]
{rank 0/64} MD step = 2700 step time: 00:00:00.161213 Performance: 73.373 ns/day 0.327 hours/ns 4.246 steps/s 2024-05-07 18:27:43,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 540 159.33 -122.6 17462 -17585 -17585 -0.00097148 -0.00097148 0 6446.5 2024-05-07 18:27:59,264 INFO [main.py:798]
{rank 0/64} MD step = 2800 step time: 00:00:00.160995 Performance: 73.470 ns/day 0.327 hours/ns 4.252 steps/s 2024-05-07 18:28:03,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 160.1 -129.53 17547 -17677 -17677 -0.00080005 -0.00085719 0.00060956 6612.2 2024-05-07 18:28:19,838 INFO [main.py:798]
{rank 0/64} MD step = 2900 step time: 00:00:00.162367 Performance: 73.789 ns/day 0.325 hours/ns 4.270 steps/s 2024-05-07 18:28:26,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 580 156.14 -641.33 17113 -17754 -17754 -0.00057146 -0.00072385 0.00041907 6807.2 2024-05-07 18:28:42,989 INFO [main.py:798]
{rank 0/64} MD step = 3000 step time: 00:00:00.162015 Performance: 73.817 ns/day 0.325 hours/ns 4.272 steps/s 2024-05-07 18:28:52,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 163.72 137.62 17944 -17806 -17806 -0.00057146 -0.00068575 0.00091434 6975.6 2024-05-07 18:29:08,861 INFO [main.py:798]
{rank 0/64} MD step = 3100 step time: 00:00:00.161626 Performance: 73.567 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 18:29:24,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 620 162.06 97.676 17762 -17665 -17665 -0.00080957 -0.00045717 0.000781 7130.4 2024-05-07 18:29:41,241 INFO [main.py:798]
{rank 0/64} MD step = 3200 step time: 00:00:00.153658 Performance: 72.708 ns/day 0.330 hours/ns 4.208 steps/s 2024-05-07 18:29:53,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 640 159.69 -299.59 17502 -17802 -17802 -0.00076195 -0.00034288 0.00080005 7308.2 2024-05-07 18:30:09,127 INFO [main.py:798]
{rank 0/64} MD step = 3300 step time: 00:00:00.142786 Performance: 72.328 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-07 18:30:18,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 660 162.08 210 17764 -17554 -17554 -0.00030478 -0.00081909 0.00068575 7522 2024-05-07 18:30:33,813 INFO [main.py:798]
{rank 0/64} MD step = 3400 step time: 00:00:00.152885 Performance: 72.257 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-07 18:30:44,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 680 158.17 -336.89 17336 -17672 -17672 -0.00034288 -0.00057146 0.00040002 7690 2024-05-07 18:31:00,147 INFO [main.py:798]
{rank 0/64} MD step = 3500 step time: 00:00:00.157051 Performance: 72.049 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 18:31:11,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 160.06 -170.89 17543 -17714 -17714 -0.00051431 -0.00057146 0.00053336 7819.4 2024-05-07 18:31:27,603 INFO [main.py:798]
{rank 0/64} MD step = 3600 step time: 00:00:00.159988 Performance: 71.760 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-07 18:31:34,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 720 159.41 -235.07 17472 -17707 -17707 -0.00089529 -0.00060956 0.00041907 7997.6 2024-05-07 18:31:50,512 INFO [main.py:798]
{rank 0/64} MD step = 3700 step time: 00:00:00.152739 Performance: 71.855 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 18:32:11,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 740 160.24 -110.37 17563 -17673 -17673 -0.00045717 -0.00040002 0.00076195 8150.8 2024-05-07 18:32:26,574 INFO [main.py:798]
{rank 0/64} MD step = 3800 step time: 00:00:00.152766 Performance: 70.923 ns/day 0.338 hours/ns 4.104 steps/s 2024-05-07 18:32:36,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 760 161.6 -124.14 17712 -17836 -17836 -0.00091434 -0.00049527 0.0010667 8393.7 2024-05-07 18:32:53,033 INFO [main.py:798]
{rank 0/64} MD step = 3900 step time: 00:00:00.153955 Performance: 70.767 ns/day 0.339 hours/ns 4.095 steps/s 2024-05-07 18:32:59,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 780 158.93 -321.81 17419 -17741 -17741 -0.0006667 -0.00045717 0.00034288 8612.5 2024-05-07 18:33:15,452 INFO [main.py:798]
{rank 0/64} MD step = 4000 step time: 00:00:00.160802 Performance: 70.912 ns/day 0.338 hours/ns 4.104 steps/s 2024-05-07 18:33:20,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 161.5 -29.495 17701 -17730 -17730 -0.00038097 -0.00083814 0.00059051 8785.3 2024-05-07 18:33:36,808 INFO [main.py:798]
{rank 0/64} MD step = 4100 step time: 00:00:00.162890 Performance: 71.126 ns/day 0.337 hours/ns 4.116 steps/s 2024-05-07 18:33:41,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 820 160.98 -191.9 17643 -17835 -17835 -0.00091434 -0.00045717 0.00047622 8992.9 2024-05-07 18:33:57,034 INFO [main.py:798]
{rank 0/64} MD step = 4200 step time: 00:00:00.164005 Performance: 71.411 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-07 18:34:02,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 840 159.76 -272.4 17510 -17783 -17783 -0.00064766 -0.00057146 0.00099053 9177.4 2024-05-07 18:34:18,432 INFO [main.py:798]
{rank 0/64} MD step = 4300 step time: 00:00:00.160571 Performance: 71.604 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-07 18:34:24,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 160.79 -169.31 17622 -17792 -17792 -0.0006667 -0.0007048 0.00049527 9278.7 2024-05-07 18:34:40,096 INFO [main.py:798]
{rank 0/64} MD step = 4400 step time: 00:00:00.159878 Performance: 71.770 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-07 18:34:46,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 880 160.14 -72.393 17551 -17624 -17624 -0.00059051 -0.00041907 0.0007429 9486.2 2024-05-07 18:35:01,660 INFO [main.py:798]
{rank 0/64} MD step = 4500 step time: 00:00:00.160824 Performance: 71.937 ns/day 0.334 hours/ns 4.163 steps/s 2024-05-07 18:35:08,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 160.07 45.973 17544 -17498 -17498 -0.00049527 -0.00057146 0.00095243 9676.1 2024-05-07 18:35:23,914 INFO [main.py:798]
{rank 0/64} MD step = 4600 step time: 00:00:00.144589 Performance: 72.053 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-07 18:35:30,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 920 157.95 -385.48 17312 -17698 -17698 -0.00052384 -0.00041907 0.000781 9847.3 2024-05-07 18:35:47,356 INFO [main.py:798]
{rank 0/64} MD step = 4700 step time: 00:00:00.156360 Performance: 72.087 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-07 18:35:53,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 940 160.33 -102.23 17573 -17675 -17675 -0.00068575 -0.00041907 0.00049527 10034 2024-05-07 18:36:09,812 INFO [main.py:798]
{rank 0/64} MD step = 4800 step time: 00:00:00.161907 Performance: 72.182 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-07 18:36:15,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 960 160.74 -157.32 17617 -17774 -17774 -0.00080005 -0.00064766 0.0006667 10215 2024-05-07 18:36:31,919 INFO [main.py:798]
{rank 0/64} MD step = 4900 step time: 00:00:00.162231 Performance: 72.295 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-07 18:36:42,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 980 158.81 -199.7 17405 -17605 -17605 -0.00049527 -0.00089529 0.00059051 10399 2024-05-07 18:36:57,897 INFO [main.py:798]
{rank 0/64} MD step = 5000 step time: 00:00:00.175265 Performance: 72.170 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-07 18:37:04,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 1000 161.07 -84.989 17653 -17738 -17738 -0.00053336 -0.00091434 0.00083814 10527 2024-05-07 18:37:20,213 INFO [main.py:798]
{rank 0/64} MD step = 5100 step time: 00:00:00.164503 Performance: 72.266 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-07 18:37:32,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 1020 159.54 -46.515 17486 -17533 -17533 -0.000781 -0.00030478 0.00083814 10736 2024-05-07 18:37:48,574 INFO [main.py:798]
{rank 0/64} MD step = 5200 step time: 00:00:00.168386 Performance: 72.008 ns/day 0.333 hours/ns 4.167 steps/s 2024-05-07 18:38:02,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 1040 160.58 132.39 17600 -17468 -17468 -0.00059051 -0.00041907 0.00058099 10915 2024-05-07 18:38:17,978 INFO [main.py:798]
{rank 0/64} MD step = 5300 step time: 00:00:00.159341 Performance: 71.704 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-07 18:38:24,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 1060 160.33 -137.44 17573 -17710 -17710 -0.00044764 -0.00064766 0.00064766 11108 2024-05-07 18:38:39,345 INFO [main.py:798]
{rank 0/64} MD step = 5400 step time: 00:00:00.153210 Performance: 71.854 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-07 18:38:55,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 1080 159.72 -173.64 17505 -17679 -17679 -0.000781 -0.00082862 0.00060956 11307 2024-05-07 18:39:10,988 INFO [main.py:798]
{rank 0/64} MD step = 5500 step time: 00:00:00.161408 Performance: 71.444 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-07 18:39:19,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 1100 161.13 -55.052 17660 -17715 -17715 -0.00053336 -0.00070956 0.00057146 11510 2024-05-07 18:39:36,323 INFO [main.py:798]
{rank 0/64} MD step = 5600 step time: 00:00:00.192332 Performance: 71.384 ns/day 0.336 hours/ns 4.131 steps/s 2024-05-07 18:39:46,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 1120 158.81 -358.62 17406 -17764 -17764 -0.00038097 -0.00064766 0.00051431 11681 2024-05-07 18:40:02,457 INFO [main.py:798]
{rank 0/64} MD step = 5700 step time: 00:00:00.160343 Performance: 71.284 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-07 18:40:08,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 1140 161.17 -254.82 17664 -17919 -17919 -0.00064766 -0.00091434 0.00083814 11846 2024-05-07 18:40:24,276 INFO [main.py:798]
{rank 0/64} MD step = 5800 step time: 00:00:00.160423 Performance: 71.407 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-07 18:40:31,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 1160 161.89 99.019 17744 -17645 -17645 -0.0007048 -0.00091434 0.00055241 12018 2024-05-07 18:40:47,413 INFO [main.py:798]
{rank 0/64} MD step = 5900 step time: 00:00:00.158983 Performance: 71.460 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-07 18:40:55,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 1180 160.17 -219.57 17555 -17775 -17775 -0.00079052 -0.00060956 0.00028573 12190 2024-05-07 18:41:11,345 INFO [main.py:798]
{rank 0/64} MD step = 6000 step time: 00:00:00.165775 Performance: 71.473 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-07 18:41:17,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 160.1 -219.37 17547 -17767 -17767 -0.00036193 -0.000781 0.00049527 12345 2024-05-07 18:41:32,942 INFO [main.py:798]
{rank 0/64} MD step = 6100 step time: 00:00:00.156048 Performance: 71.598 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-07 18:41:41,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 1220 161.96 -84.301 17751 -17835 -17835 -0.00096196 -0.00045717 0.00097148 12513 2024-05-07 18:41:57,824 INFO [main.py:798]
{rank 0/64} MD step = 6200 step time: 00:00:00.158530 Performance: 71.562 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-07 18:42:02,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 1240 162.05 127.2 17761 -17634 -17634 -0.00060956 -0.00068575 0.00015239 12717 2024-05-07 18:42:18,442 INFO [main.py:798]
{rank 0/64} MD step = 6300 step time: 00:00:00.157752 Performance: 71.729 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-07 18:42:23,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 1260 161.46 191.39 17696 -17505 -17505 -0.00041907 -0.0011048 0.00053336 12927 2024-05-07 18:42:39,571 INFO [main.py:798]
{rank 0/64} MD step = 6400 step time: 00:00:00.147214 Performance: 71.867 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-07 18:42:46,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 1280 158.11 -395.55 17329 -17724 -17724 -0.00045717 -0.00038097 0.00057146 13062 2024-05-07 18:43:01,441 INFO [main.py:798]
{rank 0/64} MD step = 6500 step time: 00:00:00.148182 Performance: 71.967 ns/day 0.333 hours/ns 4.165 steps/s 2024-05-07 18:43:09,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 1300 158.89 -322.43 17415 -17737 -17737 -0.00072385 -0.00041907 0.00076195 13229 2024-05-07 18:43:24,892 INFO [main.py:798]
{rank 0/64} MD step = 6600 step time: 00:00:00.151965 Performance: 71.992 ns/day 0.333 hours/ns 4.166 steps/s 2024-05-07 18:43:29,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 1320 159.94 -16.509 17529 -17546 -17546 -0.00091434 -0.00053336 0.00091434 13378 2024-05-07 18:43:45,525 INFO [main.py:798]
{rank 0/64} MD step = 6700 step time: 00:00:00.163188 Performance: 72.143 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-07 18:43:50,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 1340 160.55 -8.8139 17596 -17605 -17605 -0.00062861 -0.00041907 0.00051431 13535 2024-05-07 18:44:07,086 INFO [main.py:798]
{rank 0/64} MD step = 6800 step time: 00:00:00.163221 Performance: 72.249 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-07 18:44:11,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 1360 160.09 -93.335 17546 -17639 -17639 -0.00063813 -0.00034288 0.00049527 13697 2024-05-07 18:44:27,906 INFO [main.py:798]
{rank 0/64} MD step = 6900 step time: 00:00:00.164414 Performance: 72.385 ns/day 0.332 hours/ns 4.189 steps/s 2024-05-07 18:44:34,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 1380 160.67 -258.58 17610 -17868 -17868 -0.00046669 -0.00060956 0.00060956 13848 2024-05-07 18:44:50,116 INFO [main.py:798]
{rank 0/64} MD step = 7000 step time: 00:00:00.156105 Performance: 72.457 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 18:45:02,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 1400 159.8 -389.74 17514 -17904 -17904 -0.0006667 -0.00045717 0.00022858 14004 2024-05-07 18:45:19,310 INFO [main.py:798]
{rank 0/64} MD step = 7100 step time: 00:00:00.161928 Performance: 72.229 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-07 18:45:26,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 1420 161.82 120.01 17735 -17615 -17615 -0.00034288 -0.00051431 0.00040002 14243 2024-05-07 18:45:42,524 INFO [main.py:798]
{rank 0/64} MD step = 7200 step time: 00:00:00.152974 Performance: 72.259 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-07 18:45:47,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 1440 160.34 -247.96 17574 -17822 -17822 -0.00060956 -0.00060956 0.00055241 14376 2024-05-07 18:46:04,107 INFO [main.py:798]
{rank 0/64} MD step = 7300 step time: 00:00:00.158652 Performance: 72.356 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-07 18:46:11,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 1460 158.44 -257.12 17365 -17622 -17622 -0.00064766 -0.00083814 0.00095243 14555 2024-05-07 18:46:28,275 INFO [main.py:798]
{rank 0/64} MD step = 7400 step time: 00:00:00.155235 Performance: 72.344 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-07 18:46:35,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 1480 158.86 -316.15 17411 -17727 -17727 -0.0006667 -0.00038097 0.00037145 14729 2024-05-07 18:46:51,476 INFO [main.py:798]
{rank 0/64} MD step = 7500 step time: 00:00:00.153049 Performance: 72.372 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 18:46:57,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 162.82 10.432 17845 -17835 -17835 -0.00099053 -0.00051431 0.00091434 14852 2024-05-07 18:47:15,818 INFO [main.py:798]
{rank 0/64} MD step = 7600 step time: 00:00:00.142571 Performance: 72.353 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-07 18:47:21,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 1520 159.89 -173.27 17524 -17697 -17697 -0.00038097 -0.0006667 0.00034288 15055 2024-05-07 18:47:37,631 INFO [main.py:798]
{rank 0/64} MD step = 7700 step time: 00:00:00.159512 Performance: 72.435 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 18:47:44,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 1540 163.57 182.64 17927 -17744 -17744 -0.00068575 -0.0010667 0.000781 15244 2024-05-07 18:48:00,322 INFO [main.py:798]
{rank 0/64} MD step = 7800 step time: 00:00:00.156694 Performance: 72.480 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-07 18:48:05,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 1560 161.3 -154.94 17679 -17834 -17834 -0.00060956 -0.00081909 0.00047622 15415 2024-05-07 18:48:20,886 INFO [main.py:798]
{rank 0/64} MD step = 7900 step time: 00:00:00.160911 Performance: 72.606 ns/day 0.331 hours/ns 4.202 steps/s 2024-05-07 18:48:26,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 1580 161.59 278.23 17710 -17432 -17432 -0.00047622 -0.00091434 0.00032383 15596 2024-05-07 18:48:42,699 INFO [main.py:798]
{rank 0/64} MD step = 8000 step time: 00:00:00.152756 Performance: 72.682 ns/day 0.330 hours/ns 4.206 steps/s 2024-05-07 18:48:48,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 1600 159.84 -129.71 17518 -17648 -17648 -0.00072385 -0.00082862 0.00038097 15780 2024-05-07 18:49:04,313 INFO [main.py:798]
{rank 0/64} MD step = 8100 step time: 00:00:00.156306 Performance: 72.764 ns/day 0.330 hours/ns 4.211 steps/s 2024-05-07 18:49:12,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 1620 161.41 26.433 17690 -17664 -17664 -0.00053336 -0.00083814 0.00047622 15992 2024-05-07 18:49:28,246 INFO [main.py:798]
{rank 0/64} MD step = 8200 step time: 00:00:00.156754 Performance: 72.757 ns/day 0.330 hours/ns 4.210 steps/s 2024-05-07 18:49:34,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 1640 159.02 -385.98 17429 -17815 -17815 -0.00068575 -0.00072385 0.00045717 16142 2024-05-07 18:49:50,651 INFO [main.py:798]
{rank 0/64} MD step = 8300 step time: 00:00:00.149250 Performance: 72.806 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-07 18:49:56,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 1660 160.17 -255.46 17555 -17810 -17810 -0.00076195 -0.00060956 0.00086672 16332 2024-05-07 18:50:12,615 INFO [main.py:798]
{rank 0/64} MD step = 8400 step time: 00:00:00.141618 Performance: 72.871 ns/day 0.329 hours/ns 4.217 steps/s 2024-05-07 18:50:30,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 1680 158.41 -623.24 17362 -17985 -17985 -0.00081909 -0.00076195 0.00091434 16490 2024-05-07 18:50:46,437 INFO [main.py:798]
{rank 0/64} MD step = 8500 step time: 00:00:00.174450 Performance: 72.508 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 18:50:52,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 1700 158.35 -522.97 17355 -17878 -17878 -0.00043812 -0.00072385 0.00080005 16692 2024-05-07 18:51:08,611 INFO [main.py:798]
{rank 0/64} MD step = 8600 step time: 00:00:00.174752 Performance: 72.566 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 18:51:13,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 1720 160.85 -34.06 17629 -17664 -17664 -0.00034288 -0.00049527 0.00053336 16921 2024-05-07 18:51:29,334 INFO [main.py:798]
{rank 0/64} MD step = 8700 step time: 00:00:00.174233 Performance: 72.675 ns/day 0.330 hours/ns 4.206 steps/s 2024-05-07 18:51:35,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 1740 159.09 -160.25 17436 -17597 -17597 -0.00030478 -0.00054289 0.0004286 17109 2024-05-07 18:51:50,794 INFO [main.py:798]
{rank 0/64} MD step = 8800 step time: 00:00:00.159907 Performance: 72.755 ns/day 0.330 hours/ns 4.210 steps/s 2024-05-07 18:51:58,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 1760 161.87 50.587 17741 -17691 -17691 -0.00051431 -0.0003524 0.00059051 17248 2024-05-07 18:52:13,407 INFO [main.py:798]
{rank 0/64} MD step = 8900 step time: 00:00:00.154467 Performance: 72.794 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-07 18:52:20,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 1780 159.38 -244.5 17469 -17713 -17713 -0.00043812 -0.00068575 0.00065718 17457 2024-05-07 18:52:36,354 INFO [main.py:798]
{rank 0/64} MD step = 9000 step time: 00:00:00.190349 Performance: 72.821 ns/day 0.330 hours/ns 4.214 steps/s 2024-05-07 18:52:45,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 1800 159.76 -258.64 17510 -17769 -17769 -0.00083814 -0.00049527 0.0010572 17666 2024-05-07 18:53:00,883 INFO [main.py:798]
{rank 0/64} MD step = 9100 step time: 00:00:00.164232 Performance: 72.794 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-07 18:53:08,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 1820 163.94 63.245 17968 -17905 -17905 -0.00051431 -0.00040955 0.00053336 17808 2024-05-07 18:53:24,405 INFO [main.py:798]
{rank 0/64} MD step = 9200 step time: 00:00:00.159140 Performance: 72.802 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-07 18:53:44,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 1840 159.37 -275.76 17467 -17743 -17743 -0.00045717 -0.00095243 0.00085719 17931 2024-05-07 18:54:00,648 INFO [main.py:798]
{rank 0/64} MD step = 9300 step time: 00:00:00.156279 Performance: 72.391 ns/day 0.332 hours/ns 4.189 steps/s 2024-05-07 18:54:06,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 1860 159.09 -391.31 17436 -17827 -17827 -0.00085719 -0.00068575 0.00087624 18120 2024-05-07 18:54:22,557 INFO [main.py:798]
{rank 0/64} MD step = 9400 step time: 00:00:00.154323 Performance: 72.455 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 18:54:29,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 1880 160.42 91.24 17582 -17491 -17491 -0.00098101 -0.00083814 0.00045717 18312 2024-05-07 18:54:46,183 INFO [main.py:798]
{rank 0/64} MD step = 9500 step time: 00:00:00.167024 Performance: 72.462 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 18:54:52,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 1900 161.28 -40.521 17677 -17717 -17717 -0.00060956 -0.00053336 0.0006667 18474 2024-05-07 18:55:08,427 INFO [main.py:798]
{rank 0/64} MD step = 9600 step time: 00:00:00.152785 Performance: 72.513 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 18:55:14,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 1920 160.36 -92.486 17575 -17668 -17668 -0.00059051 -0.00076195 0.00040002 18661 2024-05-07 18:55:31,117 INFO [main.py:798]
{rank 0/64} MD step = 9700 step time: 00:00:00.149862 Performance: 72.548 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-07 18:55:39,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 1940 161.67 34.623 17719 -17684 -17684 -0.0011048 -0.00076195 0.00080005 18879 2024-05-07 18:55:54,960 INFO [main.py:798]
{rank 0/64} MD step = 9800 step time: 00:00:00.146050 Performance: 72.548 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-07 18:56:04,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 1960 162.05 190.6 17761 -17570 -17570 -0.00057146 -0.0006667 0.00053336 19031 2024-05-07 18:56:20,632 INFO [main.py:798]
{rank 0/64} MD step = 9900 step time: 00:00:00.151844 Performance: 72.491 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 18:56:27,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 1980 161.38 -47.814 17688 -17735 -17735 -0.00080005 -0.00041907 0.00030478 19175 2024-05-07 18:56:42,985 INFO [main.py:798]
{rank 0/64} MD step = 10000 step time: 00:00:00.148131 Performance: 72.536 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-07 18:56:50,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 2000 157.74 -482.61 17288 -17771 -17771 -0.00087624 -0.00060956 0.00085719 19296 2024-05-07 18:57:06,039 INFO [main.py:798]
{rank 0/64} MD step = 10100 step time: 00:00:00.153171 Performance: 72.559 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 18:57:14,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10100 2020 159.45 -260.72 17476 -17737 -17737 -0.00047622 -0.0006667 0.00053336 19518 2024-05-07 18:57:29,691 INFO [main.py:798]
{rank 0/64} MD step = 10200 step time: 00:00:00.152824 Performance: 72.564 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 18:57:42,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10200 2040 162.17 82.971 17774 -17691 -17691 -0.00091434 -0.00047622 0.000781 19696 2024-05-07 18:57:57,969 INFO [main.py:798]
{rank 0/64} MD step = 10300 step time: 00:00:00.163465 Performance: 72.432 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 18:58:03,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10300 2060 161.55 -33.036 17706 -17739 -17739 -0.00076195 -0.0007429 0.00026668 19879 2024-05-07 18:58:19,147 INFO [main.py:798]
{rank 0/64} MD step = 10400 step time: 00:00:00.139647 Performance: 72.510 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 18:58:31,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10400 2080 160.21 40.246 17560 -17519 -17519 -0.00060956 -0.00076195 0.00095243 20072 2024-05-07 18:58:47,689 INFO [main.py:798]
{rank 0/64} MD step = 10500 step time: 00:00:00.159041 Performance: 72.374 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 18:58:53,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 160.89 -28.89 17633 -17662 -17662 -0.00058099 -0.00076195 0.00049527 20293 2024-05-07 18:59:09,662 INFO [main.py:798]
{rank 0/64} MD step = 10600 step time: 00:00:00.160385 Performance: 72.429 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 18:59:14,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10600 2120 157.8 -509.1 17296 -17805 -17805 -0.00060956 -0.00056194 0.0007429 20425 2024-05-07 18:59:31,574 INFO [main.py:798]
{rank 0/64} MD step = 10700 step time: 00:00:00.160380 Performance: 72.484 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-07 18:59:41,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10700 2140 159.79 -173.87 17513 -17687 -17687 -0.00053336 -0.00091434 0.0003143 20572 2024-05-07 18:59:57,382 INFO [main.py:798]
{rank 0/64} MD step = 10800 step time: 00:00:00.159817 Performance: 72.429 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 19:00:04,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10800 2160 160.11 -359.38 17548 -17908 -17908 -0.00080005 -0.00059051 0.00053336 20725 2024-05-07 19:00:21,432 INFO [main.py:798]
{rank 0/64} MD step = 10900 step time: 00:00:00.154789 Performance: 72.423 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 19:00:31,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 2180 162.44 27.416 17804 -17776 -17776 -0.00060956 -0.00083814 0.0007429 20930 2024-05-07 19:00:47,314 INFO [main.py:798]
{rank 0/64} MD step = 11000 step time: 00:00:00.156557 Performance: 72.367 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 19:00:57,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 161.86 -10.157 17740 -17751 -17751 -0.00038097 -0.00095243 0.00053336 21133 2024-05-07 19:01:12,950 INFO [main.py:798]
{rank 0/64} MD step = 11100 step time: 00:00:00.157467 Performance: 72.319 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-07 19:01:20,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11100 2220 161.77 457.5 17731 -17273 -17273 -0.00051431 -0.00049527 0.000781 21354 2024-05-07 19:01:35,970 INFO [main.py:798]
{rank 0/64} MD step = 11200 step time: 00:00:00.168417 Performance: 72.343 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-07 19:01:43,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 2240 158.44 -115.92 17365 -17481 -17481 -0.00083814 -0.00045717 0.00069528 21509 2024-05-07 19:01:57,862 INFO [main.py:798]
{rank 0/64} MD step = 11300 step time: 00:00:00.149268 Performance: 72.397 ns/day 0.332 hours/ns 4.190 steps/s 2024-05-07 19:02:09,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11300 2260 161.16 -115.83 17663 -17779 -17779 -0.0006667 -0.00051431 0.00081909 21660 2024-05-07 19:02:25,716 INFO [main.py:798]
{rank 0/64} MD step = 11400 step time: 00:00:00.162841 Performance: 72.291 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-07 19:02:31,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11400 2280 161.62 -2.9911 17713 -17716 -17716 -0.00038097 -0.0007048 0.00055241 21828 2024-05-07 19:02:48,023 INFO [main.py:798]
{rank 0/64} MD step = 11500 step time: 00:00:00.162853 Performance: 72.333 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-07 19:02:55,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 159.64 -157.76 17496 -17654 -17654 -0.00087624 -0.00068575 0.00076195 22008 2024-05-07 19:03:11,162 INFO [main.py:798]
{rank 0/64} MD step = 11600 step time: 00:00:00.150209 Performance: 72.352 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-07 19:03:17,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11600 2320 158.72 -424.96 17396 -17820 -17820 -0.00064766 -0.00083814 0.00057146 22120 2024-05-07 19:03:34,116 INFO [main.py:798]
{rank 0/64} MD step = 11700 step time: 00:00:00.142623 Performance: 72.376 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-07 19:03:39,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 2340 158.71 -257.87 17394 -17652 -17652 -0.00076195 -0.00064766 0.00072385 22354 2024-05-07 19:03:54,714 INFO [main.py:798]
{rank 0/64} MD step = 11800 step time: 00:00:00.173231 Performance: 72.461 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-07 19:04:13,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 2360 161.6 -27.528 17711 -17739 -17739 -0.00049527 -0.00060956 0.00069528 22557 2024-05-07 19:04:28,871 INFO [main.py:798]
{rank 0/64} MD step = 11900 step time: 00:00:00.156032 Performance: 72.198 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-07 19:04:34,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11900 2380 160.92 -214.23 17638 -17852 -17852 -0.0008429 -0.00072385 0.00091434 22753 2024-05-07 19:04:50,357 INFO [main.py:798]
{rank 0/64} MD step = 12000 step time: 00:00:00.163822 Performance: 72.260 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-07 19:04:57,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 2400 160.14 -141.49 17552 -17694 -17694 -0.00049527 -0.00085719 0.00064766 22989 2024-05-07 19:05:13,865 INFO [main.py:798]
{rank 0/64} MD step = 12100 step time: 00:00:00.165389 Performance: 72.270 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-07 19:05:18,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12100 2420 160.42 -336.67 17582 -17919 -17919 -0.00032383 -0.00072385 0.00057146 23143 2024-05-07 19:05:34,892 INFO [main.py:798]
{rank 0/64} MD step = 12200 step time: 00:00:00.169902 Performance: 72.342 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-07 19:05:39,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12200 2440 159.65 -265.15 17498 -17763 -17763 -0.00064766 -0.000781 0.00037145 23359 2024-05-07 19:05:55,324 INFO [main.py:798]
{rank 0/64} MD step = 12300 step time: 00:00:00.157585 Performance: 72.427 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-07 19:06:02,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12300 2460 161.25 10.875 17673 -17662 -17662 -0.00068575 -0.0007429 0.00047622 23551 2024-05-07 19:06:18,803 INFO [main.py:798]
{rank 0/64} MD step = 12400 step time: 00:00:00.160040 Performance: 72.436 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-07 19:06:23,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 2480 159.41 -523.34 17472 -17995 -17995 -0.00080005 -0.00083814 0.00091434 23684 2024-05-07 19:06:39,655 INFO [main.py:798]
{rank 0/64} MD step = 12500 step time: 00:00:00.163089 Performance: 72.509 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-07 19:06:45,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 160.34 -36.495 17573 -17610 -17610 -0.00099053 -0.00045717 0.00053336 23857 2024-05-07 19:07:01,621 INFO [main.py:798]
{rank 0/64} MD step = 12600 step time: 00:00:00.161642 Performance: 72.554 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 19:07:07,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12600 2520 160.84 -84.406 17628 -17713 -17713 -0.00057146 -0.00080005 0.00049527 23978 2024-05-07 19:07:25,410 INFO [main.py:798]
{rank 0/64} MD step = 12700 step time: 00:00:00.162124 Performance: 72.555 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-07 19:07:31,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12700 2540 159.12 -198.15 17440 -17638 -17638 -0.00028573 -0.00068575 0.00085243 24172 2024-05-07 19:07:46,791 INFO [main.py:798]
{rank 0/64} MD step = 12800 step time: 00:00:00.171821 Performance: 72.613 ns/day 0.331 hours/ns 4.202 steps/s 2024-05-07 19:07:53,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 2560 162.56 14.775 17817 -17802 -17802 -0.00083814 -0.0006667 0.00087624 24329 2024-05-07 19:08:08,985 INFO [main.py:798]
{rank 0/64} MD step = 12900 step time: 00:00:00.165432 Performance: 72.651 ns/day 0.330 hours/ns 4.204 steps/s 2024-05-07 19:08:14,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12900 2580 161.43 -54.57 17693 -17748 -17748 -0.00091434 -0.0007048 0.0007048 24525 2024-05-07 19:08:30,225 INFO [main.py:798]
{rank 0/64} MD step = 13000 step time: 00:00:00.148757 Performance: 72.711 ns/day 0.330 hours/ns 4.208 steps/s 2024-05-07 19:08:37,881 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 2600 160.6 -160.55 17602 -17762 -17762 -0.00064766 -0.00017144 0.00041907 24763 2024-05-07 19:08:53,806 INFO [main.py:798]
{rank 0/64} MD step = 13100 step time: 00:00:00.155709 Performance: 72.715 ns/day 0.330 hours/ns 4.208 steps/s 2024-05-07 19:08:59,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13100 2620 161.01 -95.1 17647 -17742 -17742 -0.00075242 -0.00064766 0.00091434 24879 2024-05-07 19:09:15,251 INFO [main.py:798]
{rank 0/64} MD step = 13200 step time: 00:00:00.145770 Performance: 72.769 ns/day 0.330 hours/ns 4.211 steps/s 2024-05-07 19:09:19,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13200 2640 160.66 -269.74 17609 -17878 -17878 -0.00090481 -0.00050003 0.00040002 25032 2024-05-07 19:09:35,135 INFO [main.py:798]
{rank 0/64} MD step = 13300 step time: 00:00:00.167190 Performance: 72.858 ns/day 0.329 hours/ns 4.216 steps/s 2024-05-07 19:09:45,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13300 2660 159.81 -297.35 17515 -17813 -17813 -0.00057146 -0.00095243 0.00064766 25208 2024-05-07 19:10:00,694 INFO [main.py:798]
{rank 0/64} MD step = 13400 step time: 00:00:00.172246 Performance: 72.816 ns/day 0.330 hours/ns 4.214 steps/s 2024-05-07 19:10:06,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 2680 161.24 66.338 17672 -17605 -17605 -0.00028573 -0.00043812 0.00051431 25363 2024-05-07 19:10:21,697 INFO [main.py:798]
{rank 0/64} MD step = 13500 step time: 00:00:00.143975 Performance: 72.878 ns/day 0.329 hours/ns 4.217 steps/s 2024-05-07 19:10:28,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 2700 163.53 71.161 17923 -17852 -17852 -0.00089529 -0.00086672 0.00060956 25553 2024-05-07 19:10:44,255 INFO [main.py:798]
{rank 0/64} MD step = 13600 step time: 00:00:00.152903 Performance: 72.904 ns/day 0.329 hours/ns 4.219 steps/s 2024-05-07 19:10:48,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13600 2720 161.15 -199.44 17663 -17862 -17862 -0.00097148 -0.00076195 0.00091434 25730 2024-05-07 19:11:04,887 INFO [main.py:798]
{rank 0/64} MD step = 13700 step time: 00:00:00.142584 Performance: 72.973 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-07 19:11:10,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13700 2740 159.78 -364.63 17513 -17877 -17877 -0.00045717 -0.00061908 0.00057146 25916 2024-05-07 19:11:26,861 INFO [main.py:798]
{rank 0/64} MD step = 13800 step time: 00:00:00.150822 Performance: 73.011 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-07 19:11:32,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 2760 158.96 -353.57 17422 -17776 -17776 -0.00099053 -0.00034288 0.00053336 26131 2024-05-07 19:11:49,409 INFO [main.py:798]
{rank 0/64} MD step = 13900 step time: 00:00:00.161691 Performance: 73.036 ns/day 0.329 hours/ns 4.227 steps/s 2024-05-07 19:11:55,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 2780 158.86 -276.49 17411 -17688 -17688 -0.00091434 -0.00096196 0.00072385 26327 2024-05-07 19:12:10,521 INFO [main.py:798]
{rank 0/64} MD step = 14000 step time: 00:00:00.162337 Performance: 73.092 ns/day 0.328 hours/ns 4.230 steps/s 2024-05-07 19:12:17,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 2800 158.34 -470.15 17354 -17824 -17824 -0.00041907 -0.00049527 0.00080481 26499 2024-05-07 19:12:32,828 INFO [main.py:798]
{rank 0/64} MD step = 14100 step time: 00:00:00.152053 Performance: 73.121 ns/day 0.328 hours/ns 4.232 steps/s 2024-05-07 19:12:39,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14100 2820 157.88 -321.29 17304 -17625 -17625 -0.00064766 -0.00076195 0.00072385 26719 2024-05-07 19:12:54,741 INFO [main.py:798]
{rank 0/64} MD step = 14200 step time: 00:00:00.149246 Performance: 73.159 ns/day 0.328 hours/ns 4.234 steps/s 2024-05-07 19:13:00,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 2840 160.12 -134.38 17549 -17683 -17683 -0.00041907 -0.00053336 0.00043812 26862 2024-05-07 19:13:16,665 INFO [main.py:798]
{rank 0/64} MD step = 14300 step time: 00:00:00.158774 Performance: 73.195 ns/day 0.328 hours/ns 4.236 steps/s 2024-05-07 19:13:22,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 2860 158.8 -263.28 17404 -17668 -17668 -0.00076195 -0.00054765 0.00091434 27084 2024-05-07 19:13:38,692 INFO [main.py:798]
{rank 0/64} MD step = 14400 step time: 00:00:00.167707 Performance: 73.229 ns/day 0.328 hours/ns 4.238 steps/s 2024-05-07 19:13:46,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14400 2880 162.73 24.811 17836 -17811 -17811 -0.00060956 -0.0003524 0.00057146 27251 2024-05-07 19:14:02,116 INFO [main.py:798]
{rank 0/64} MD step = 14500 step time: 00:00:00.168775 Performance: 73.233 ns/day 0.328 hours/ns 4.238 steps/s 2024-05-07 19:14:07,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 161 -93.125 17646 -17739 -17739 -0.00064766 -0.00097148 0.00087624 27483 2024-05-07 19:14:23,461 INFO [main.py:798]
{rank 0/64} MD step = 14600 step time: 00:00:00.165498 Performance: 73.281 ns/day 0.328 hours/ns 4.241 steps/s 2024-05-07 19:14:30,252 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14600 2920 159.63 -43.947 17495 -17539 -17539 -0.00072385 -0.00053336 0.00045717 27660 2024-05-07 19:14:46,322 INFO [main.py:798]
{rank 0/64} MD step = 14700 step time: 00:00:00.203027 Performance: 73.296 ns/day 0.327 hours/ns 4.242 steps/s 2024-05-07 19:14:56,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14700 2940 162.13 116.79 17770 -17653 -17653 -0.00053336 -0.0007048 0.00015239 27842 2024-05-07 19:15:11,899 INFO [main.py:798]
{rank 0/64} MD step = 14800 step time: 00:00:00.155401 Performance: 73.254 ns/day 0.328 hours/ns 4.239 steps/s 2024-05-07 19:15:21,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14800 2960 160.31 -92.255 17570 -17662 -17662 -0.00065718 -0.0007429 0.00017144 28024 2024-05-07 19:15:38,505 INFO [main.py:798]
{rank 0/64} MD step = 14900 step time: 00:00:00.158831 Performance: 73.191 ns/day 0.328 hours/ns 4.236 steps/s 2024-05-07 19:15:47,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 2980 159.41 -473.3 17471 -17944 -17944 -0.00041907 -0.00051431 0.00064766 28191 2024-05-07 19:16:04,073 INFO [main.py:798]
{rank 0/64} MD step = 15000 step time: 00:00:00.156021 Performance: 73.151 ns/day 0.328 hours/ns 4.233 steps/s 2024-05-07 19:16:12,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 159.51 -297.39 17482 -17779 -17779 -0.00076195 -0.00047622 0.00049527 28378 2024-05-07 19:16:29,485 INFO [main.py:798]
{rank 0/64} MD step = 15100 step time: 00:00:00.157397 Performance: 73.114 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-07 19:16:37,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15100 3020 159.73 -61.171 17506 -17567 -17567 -0.00057146 -0.00047622 0.00064766 28576 2024-05-07 19:16:53,612 INFO [main.py:798]
{rank 0/64} MD step = 15200 step time: 00:00:00.155660 Performance: 73.104 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-07 19:17:00,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15200 3040 158.83 -302.36 17408 -17711 -17711 -0.00091434 -0.00091434 0.00038097 28751 2024-05-07 19:17:16,869 INFO [main.py:798]
{rank 0/64} MD step = 15300 step time: 00:00:00.157222 Performance: 73.112 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-07 19:17:24,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15300 3060 160.57 -60.128 17599 -17659 -17659 -0.00045717 -0.00091434 0.00083814 28957 2024-05-07 19:17:40,677 INFO [main.py:798]
{rank 0/64} MD step = 15400 step time: 00:00:00.156553 Performance: 73.108 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-07 19:17:48,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15400 3080 159.93 -169.88 17528 -17698 -17698 -0.00022858 -0.00080005 0.00080005 29110 2024-05-07 19:18:04,484 INFO [main.py:798]
{rank 0/64} MD step = 15500 step time: 00:00:00.139892 Performance: 73.105 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-07 19:18:13,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 3100 159.98 -275.47 17534 -17809 -17809 -0.00053336 -0.00068575 0.00028573 29288 2024-05-07 19:18:29,100 INFO [main.py:798]
{rank 0/64} MD step = 15600 step time: 00:00:00.155567 Performance: 73.086 ns/day 0.328 hours/ns 4.229 steps/s 2024-05-07 19:18:35,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15600 3120 159.72 -228.38 17505 -17733 -17733 -0.00060003 -0.00053336 0.00030478 29513 2024-05-07 19:18:51,722 INFO [main.py:798]
{rank 0/64} MD step = 15700 step time: 00:00:00.154290 Performance: 73.106 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-07 19:18:58,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15700 3140 160.02 -43.589 17538 -17582 -17582 -0.00068575 -0.00091434 0.00043812 29708 2024-05-07 19:19:14,929 INFO [main.py:798]
{rank 0/64} MD step = 15800 step time: 00:00:00.158759 Performance: 73.114 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-07 19:19:23,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15800 3160 158.7 -173.25 17394 -17567 -17567 -0.00053336 -0.00028573 0.00068575 29884 2024-05-07 19:19:38,996 INFO [main.py:798]
{rank 0/64} MD step = 15900 step time: 00:00:00.160753 Performance: 73.106 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-07 19:19:46,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 15900 3180 158.58 -55.315 17381 -17436 -17436 -0.00082862 -0.00083814 0.000781 30040 2024-05-07 19:20:01,931 INFO [main.py:798]
{rank 0/64} MD step = 16000 step time: 00:00:00.153611 Performance: 73.119 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-07 19:20:10,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 162.36 245.3 17795 -17550 -17550 -0.00078576 -0.00065718 0.00095243 30218 2024-05-07 19:20:25,750 INFO [main.py:798]
{rank 0/64} MD step = 16100 step time: 00:00:00.153848 Performance: 73.116 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-07 19:20:34,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16100 3220 160.94 131.06 17639 -17508 -17508 -0.00072385 -0.00061908 0.00072385 30421 2024-05-07 19:20:50,786 INFO [main.py:798]
{rank 0/64} MD step = 16200 step time: 00:00:00.158908 Performance: 73.089 ns/day 0.328 hours/ns 4.230 steps/s 2024-05-07 19:20:58,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16200 3240 159.03 -95.029 17430 -17525 -17525 -0.0007429 -0.00080005 0.00087624 30609 2024-05-07 19:21:14,988 INFO [main.py:798]
{rank 0/64} MD step = 16300 step time: 00:00:00.159241 Performance: 73.078 ns/day 0.328 hours/ns 4.229 steps/s 2024-05-07 19:21:24,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 3260 159.03 -350.24 17430 -17781 -17781 -0.00080005 -0.00081909 0.00060956 30775 2024-05-07 19:21:40,359 INFO [main.py:798]
{rank 0/64} MD step = 16400 step time: 00:00:00.161851 Performance: 73.046 ns/day 0.329 hours/ns 4.227 steps/s 2024-05-07 19:21:47,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16400 3280 159.81 -383.27 17515 -17899 -17899 -0.0003905 -0.00022858 0.00057146 30990 2024-05-07 19:22:04,019 INFO [main.py:798]
{rank 0/64} MD step = 16500 step time: 00:00:00.158306 Performance: 73.046 ns/day 0.329 hours/ns 4.227 steps/s 2024-05-07 19:22:11,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 161.64 -166.61 17716 -17882 -17882 -0.00053336 -0.00060956 0.00087624 31185 2024-05-07 19:22:27,614 INFO [main.py:798]
{rank 0/64} MD step = 16600 step time: 00:00:00.157065 Performance: 73.047 ns/day 0.329 hours/ns 4.227 steps/s 2024-05-07 19:22:43,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 3320 161.56 -98.56 17707 -17805 -17805 -0.00091434 -0.00045717 0.00045717 31363 2024-05-07 19:23:00,017 INFO [main.py:798]
{rank 0/64} MD step = 16700 step time: 00:00:00.160321 Performance: 72.886 ns/day 0.329 hours/ns 4.218 steps/s 2024-05-07 19:23:10,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16700 3340 158.96 -379.06 17423 -17802 -17802 -0.00011429 -0.000781 0.00020954 31506 2024-05-07 19:23:26,108 INFO [main.py:798]
{rank 0/64} MD step = 16800 step time: 00:00:00.155280 Performance: 72.842 ns/day 0.329 hours/ns 4.215 steps/s 2024-05-07 19:23:33,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16800 3360 161.99 78.516 17754 -17675 -17675 -0.00060956 -0.00072385 0.00049527 31764 2024-05-07 19:23:48,670 INFO [main.py:798]
{rank 0/64} MD step = 16900 step time: 00:00:00.158296 Performance: 72.863 ns/day 0.329 hours/ns 4.217 steps/s 2024-05-07 19:23:55,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 3380 162.71 215.01 17833 -17618 -17618 -0.00030478 -0.00060956 0.00095243 31922 2024-05-07 19:24:11,575 INFO [main.py:798]
{rank 0/64} MD step = 17000 step time: 00:00:00.149187 Performance: 72.878 ns/day 0.329 hours/ns 4.217 steps/s 2024-05-07 19:24:18,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 3400 160.53 -30.482 17594 -17625 -17625 -0.00034288 -0.00059051 0.00026668 32106 2024-05-07 19:24:34,562 INFO [main.py:798]
{rank 0/64} MD step = 17100 step time: 00:00:00.166819 Performance: 72.891 ns/day 0.329 hours/ns 4.218 steps/s 2024-05-07 19:24:41,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17100 3420 162.18 -106.18 17775 -17881 -17881 -0.00041907 -0.00038097 0.00053336 32288 2024-05-07 19:24:56,372 INFO [main.py:798]
{rank 0/64} MD step = 17200 step time: 00:00:00.184912 Performance: 72.925 ns/day 0.329 hours/ns 4.220 steps/s 2024-05-07 19:25:03,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 3440 160.22 -82.171 17560 -17642 -17642 -0.00034288 -0.00065718 0.00076195 32518 2024-05-07 19:25:19,850 INFO [main.py:798]
{rank 0/64} MD step = 17300 step time: 00:00:00.163713 Performance: 72.929 ns/day 0.329 hours/ns 4.220 steps/s 2024-05-07 19:25:25,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 3460 156.83 -371.4 17189 -17560 -17560 -0.00089529 -0.0006667 0.00068575 32651 2024-05-07 19:25:41,734 INFO [main.py:798]
{rank 0/64} MD step = 17400 step time: 00:00:00.164979 Performance: 72.961 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-07 19:25:47,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17400 3480 158.29 -324.94 17349 -17673 -17673 -0.00064766 -0.00091434 0.00096196 32821 2024-05-07 19:26:03,525 INFO [main.py:798]
{rank 0/64} MD step = 17500 step time: 00:00:00.155525 Performance: 72.994 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-07 19:26:09,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 3500 158.31 -419.64 17351 -17771 -17771 -0.00049527 -0.00075242 0.00056194 33049 2024-05-07 19:26:25,784 INFO [main.py:798]
{rank 0/64} MD step = 17600 step time: 00:00:00.145976 Performance: 73.019 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-07 19:26:30,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17600 3520 158.64 -265.71 17387 -17653 -17653 -0.00076195 -0.00040002 0.00068575 33226 2024-05-07 19:26:47,853 INFO [main.py:798]
{rank 0/64} MD step = 17700 step time: 00:00:00.147894 Performance: 73.047 ns/day 0.329 hours/ns 4.227 steps/s 2024-05-07 19:26:58,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17700 3540 159.63 -187.73 17495 -17683 -17683 -0.00084767 -0.0004286 0.00091434 33369 2024-05-07 19:27:13,998 INFO [main.py:798]
{rank 0/64} MD step = 17800 step time: 00:00:00.158011 Performance: 73.003 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-07 19:27:28,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17800 3560 158.73 -262.12 17397 -17659 -17659 -0.00045717 -0.00064766 0.00022858 33529 2024-05-07 19:27:43,633 INFO [main.py:798]
{rank 0/64} MD step = 17900 step time: 00:00:00.165235 Performance: 72.901 ns/day 0.329 hours/ns 4.219 steps/s 2024-05-07 19:27:52,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 3580 160.77 -60.687 17620 -17681 -17681 -0.00087624 -0.00028573 0.00053336 33674 2024-05-07 19:28:07,480 INFO [main.py:798]
{rank 0/64} MD step = 18000 step time: 00:00:00.159499 Performance: 72.898 ns/day 0.329 hours/ns 4.219 steps/s 2024-05-07 19:28:18,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 3600 158.63 -254.88 17386 -17641 -17641 -0.00049527 -0.00060003 0.00076195 33892 2024-05-07 19:28:34,809 INFO [main.py:798]
{rank 0/64} MD step = 18100 step time: 00:00:00.162448 Performance: 72.837 ns/day 0.330 hours/ns 4.215 steps/s 2024-05-07 19:28:43,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18100 3620 156.96 -603.66 17203 -17807 -17807 -0.00060956 -0.00055241 0.00048574 34057 2024-05-07 19:28:59,265 INFO [main.py:798]
{rank 0/64} MD step = 18200 step time: 00:00:00.147194 Performance: 72.824 ns/day 0.330 hours/ns 4.214 steps/s 2024-05-07 19:29:08,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18200 3640 160.94 -98.058 17640 -17738 -17738 -0.00028573 -0.00034288 0.00066194 34233 2024-05-07 19:29:24,168 INFO [main.py:798]
{rank 0/64} MD step = 18300 step time: 00:00:00.149346 Performance: 72.805 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-07 19:29:33,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18300 3660 161.05 19.701 17652 -17632 -17632 -0.00071433 -0.00045717 0.00051431 34419 2024-05-07 19:29:48,701 INFO [main.py:798]
{rank 0/64} MD step = 18400 step time: 00:00:00.164026 Performance: 72.791 ns/day 0.330 hours/ns 4.212 steps/s 2024-05-07 19:29:55,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18400 3680 161.87 -118.75 17741 -17860 -17860 -0.00089529 -0.00045717 0.00057146 34597 2024-05-07 19:30:11,502 INFO [main.py:798]
{rank 0/64} MD step = 18500 step time: 00:00:00.167995 Performance: 72.807 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-07 19:30:18,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 3700 160.42 -277.71 17583 -17860 -17860 -0.00053336 -0.00080005 0.00099053 34766 2024-05-07 19:30:34,210 INFO [main.py:798]
{rank 0/64} MD step = 18600 step time: 00:00:00.160490 Performance: 72.824 ns/day 0.330 hours/ns 4.214 steps/s 2024-05-07 19:30:40,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18600 3720 159.34 -149.72 17464 -17614 -17614 -0.00083814 -0.00038097 0.00047622 34976 2024-05-07 19:30:56,174 INFO [main.py:798]
{rank 0/64} MD step = 18700 step time: 00:00:00.162772 Performance: 72.853 ns/day 0.329 hours/ns 4.216 steps/s 2024-05-07 19:31:02,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 3740 159.96 -201.25 17532 -17733 -17733 -0.00032383 -0.00038097 0.00091434 35140 2024-05-07 19:31:18,311 INFO [main.py:798]
{rank 0/64} MD step = 18800 step time: 00:00:00.143096 Performance: 72.879 ns/day 0.329 hours/ns 4.218 steps/s 2024-05-07 19:31:29,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18800 3760 159.7 -121.31 17503 -17625 -17625 -0.00045717 -0.00055241 0.00083814 35353 2024-05-07 19:31:44,160 INFO [main.py:798]
{rank 0/64} MD step = 18900 step time: 00:00:00.143647 Performance: 72.844 ns/day 0.329 hours/ns 4.216 steps/s 2024-05-07 19:31:54,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18900 3780 161.17 -130.27 17664 -17795 -17795 -0.00082862 -0.00072385 0.0007048 35569 2024-05-07 19:32:09,669 INFO [main.py:798]
{rank 0/64} MD step = 19000 step time: 00:00:00.174952 Performance: 72.815 ns/day 0.330 hours/ns 4.214 steps/s 2024-05-07 19:32:17,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 160.35 -187.85 17575 -17763 -17763 -0.00086672 -0.00053336 0.00057146 35736 2024-05-07 19:32:33,736 INFO [main.py:798]
{rank 0/64} MD step = 19100 step time: 00:00:00.164856 Performance: 72.810 ns/day 0.330 hours/ns 4.214 steps/s 2024-05-07 19:32:41,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 3820 160.46 -121.59 17587 -17708 -17708 -0.00068575 -0.0006667 0.00084767 35902 2024-05-07 19:32:57,130 INFO [main.py:798]
{rank 0/64} MD step = 19200 step time: 00:00:00.160306 Performance: 72.815 ns/day 0.330 hours/ns 4.214 steps/s 2024-05-07 19:33:06,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19200 3840 159.1 -187.62 17438 -17625 -17625 -0.00087624 -0.00059051 0.0004286 36158 2024-05-07 19:33:22,466 INFO [main.py:798]
{rank 0/64} MD step = 19300 step time: 00:00:00.163295 Performance: 72.790 ns/day 0.330 hours/ns 4.212 steps/s 2024-05-07 19:33:28,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 3860 160.6 -2.0552 17602 -17604 -17604 -0.00047622 -0.00060956 0.00055241 36301 2024-05-07 19:33:43,818 INFO [main.py:798]
{rank 0/64} MD step = 19400 step time: 00:00:00.161011 Performance: 72.827 ns/day 0.330 hours/ns 4.215 steps/s 2024-05-07 19:33:51,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19400 3880 163.23 207.82 17890 -17682 -17682 -0.00037145 -0.00045717 0.00036193 36463 2024-05-07 19:34:06,284 INFO [main.py:798]
{rank 0/64} MD step = 19500 step time: 00:00:00.192642 Performance: 72.847 ns/day 0.329 hours/ns 4.216 steps/s 2024-05-07 19:34:18,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 3900 159.05 -313.79 17432 -17746 -17746 -0.00040002 -0.00063813 0.00073337 36682 2024-05-07 19:34:34,796 INFO [main.py:798]
{rank 0/64} MD step = 19600 step time: 00:00:00.169879 Performance: 72.772 ns/day 0.330 hours/ns 4.211 steps/s 2024-05-07 19:34:41,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19600 3920 160.69 -165.16 17612 -17777 -17777 -0.00053336 -0.0003143 0.00083814 36823 2024-05-07 19:34:57,169 INFO [main.py:798]
{rank 0/64} MD step = 19700 step time: 00:00:00.170386 Performance: 72.794 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-07 19:35:04,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19700 3940 161.19 -54.098 17667 -17721 -17721 -0.00040002 -0.00095243 0.00087624 37054 2024-05-07 19:35:20,760 INFO [main.py:798]
{rank 0/64} MD step = 19800 step time: 00:00:00.164106 Performance: 72.796 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-07 19:35:26,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19800 3960 158.63 -306.6 17386 -17693 -17693 -0.00080005 -0.00038097 0.00081909 37187 2024-05-07 19:35:43,232 INFO [main.py:798]
{rank 0/64} MD step = 19900 step time: 00:00:00.163700 Performance: 72.815 ns/day 0.330 hours/ns 4.214 steps/s 2024-05-07 19:35:49,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19900 3980 158.95 -70.279 17421 -17492 -17492 -0.00068575 -0.00080005 0.00053336 37387 2024-05-07 19:36:04,854 INFO [main.py:798]
{rank 0/64} MD step = 20000 step time: 00:00:00.163948 Performance: 72.848 ns/day 0.329 hours/ns 4.216 steps/s 2024-05-07 19:36:13,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 4000 162.67 135.42 17829 -17694 -17694 -0.00064766 -0.00085719 0.00099053 37531 2024-05-07 19:36:29,600 INFO [main.py:798]
{rank 0/64} MD step = 20100 step time: 00:00:00.161378 Performance: 72.832 ns/day 0.330 hours/ns 4.215 steps/s 2024-05-07 19:36:36,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20100 4020 158.05 -268.96 17322 -17591 -17591 -0.0003524 -0.00064766 0.00057146 37683 2024-05-07 19:36:53,488 INFO [main.py:798]
{rank 0/64} MD step = 20200 step time: 00:00:00.166662 Performance: 72.830 ns/day 0.330 hours/ns 4.215 steps/s 2024-05-07 19:36:58,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20200 4040 160.5 -66.048 17591 -17657 -17657 -0.00053336 -0.00099053 0.00059051 37799 2024-05-07 19:37:15,051 INFO [main.py:798]
{rank 0/64} MD step = 20300 step time: 00:00:00.168691 Performance: 72.862 ns/day 0.329 hours/ns 4.217 steps/s 2024-05-07 19:37:21,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20300 4060 159.48 26.263 17479 -17453 -17453 -0.00067623 -0.00018096 -0.00045717 37972 2024-05-07 19:37:37,875 INFO [main.py:798]
{rank 0/64} MD step = 20400 step time: 00:00:00.170904 Performance: 72.876 ns/day 0.329 hours/ns 4.217 steps/s 2024-05-07 19:37:45,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20400 4080 158.56 -506.06 17378 -17884 -17884 -0.00080005 -0.00068575 0.00092386 38146 2024-05-07 19:38:01,395 INFO [main.py:798]
{rank 0/64} MD step = 20500 step time: 00:00:00.169375 Performance: 72.879 ns/day 0.329 hours/ns 4.218 steps/s 2024-05-07 19:38:06,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 4100 160.68 -60.074 17611 -17671 -17671 -0.00093339 -0.000781 0.0006667 38250 2024-05-07 19:38:22,097 INFO [main.py:798]
{rank 0/64} MD step = 20600 step time: 00:00:00.161932 Performance: 72.924 ns/day 0.329 hours/ns 4.220 steps/s 2024-05-07 19:38:29,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20600 4120 160.07 -245.62 17544 -17790 -17790 -0.00081433 -0.00059051 0.00044764 38460 2024-05-07 19:38:45,284 INFO [main.py:798]
{rank 0/64} MD step = 20700 step time: 00:00:00.160145 Performance: 72.931 ns/day 0.329 hours/ns 4.221 steps/s 2024-05-07 19:38:53,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20700 4140 157.15 -516.38 17224 -17740 -17740 -0.00087148 -0.00057146 0.00060003 38588 2024-05-07 19:39:08,757 INFO [main.py:798]
{rank 0/64} MD step = 20800 step time: 00:00:00.170846 Performance: 72.934 ns/day 0.329 hours/ns 4.221 steps/s 2024-05-07 19:39:15,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20800 4160 159.84 -200.33 17518 -17719 -17719 -0.00083814 -0.0007048 0.00085719 38797 2024-05-07 19:39:31,537 INFO [main.py:798]
{rank 0/64} MD step = 20900 step time: 00:00:00.165106 Performance: 72.948 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-07 19:39:38,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 4180 159.15 -334.55 17443 -17778 -17778 -0.00015239 -0.00030478 0.00038097 38947 2024-05-07 19:39:55,190 INFO [main.py:798]
{rank 0/64} MD step = 21000 step time: 00:00:00.169239 Performance: 72.948 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-07 19:40:02,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 4200 161.47 -92.825 17697 -17790 -17790 -0.00091434 -0.00045717 0.00076195 39091 2024-05-07 19:40:18,507 INFO [main.py:798]
{rank 0/64} MD step = 21100 step time: 00:00:00.164467 Performance: 72.954 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-07 19:40:25,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 4220 162.14 -117.64 17771 -17888 -17888 -0.00080005 -0.00019049 0.0007429 39270 2024-05-07 19:40:42,020 INFO [main.py:798]
{rank 0/64} MD step = 21200 step time: 00:00:00.155830 Performance: 72.956 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-07 19:40:48,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21200 4240 160.81 -186.04 17625 -17811 -17811 -0.00060956 -0.0007048 0.00045717 39481 2024-05-07 19:41:04,983 INFO [main.py:798]
{rank 0/64} MD step = 21300 step time: 00:00:00.158127 Performance: 72.967 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-07 19:41:10,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21300 4260 161.74 -62.987 17727 -17790 -17790 -0.00056194 -0.00057146 0.00045717 39636 2024-05-07 19:41:27,674 INFO [main.py:798]
{rank 0/64} MD step = 21400 step time: 00:00:00.162079 Performance: 72.981 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-07 19:41:33,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21400 4280 159.26 -340.06 17455 -17795 -17795 -0.00087624 -0.00064766 0.00048574 39829 2024-05-07 19:41:49,609 INFO [main.py:798]
{rank 0/64} MD step = 21500 step time: 00:00:00.160307 Performance: 73.006 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-07 19:41:58,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 4300 158.85 -229.62 17410 -17639 -17639 -0.00045717 -0.00041907 0.00068575 40011 2024-05-07 19:42:14,261 INFO [main.py:798]
{rank 0/64} MD step = 21600 step time: 00:00:00.160485 Performance: 72.992 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-07 19:42:23,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21600 4320 162.05 76.576 17761 -17684 -17684 -0.00077623 -0.00094291 0.00053336 40173 2024-05-07 19:42:39,044 INFO [main.py:798]
{rank 0/64} MD step = 21700 step time: 00:00:00.154120 Performance: 72.976 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-07 19:42:45,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21700 4340 158.02 -572.11 17319 -17891 -17891 -0.00060956 -0.00076195 0.00021906 40383 2024-05-07 19:43:02,484 INFO [main.py:798]
{rank 0/64} MD step = 21800 step time: 00:00:00.158106 Performance: 72.980 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-07 19:43:10,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 4360 160.44 -135.34 17585 -17720 -17720 -0.00045717 -0.00055241 0.00046669 40583 2024-05-07 19:43:26,187 INFO [main.py:798]
{rank 0/64} MD step = 21900 step time: 00:00:00.174058 Performance: 72.979 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-07 19:43:35,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 21900 4380 159.01 -274.09 17427 -17701 -17701 -0.00062861 -0.00060956 0.00060956 40765 2024-05-07 19:43:51,395 INFO [main.py:798]
{rank 0/64} MD step = 22000 step time: 00:00:00.160950 Performance: 72.958 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-07 19:43:59,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 4400 159.45 -284.98 17476 -17761 -17761 -0.00032383 -0.00043812 0.0007429 40941 2024-05-07 19:44:14,690 INFO [main.py:798]
{rank 0/64} MD step = 22100 step time: 00:00:00.162504 Performance: 72.963 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-07 19:44:23,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22100 4420 162.83 137.75 17846 -17709 -17709 -0.00087624 -0.000781 -0.00032383 41114 2024-05-07 19:44:39,404 INFO [main.py:798]
{rank 0/64} MD step = 22200 step time: 00:00:00.166218 Performance: 72.949 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-07 19:44:46,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22200 4440 160.43 -246.66 17583 -17830 -17830 -0.00060956 -0.00083814 0.00087624 41331 2024-05-07 19:45:01,973 INFO [main.py:798]
{rank 0/64} MD step = 22300 step time: 00:00:00.161092 Performance: 72.964 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-07 19:45:10,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22300 4460 159.85 -433.1 17520 -17953 -17953 -0.00019049 -0.000781 0.00057146 41467 2024-05-07 19:45:26,018 INFO [main.py:798]
{rank 0/64} MD step = 22400 step time: 00:00:00.162062 Performance: 72.959 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-07 19:45:31,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22400 4480 158.35 -370.35 17355 -17725 -17725 -0.00041907 -0.00068575 0.00060956 41645 2024-05-07 19:45:47,219 INFO [main.py:798]
{rank 0/64} MD step = 22500 step time: 00:00:00.157323 Performance: 72.993 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-07 19:45:53,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 4500 160.93 -326.14 17638 -17964 -17964 -0.00087624 -0.00068575 0.00055241 41805 2024-05-07 19:46:09,489 INFO [main.py:798]
{rank 0/64} MD step = 22600 step time: 00:00:00.151821 Performance: 73.013 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-07 19:46:14,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22600 4520 159.41 -340.98 17471 -17812 -17812 -0.00073337 -0.00087624 0.0007048 42047 2024-05-07 19:46:30,862 INFO [main.py:798]
{rank 0/64} MD step = 22700 step time: 00:00:00.157293 Performance: 73.044 ns/day 0.329 hours/ns 4.227 steps/s 2024-05-07 19:46:38,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22700 4540 158.69 -247.17 17392 -17639 -17639 -0.00076195 -0.00057146 0.00081909 42288 2024-05-07 19:46:54,955 INFO [main.py:798]
{rank 0/64} MD step = 22800 step time: 00:00:00.158074 Performance: 73.038 ns/day 0.329 hours/ns 4.227 steps/s 2024-05-07 19:47:00,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 4560 159.95 -399.37 17531 -17930 -17930 -0.00038097 -0.00060956 0.00057146 42417 2024-05-07 19:47:15,905 INFO [main.py:798]
{rank 0/64} MD step = 22900 step time: 00:00:00.151753 Performance: 73.074 ns/day 0.328 hours/ns 4.229 steps/s 2024-05-07 19:47:30,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 22900 4580 159.12 -388.75 17440 -17829 -17829 -0.00049527 -0.0007429 0.00028573 42624 2024-05-07 19:47:46,414 INFO [main.py:798]
{rank 0/64} MD step = 23000 step time: 00:00:00.159755 Performance: 72.982 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-07 19:47:52,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 4600 158.67 -540.13 17390 -17931 -17931 -0.00083814 -0.0007048 0.00033335 42784 2024-05-07 19:48:08,717 INFO [main.py:798]
{rank 0/64} MD step = 23100 step time: 00:00:00.152796 Performance: 73.001 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-07 19:48:13,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23100 4620 158.79 -338.43 17404 -17742 -17742 -0.00080005 -0.00040002 0.00080005 43006 2024-05-07 19:48:29,337 INFO [main.py:798]
{rank 0/64} MD step = 23200 step time: 00:00:00.155469 Performance: 73.041 ns/day 0.329 hours/ns 4.227 steps/s 2024-05-07 19:48:34,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 4640 162.78 124.11 17840 -17716 -17716 -0.00091434 -0.00076195 0.00076195 43133 2024-05-07 19:48:50,978 INFO [main.py:798]
{rank 0/64} MD step = 23300 step time: 00:00:00.161258 Performance: 73.068 ns/day 0.328 hours/ns 4.228 steps/s 2024-05-07 19:48:56,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23300 4660 159.38 -110.04 17469 -17579 -17579 -0.00068575 -0.00049527 0.0012191 43392 2024-05-07 19:49:13,259 INFO [main.py:798]
{rank 0/64} MD step = 23400 step time: 00:00:00.145598 Performance: 73.086 ns/day 0.328 hours/ns 4.230 steps/s 2024-05-07 19:49:18,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 4680 162.35 235.24 17794 -17559 -17559 -0.00057146 -0.00083814 0.00083814 43514 2024-05-07 19:49:34,845 INFO [main.py:798]
{rank 0/64} MD step = 23500 step time: 00:00:00.144034 Performance: 73.113 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-07 19:49:40,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 160.05 -132.09 17542 -17674 -17674 -0.00045717 -0.00038097 -0.00022858 43664 2024-05-07 19:49:56,607 INFO [main.py:798]
{rank 0/64} MD step = 23600 step time: 00:00:00.158752 Performance: 73.138 ns/day 0.328 hours/ns 4.233 steps/s 2024-05-07 19:50:02,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23600 4720 161.02 -128.29 17648 -17776 -17776 -0.000781 -0.00057146 0.00054289 43831 2024-05-07 19:50:18,687 INFO [main.py:798]
{rank 0/64} MD step = 23700 step time: 00:00:00.155590 Performance: 73.158 ns/day 0.328 hours/ns 4.234 steps/s 2024-05-07 19:50:25,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 4740 157.64 -645.12 17277 -17922 -17922 -0.00049527 -0.00053336 0.00049527 44006 2024-05-07 19:50:41,035 INFO [main.py:798]
{rank 0/64} MD step = 23800 step time: 00:00:00.158076 Performance: 73.174 ns/day 0.328 hours/ns 4.235 steps/s 2024-05-07 19:50:46,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23800 4760 161.66 184.99 17718 -17533 -17533 -0.00076195 -0.00081909 0.00093339 44201 2024-05-07 19:51:02,427 INFO [main.py:798]
{rank 0/64} MD step = 23900 step time: 00:00:00.156934 Performance: 73.203 ns/day 0.328 hours/ns 4.236 steps/s 2024-05-07 19:51:10,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23900 4780 159.81 -371.06 17516 -17887 -17887 -0.00026668 -0.00083814 0.00068575 44334 2024-05-07 19:51:26,048 INFO [main.py:798]
{rank 0/64} MD step = 24000 step time: 00:00:00.151817 Performance: 73.203 ns/day 0.328 hours/ns 4.236 steps/s 2024-05-07 19:51:31,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 158.32 -342.65 17352 -17695 -17695 -0.00081909 -0.00026668 0.00054289 44522 2024-05-07 19:51:47,139 INFO [main.py:798]
{rank 0/64} MD step = 24100 step time: 00:00:00.154518 Performance: 73.235 ns/day 0.328 hours/ns 4.238 steps/s 2024-05-07 19:51:51,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24100 4820 161.13 -169.78 17660 -17830 -17830 -0.00064766 -0.00085719 0.00030478 44727 2024-05-07 19:52:08,333 INFO [main.py:798]
{rank 0/64} MD step = 24200 step time: 00:00:00.160817 Performance: 73.266 ns/day 0.328 hours/ns 4.240 steps/s 2024-05-07 19:52:14,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 4840 159.8 -479.74 17514 -17994 -17994 -0.00083814 -0.00060956 0.0007048 44903 2024-05-07 19:52:29,665 INFO [main.py:798]
{rank 0/64} MD step = 24300 step time: 00:00:00.159516 Performance: 73.295 ns/day 0.327 hours/ns 4.242 steps/s 2024-05-07 19:52:38,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24300 4860 160.3 -138.37 17569 -17707 -17707 -0.00091434 -0.00091434 0.00083814 45120 2024-05-07 19:52:53,547 INFO [main.py:798]
{rank 0/64} MD step = 24400 step time: 00:00:00.170853 Performance: 73.291 ns/day 0.327 hours/ns 4.241 steps/s 2024-05-07 19:53:00,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24400 4880 161.03 0.86097 17650 -17649 -17649 -0.00092386 -0.00091434 0.00060956 45315 2024-05-07 19:53:16,635 INFO [main.py:798]
{rank 0/64} MD step = 24500 step time: 00:00:00.166946 Performance: 73.297 ns/day 0.327 hours/ns 4.242 steps/s 2024-05-07 19:53:21,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 4900 159.92 -130.49 17528 -17658 -17658 -0.00060956 -0.00077147 0.00045717 45559 2024-05-07 19:53:37,738 INFO [main.py:798]
{rank 0/64} MD step = 24600 step time: 00:00:00.165777 Performance: 73.329 ns/day 0.327 hours/ns 4.244 steps/s 2024-05-07 19:53:45,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24600 4920 161.02 -157.67 17648 -17806 -17806 -0.000781 -0.00068575 0.000781 45712 2024-05-07 19:53:59,858 INFO [main.py:798]
{rank 0/64} MD step = 24700 step time: 00:00:00.154950 Performance: 73.347 ns/day 0.327 hours/ns 4.245 steps/s 2024-05-07 19:54:05,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24700 4940 160.33 -99.564 17572 -17672 -17672 -0.00067623 -0.00049527 0.00083814 45888 2024-05-07 19:54:21,667 INFO [main.py:798]
{rank 0/64} MD step = 24800 step time: 00:00:00.162774 Performance: 73.369 ns/day 0.327 hours/ns 4.246 steps/s 2024-05-07 19:54:26,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24800 4960 160.87 -147.88 17632 -17780 -17780 -0.0006667 -0.00087624 0.00053336 46090 2024-05-07 19:54:43,413 INFO [main.py:798]
{rank 0/64} MD step = 24900 step time: 00:00:00.164142 Performance: 73.391 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-07 19:54:52,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 24900 4980 159.14 -252.63 17442 -17694 -17694 -0.00057146 -0.00072385 0.0010667 46309 2024-05-07 19:55:07,836 INFO [main.py:798]
{rank 0/64} MD step = 25000 step time: 00:00:00.156841 Performance: 73.381 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-07 19:55:16,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 158.09 -357.62 17327 -17685 -17685 -0.00089529 -0.00060956 0.00054289 46473 2024-05-07 19:55:32,544 INFO [main.py:798]
{rank 0/64} MD step = 25100 step time: 00:00:00.159611 Performance: 73.366 ns/day 0.327 hours/ns 4.246 steps/s 2024-05-07 19:55:45,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25100 5020 160.6 -115.29 17602 -17717 -17717 -0.00073337 -0.00045717 0.00057146 46668 2024-05-07 19:56:02,567 INFO [main.py:798]
{rank 0/64} MD step = 25200 step time: 00:00:00.156969 Performance: 73.286 ns/day 0.327 hours/ns 4.241 steps/s 2024-05-07 19:56:07,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25200 5040 159.26 -190.88 17455 -17646 -17646 -0.00085719 -0.00081909 0.00041907 46872 2024-05-07 19:56:23,795 INFO [main.py:798]
{rank 0/64} MD step = 25300 step time: 00:00:00.151189 Performance: 73.315 ns/day 0.327 hours/ns 4.243 steps/s 2024-05-07 19:56:29,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25300 5060 160.88 -56.349 17633 -17689 -17689 -0.00083814 -0.00064766 0.00045717 46996 2024-05-07 19:56:45,331 INFO [main.py:798]
{rank 0/64} MD step = 25400 step time: 00:00:00.153481 Performance: 73.340 ns/day 0.327 hours/ns 4.244 steps/s 2024-05-07 19:56:51,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25400 5080 159.86 -279.69 17521 -17801 -17801 -0.00069528 -0.00056194 0.00017144 47143 2024-05-07 19:57:07,357 INFO [main.py:798]
{rank 0/64} MD step = 25500 step time: 00:00:00.165256 Performance: 73.359 ns/day 0.327 hours/ns 4.245 steps/s 2024-05-07 19:57:12,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 160.87 -181.67 17632 -17813 -17813 -0.00053336 -0.00062861 0.00046669 47317 2024-05-07 19:57:28,386 INFO [main.py:798]
{rank 0/64} MD step = 25600 step time: 00:00:00.164657 Performance: 73.390 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-07 19:57:36,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25600 5120 159.35 -274.51 17465 -17740 -17740 -0.00089529 -0.00057146 0.00060956 47505 2024-05-07 19:57:52,183 INFO [main.py:798]
{rank 0/64} MD step = 25700 step time: 00:00:00.163100 Performance: 73.386 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-07 19:58:02,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 5140 160.25 -108.87 17564 -17673 -17673 -0.00053336 -0.00068575 0.00076195 47721 2024-05-07 19:58:18,136 INFO [main.py:798]
{rank 0/64} MD step = 25800 step time: 00:00:00.156633 Performance: 73.357 ns/day 0.327 hours/ns 4.245 steps/s 2024-05-07 19:58:25,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 5160 159.02 -360.51 17429 -17789 -17789 -0.00087624 -0.00040002 0.00060956 47870 2024-05-07 19:58:41,803 INFO [main.py:798]
{rank 0/64} MD step = 25900 step time: 00:00:00.157761 Performance: 73.356 ns/day 0.327 hours/ns 4.245 steps/s 2024-05-07 19:58:47,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25900 5180 159.48 -153.88 17479 -17633 -17633 -0.00053336 -0.00091434 0.00041907 48080 2024-05-07 19:59:03,008 INFO [main.py:798]
{rank 0/64} MD step = 26000 step time: 00:00:00.158831 Performance: 73.384 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-07 19:59:08,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 162.29 165.38 17787 -17621 -17621 -0.00060956 -0.00022858 0.00045717 48285 2024-05-07 19:59:24,487 INFO [main.py:798]
{rank 0/64} MD step = 26100 step time: 00:00:00.159738 Performance: 73.409 ns/day 0.327 hours/ns 4.248 steps/s 2024-05-07 19:59:32,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26100 5220 157.73 -376.68 17288 -17665 -17665 -0.00060956 -0.00065718 0.00057146 48453 2024-05-07 19:59:48,661 INFO [main.py:798]
{rank 0/64} MD step = 26200 step time: 00:00:00.161859 Performance: 73.401 ns/day 0.327 hours/ns 4.248 steps/s 2024-05-07 19:59:53,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26200 5240 159.18 -123.31 17446 -17569 -17569 -0.00060956 -0.00060956 0.00060956 48656 2024-05-07 20:00:09,496 INFO [main.py:798]
{rank 0/64} MD step = 26300 step time: 00:00:00.153611 Performance: 73.434 ns/day 0.327 hours/ns 4.250 steps/s 2024-05-07 20:00:15,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26300 5260 159.5 -132.93 17481 -17614 -17614 -0.00093339 -0.00049527 0.00038097 48835 2024-05-07 20:00:31,224 INFO [main.py:798]
{rank 0/64} MD step = 26400 step time: 00:00:00.154487 Performance: 73.455 ns/day 0.327 hours/ns 4.251 steps/s 2024-05-07 20:00:37,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26400 5280 159.82 -28.256 17516 -17545 -17545 -0.00083814 -0.00068575 0.00085719 49026 2024-05-07 20:00:53,413 INFO [main.py:798]
{rank 0/64} MD step = 26500 step time: 00:00:00.145784 Performance: 73.471 ns/day 0.327 hours/ns 4.252 steps/s 2024-05-07 20:00:59,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 157.73 -395.87 17287 -17683 -17683 -0.00060956 -0.00068575 0.00076195 49249 2024-05-07 20:01:16,070 INFO [main.py:798]
{rank 0/64} MD step = 26600 step time: 00:00:00.146074 Performance: 73.481 ns/day 0.327 hours/ns 4.252 steps/s 2024-05-07 20:01:20,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26600 5320 159.21 -165.58 17450 -17616 -17616 -0.00062861 -0.0007048 0.00053336 49427 2024-05-07 20:01:36,830 INFO [main.py:798]
{rank 0/64} MD step = 26700 step time: 00:00:00.159152 Performance: 73.513 ns/day 0.326 hours/ns 4.254 steps/s 2024-05-07 20:01:43,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 5340 160.49 -7.5433 17590 -17597 -17597 -0.00047622 -0.00064766 0.00044764 49615 2024-05-07 20:01:59,270 INFO [main.py:798]
{rank 0/64} MD step = 26800 step time: 00:00:00.159913 Performance: 73.525 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 20:02:05,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 5360 162.01 47.735 17756 -17709 -17709 -0.00062861 -0.00045717 0.00057146 49781 2024-05-07 20:02:21,254 INFO [main.py:798]
{rank 0/64} MD step = 26900 step time: 00:00:00.166487 Performance: 73.543 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 20:02:30,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26900 5380 160.78 22.732 17622 -17599 -17599 -0.00060956 -0.00087624 0.00045717 49926 2024-05-07 20:02:46,163 INFO [main.py:798]
{rank 0/64} MD step = 27000 step time: 00:00:00.169611 Performance: 73.527 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 20:02:50,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 158.64 -127.71 17387 -17514 -17514 -0.00048574 -0.00022858 0.00083814 50170 2024-05-07 20:03:06,909 INFO [main.py:798]
{rank 0/64} MD step = 27100 step time: 00:00:00.160243 Performance: 73.559 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 20:03:15,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27100 5420 161.92 -43.447 17747 -17790 -17790 -0.00080005 -0.00072385 0.00068575 50324 2024-05-07 20:03:31,218 INFO [main.py:798]
{rank 0/64} MD step = 27200 step time: 00:00:00.168914 Performance: 73.549 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 20:03:39,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27200 5440 159.89 25.558 17525 -17499 -17499 -0.00089529 -0.00040002 0.00096196 50521 2024-05-07 20:03:54,376 INFO [main.py:798]
{rank 0/64} MD step = 27300 step time: 00:00:00.161483 Performance: 73.553 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 20:04:02,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27300 5460 159.66 -158.34 17499 -17658 -17658 -0.00072861 -0.00089529 0.00091434 50692 2024-05-07 20:04:17,931 INFO [main.py:798]
{rank 0/64} MD step = 27400 step time: 00:00:00.153898 Performance: 73.552 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 20:04:24,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27400 5480 159.04 -291.55 17431 -17723 -17723 -0.00083814 -0.00022858 0.00095243 50887 2024-05-07 20:04:40,855 INFO [main.py:798]
{rank 0/64} MD step = 27500 step time: 00:00:00.156959 Performance: 73.559 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 20:04:47,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 160.49 -192.39 17590 -17783 -17783 -0.00022858 -0.00087624 0.00076195 51100 2024-05-07 20:05:03,653 INFO [main.py:798]
{rank 0/64} MD step = 27600 step time: 00:00:00.158793 Performance: 73.567 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 20:05:09,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27600 5520 160.42 -264.31 17582 -17846 -17846 -0.00057146 -0.00068575 0.00057146 51257 2024-05-07 20:05:26,193 INFO [main.py:798]
{rank 0/64} MD step = 27700 step time: 00:00:00.175449 Performance: 73.577 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-07 20:05:31,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 5540 159.27 -214.38 17457 -17671 -17671 -0.00081909 -0.00024763 0.00038097 51416 2024-05-07 20:05:47,388 INFO [main.py:798]
{rank 0/64} MD step = 27800 step time: 00:00:00.157347 Performance: 73.603 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 20:06:06,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 5560 161.76 -153.39 17730 -17883 -17883 -0.00080005 -0.00064766 0.00076195 51542 2024-05-07 20:06:22,497 INFO [main.py:798]
{rank 0/64} MD step = 27900 step time: 00:00:00.164087 Performance: 73.473 ns/day 0.327 hours/ns 4.252 steps/s 2024-05-07 20:06:28,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27900 5580 159.85 -306.51 17520 -17826 -17826 -0.00080005 -0.00095243 0.00064766 51740 2024-05-07 20:06:44,193 INFO [main.py:798]
{rank 0/64} MD step = 28000 step time: 00:00:00.156281 Performance: 73.493 ns/day 0.327 hours/ns 4.253 steps/s 2024-05-07 20:06:49,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 159.59 -303.41 17491 -17794 -17794 -0.0006667 -0.00072385 0.00022858 51926 2024-05-07 20:07:05,191 INFO [main.py:798]
{rank 0/64} MD step = 28100 step time: 00:00:00.166574 Performance: 73.521 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 20:07:09,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28100 5620 160.99 -84.226 17645 -17729 -17729 -0.0010001 -0.00040002 0.00072385 52083 2024-05-07 20:07:25,802 INFO [main.py:798]
{rank 0/64} MD step = 28200 step time: 00:00:00.156973 Performance: 73.553 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 20:07:30,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28200 5640 160.01 15.464 17538 -17522 -17522 -0.00038097 -0.00038097 0.00081909 52213 2024-05-07 20:07:46,405 INFO [main.py:798]
{rank 0/64} MD step = 28300 step time: 00:00:00.181693 Performance: 73.585 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-07 20:07:50,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 5660 162.02 169.04 17758 -17589 -17589 -0.00034288 -0.00081909 0.0006667 52424 2024-05-07 20:08:06,060 INFO [main.py:798]
{rank 0/64} MD step = 28400 step time: 00:00:00.166571 Performance: 73.627 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 20:08:10,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28400 5680 158.75 -252.77 17400 -17652 -17652 -0.00093339 -0.00049527 0.00064766 52631 2024-05-07 20:08:26,974 INFO [main.py:798]
{rank 0/64} MD step = 28500 step time: 00:00:00.157922 Performance: 73.656 ns/day 0.326 hours/ns 4.262 steps/s 2024-05-07 20:08:33,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 162.48 97.522 17808 -17710 -17710 -0.00060956 -0.00055241 0.00067623 52831 2024-05-07 20:08:48,313 INFO [main.py:798]
{rank 0/64} MD step = 28600 step time: 00:00:00.172205 Performance: 73.679 ns/day 0.326 hours/ns 4.264 steps/s 2024-05-07 20:09:05,476 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28600 5720 159.87 -336.01 17522 -17858 -17858 -0.00040002 -0.00053336 0.00043812 52919 2024-05-07 20:09:26,377 INFO [main.py:798]
{rank 0/64} MD step = 28700 step time: 00:00:00.190889 Performance: 73.519 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 20:09:35,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28700 5740 157.77 -380.91 17291 -17672 -17672 -0.00083814 -0.00041907 0.00071433 53132 2024-05-07 20:09:51,216 INFO [main.py:798]
{rank 0/64} MD step = 28800 step time: 00:00:00.160661 Performance: 73.505 ns/day 0.327 hours/ns 4.254 steps/s 2024-05-07 20:09:57,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28800 5760 159.3 -64.088 17459 -17523 -17523 -0.00076195 -0.00076195 0.00081909 53339 2024-05-07 20:10:12,899 INFO [main.py:798]
{rank 0/64} MD step = 28900 step time: 00:00:00.164231 Performance: 73.524 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 20:10:21,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28900 5780 159.57 -190.36 17489 -17680 -17680 -0.00076195 -0.00099053 0.00060003 53535 2024-05-07 20:10:37,390 INFO [main.py:798]
{rank 0/64} MD step = 29000 step time: 00:00:00.170224 Performance: 73.514 ns/day 0.326 hours/ns 4.254 steps/s 2024-05-07 20:10:44,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 161.78 188.16 17731 -17543 -17543 -0.00087624 -0.00053336 0.00072385 53675 2024-05-07 20:10:59,946 INFO [main.py:798]
{rank 0/64} MD step = 29100 step time: 00:00:00.161311 Performance: 73.524 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 20:11:10,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29100 5820 156.98 -438.51 17205 -17644 -17644 -0.00064766 -0.00046669 0.00030478 53855 2024-05-07 20:11:25,596 INFO [main.py:798]
{rank 0/64} MD step = 29200 step time: 00:00:00.164571 Performance: 73.501 ns/day 0.327 hours/ns 4.254 steps/s 2024-05-07 20:11:33,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 5840 159.86 -395.53 17520 -17916 -17916 -0.00071433 -0.00053336 0.00076195 54017 2024-05-07 20:11:49,333 INFO [main.py:798]
{rank 0/64} MD step = 29300 step time: 00:00:00.156772 Performance: 73.499 ns/day 0.327 hours/ns 4.253 steps/s 2024-05-07 20:11:55,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 5860 159.53 -289.53 17484 -17774 -17774 -0.0006667 -0.00038097 0.00041907 54236 2024-05-07 20:12:11,341 INFO [main.py:798]
{rank 0/64} MD step = 29400 step time: 00:00:00.153012 Performance: 73.515 ns/day 0.326 hours/ns 4.254 steps/s 2024-05-07 20:12:17,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29400 5880 161.05 -135.08 17651 -17786 -17786 -0.00059051 -0.00076195 0.00038097 54397 2024-05-07 20:12:33,544 INFO [main.py:798]
{rank 0/64} MD step = 29500 step time: 00:00:00.136882 Performance: 73.528 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 20:12:40,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 159.6 -179 17493 -17672 -17672 -0.00030478 -0.00080005 0.00064766 54539 2024-05-07 20:12:57,128 INFO [main.py:798]
{rank 0/64} MD step = 29600 step time: 00:00:00.162605 Performance: 73.528 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 20:13:02,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29600 5920 157.75 -472.85 17289 -17762 -17762 -0.00036193 -0.00071433 0.00053336 54731 2024-05-07 20:13:17,644 INFO [main.py:798]
{rank 0/64} MD step = 29700 step time: 00:00:00.144983 Performance: 73.559 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 20:13:23,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29700 5940 158.57 -347.29 17379 -17726 -17726 -0.00064766 -0.00089529 0.00083814 54960 2024-05-07 20:13:39,912 INFO [main.py:798]
{rank 0/64} MD step = 29800 step time: 00:00:00.145491 Performance: 73.572 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-07 20:13:45,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29800 5960 159.04 -281.63 17431 -17713 -17713 -0.00095243 -0.00064766 0.00041907 55131 2024-05-07 20:14:01,132 INFO [main.py:798]
{rank 0/64} MD step = 29900 step time: 00:00:00.155465 Performance: 73.596 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 20:14:08,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29900 5980 159.36 -100.13 17466 -17567 -17567 -0.00087624 -0.00030478 0.00055241 55302 2024-05-07 20:14:24,657 INFO [main.py:798]
{rank 0/64} MD step = 30000 step time: 00:00:00.160856 Performance: 73.595 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 20:14:30,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 160.84 35.179 17629 -17594 -17594 -0.00097148 -0.00034288 0.00034288 55523 2024-05-07 20:14:47,396 INFO [main.py:798]
{rank 0/64} MD step = 30100 step time: 00:00:00.161249 Performance: 73.603 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 20:14:55,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30100 6020 160.11 -263.46 17548 -17811 -17811 -0.00085719 -0.00060956 0.00053336 55628 2024-05-07 20:15:12,020 INFO [main.py:798]
{rank 0/64} MD step = 30200 step time: 00:00:00.160787 Performance: 73.591 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 20:15:20,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 6040 160.84 -216.48 17628 -17844 -17844 -0.00079052 -0.00083814 0.00076195 55817 2024-05-07 20:15:36,463 INFO [main.py:798]
{rank 0/64} MD step = 30300 step time: 00:00:00.169011 Performance: 73.581 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-07 20:15:42,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30300 6060 159.24 -183.57 17453 -17636 -17636 -0.00064766 -0.00062861 0.00068575 56035 2024-05-07 20:15:58,218 INFO [main.py:798]
{rank 0/64} MD step = 30400 step time: 00:00:00.159089 Performance: 73.599 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 20:16:04,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30400 6080 160.34 -46.915 17573 -17620 -17620 -0.00041907 -0.00038097 0.00030478 56241 2024-05-07 20:16:20,092 INFO [main.py:798]
{rank 0/64} MD step = 30500 step time: 00:00:00.162513 Performance: 73.615 ns/day 0.326 hours/ns 4.260 steps/s 2024-05-07 20:16:26,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 159.32 -186.26 17461 -17648 -17648 -0.00057146 -0.00044764 0.00053336 56420 2024-05-07 20:16:42,651 INFO [main.py:798]
{rank 0/64} MD step = 30600 step time: 00:00:00.159498 Performance: 73.625 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 20:16:49,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30600 6120 157.29 -271.17 17239 -17510 -17510 -0.00033335 -0.00038097 0.0007048 56577 2024-05-07 20:17:04,799 INFO [main.py:798]
{rank 0/64} MD step = 30700 step time: 00:00:00.155321 Performance: 73.638 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 20:17:11,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30700 6140 160.96 90.88 17642 -17551 -17551 -0.0007048 -0.00083814 0.00085719 56796 2024-05-07 20:17:27,290 INFO [main.py:798]
{rank 0/64} MD step = 30800 step time: 00:00:00.162569 Performance: 73.648 ns/day 0.326 hours/ns 4.262 steps/s 2024-05-07 20:17:32,404 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30800 6160 163.05 15.381 17870 -17855 -17855 -0.00057146 -0.00059051 0.00059051 56961 2024-05-07 20:17:47,288 INFO [main.py:798]
{rank 0/64} MD step = 30900 step time: 00:00:00.148623 Performance: 73.683 ns/day 0.326 hours/ns 4.264 steps/s 2024-05-07 20:17:54,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30900 6180 158.9 -391.21 17416 -17807 -17807 -0.0011239 -0.00060956 0.0007429 57140 2024-05-07 20:18:10,620 INFO [main.py:798]
{rank 0/64} MD step = 31000 step time: 00:00:00.149758 Performance: 73.685 ns/day 0.326 hours/ns 4.264 steps/s 2024-05-07 20:18:18,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 159.07 -317.04 17434 -17751 -17751 -0.00076195 -0.00067623 0.00043812 57313 2024-05-07 20:18:34,645 INFO [main.py:798]
{rank 0/64} MD step = 31100 step time: 00:00:00.162717 Performance: 73.679 ns/day 0.326 hours/ns 4.264 steps/s 2024-05-07 20:18:40,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31100 6220 160.6 -280.69 17602 -17883 -17883 -0.00072385 -0.00072385 0.00087624 57501 2024-05-07 20:18:55,810 INFO [main.py:798]
{rank 0/64} MD step = 31200 step time: 00:00:00.161577 Performance: 73.702 ns/day 0.326 hours/ns 4.265 steps/s 2024-05-07 20:19:02,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 6240 161.27 2.7679 17676 -17673 -17673 -0.00055241 -0.0006667 0.00053336 57718 2024-05-07 20:19:17,925 INFO [main.py:798]
{rank 0/64} MD step = 31300 step time: 00:00:00.154254 Performance: 73.715 ns/day 0.326 hours/ns 4.266 steps/s 2024-05-07 20:19:23,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31300 6260 159.65 -381.34 17498 -17879 -17879 -0.00068575 -0.00060956 0.00060956 57853 2024-05-07 20:19:39,697 INFO [main.py:798]
{rank 0/64} MD step = 31400 step time: 00:00:00.143747 Performance: 73.732 ns/day 0.326 hours/ns 4.267 steps/s 2024-05-07 20:19:46,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31400 6280 158.7 -330.31 17393 -17724 -17724 -0.00047622 -0.00057146 0.00072385 58064 2024-05-07 20:20:02,767 INFO [main.py:798]
{rank 0/64} MD step = 31500 step time: 00:00:00.151686 Performance: 73.736 ns/day 0.325 hours/ns 4.267 steps/s 2024-05-07 20:20:09,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 6300 161.18 -201.97 17666 -17868 -17868 -0.00055241 -0.00017144 0.00038097 58239 2024-05-07 20:20:24,936 INFO [main.py:798]
{rank 0/64} MD step = 31600 step time: 00:00:00.139089 Performance: 73.748 ns/day 0.325 hours/ns 4.268 steps/s 2024-05-07 20:20:35,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31600 6320 160.67 27.558 17610 -17583 -17583 -0.00080005 -0.00081909 0.00067623 58440 2024-05-07 20:20:51,050 INFO [main.py:798]
{rank 0/64} MD step = 31700 step time: 00:00:00.138512 Performance: 73.722 ns/day 0.326 hours/ns 4.266 steps/s 2024-05-07 20:21:00,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 6340 160.27 -118.33 17566 -17684 -17684 -0.00095243 -0.00059051 0.00091434 58612 2024-05-07 20:21:16,529 INFO [main.py:798]
{rank 0/64} MD step = 31800 step time: 00:00:00.148049 Performance: 73.701 ns/day 0.326 hours/ns 4.265 steps/s 2024-05-07 20:21:31,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31800 6360 160.34 52.726 17573 -17521 -17521 -0.00049527 -0.00053336 0.00053336 58757 2024-05-07 20:21:46,392 INFO [main.py:798]
{rank 0/64} MD step = 31900 step time: 00:00:00.149315 Performance: 73.638 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 20:21:52,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 31900 6380 160.81 -229.58 17625 -17855 -17855 -0.00064766 -0.00040002 0.00024763 58938 2024-05-07 20:22:08,577 INFO [main.py:798]
{rank 0/64} MD step = 32000 step time: 00:00:00.156677 Performance: 73.651 ns/day 0.326 hours/ns 4.262 steps/s 2024-05-07 20:22:15,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 6400 158.34 -162.42 17354 -17516 -17516 -0.00041907 -0.00038097 0.00055241 59158 2024-05-07 20:22:30,675 INFO [main.py:798]
{rank 0/64} MD step = 32100 step time: 00:00:00.154498 Performance: 73.664 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-07 20:22:38,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32100 6420 161.69 3.6721 17721 -17718 -17718 -0.00062861 -0.00087624 0.00041907 59311 2024-05-07 20:22:54,251 INFO [main.py:798]
{rank 0/64} MD step = 32200 step time: 00:00:00.155981 Performance: 73.663 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-07 20:23:00,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 6440 160.88 -74.105 17633 -17707 -17707 -0.00087624 -0.00072385 0.00060956 59563 2024-05-07 20:23:16,707 INFO [main.py:798]
{rank 0/64} MD step = 32300 step time: 00:00:00.153641 Performance: 73.673 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-07 20:23:24,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32300 6460 160.64 -219.51 17607 -17826 -17826 -0.00053336 -0.00040002 0.00079052 59732 2024-05-07 20:23:40,654 INFO [main.py:798]
{rank 0/64} MD step = 32400 step time: 00:00:00.152942 Performance: 73.668 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-07 20:23:49,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32400 6480 158.58 -457.27 17380 -17838 -17838 -0.00085719 -0.0010858 0.00098101 59925 2024-05-07 20:24:05,610 INFO [main.py:798]
{rank 0/64} MD step = 32500 step time: 00:00:00.147454 Performance: 73.653 ns/day 0.326 hours/ns 4.262 steps/s 2024-05-07 20:24:12,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 6500 160.1 -248.83 17547 -17796 -17796 -0.00057146 -0.00060956 0.00043812 60131 2024-05-07 20:24:28,606 INFO [main.py:798]
{rank 0/64} MD step = 32600 step time: 00:00:00.155023 Performance: 73.658 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-07 20:24:42,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 6520 159.57 -383.61 17489 -17873 -17873 -0.00057146 -0.00087624 0.000781 60295 2024-05-07 20:24:58,799 INFO [main.py:798]
{rank 0/64} MD step = 32700 step time: 00:00:00.171938 Performance: 73.593 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 20:25:05,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32700 6540 160.92 -178.24 17637 -17816 -17816 -0.00076195 -0.00068575 0.00091434 60481 2024-05-07 20:25:21,427 INFO [main.py:798]
{rank 0/64} MD step = 32800 step time: 00:00:00.163677 Performance: 73.601 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 20:25:27,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 6560 158.62 -324.37 17385 -17710 -17710 -0.00057146 -0.00089529 0.00064766 60656 2024-05-07 20:25:44,131 INFO [main.py:798]
{rank 0/64} MD step = 32900 step time: 00:00:00.160381 Performance: 73.609 ns/day 0.326 hours/ns 4.260 steps/s 2024-05-07 20:25:51,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32900 6580 161.19 -15.351 17667 -17682 -17682 -0.00057146 -0.00059051 0.00080005 60800 2024-05-07 20:26:06,735 INFO [main.py:798]
{rank 0/64} MD step = 33000 step time: 00:00:00.161125 Performance: 73.617 ns/day 0.326 hours/ns 4.260 steps/s 2024-05-07 20:26:13,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 158.58 -151.13 17380 -17531 -17531 -0.0010096 -0.00043812 0.00065718 60997 2024-05-07 20:26:29,544 INFO [main.py:798]
{rank 0/64} MD step = 33100 step time: 00:00:00.168419 Performance: 73.623 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 20:26:37,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33100 6620 161.69 -59.597 17722 -17781 -17781 -0.00083814 -0.00072385 0.00062861 61163 2024-05-07 20:26:53,652 INFO [main.py:798]
{rank 0/64} MD step = 33200 step time: 00:00:00.161233 Performance: 73.617 ns/day 0.326 hours/ns 4.260 steps/s 2024-05-07 20:27:06,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 6640 159.06 -491.47 17433 -17924 -17924 -0.00060956 -0.00054289 0.00083338 61290 2024-05-07 20:27:24,362 INFO [main.py:798]
{rank 0/64} MD step = 33300 step time: 00:00:00.151438 Performance: 73.549 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 20:27:36,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 6660 161.94 137.39 17748 -17611 -17611 -0.00060003 -0.00080005 0.00056194 61491 2024-05-07 20:27:51,862 INFO [main.py:798]
{rank 0/64} MD step = 33400 step time: 00:00:00.153501 Performance: 73.512 ns/day 0.326 hours/ns 4.254 steps/s 2024-05-07 20:28:09,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33400 6680 159.92 -201.41 17527 -17729 -17729 -0.00057146 -0.00072385 0.00051431 61656 2024-05-07 20:28:25,646 INFO [main.py:798]
{rank 0/64} MD step = 33500 step time: 00:00:00.163505 Performance: 73.416 ns/day 0.327 hours/ns 4.249 steps/s 2024-05-07 20:28:31,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 6700 160.29 -99.72 17568 -17667 -17667 -0.00030478 -0.0003905 0.00041907 61861 2024-05-07 20:28:47,438 INFO [main.py:798]
{rank 0/64} MD step = 33600 step time: 00:00:00.160709 Performance: 73.432 ns/day 0.327 hours/ns 4.250 steps/s 2024-05-07 20:28:59,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33600 6720 161.25 -15.781 17674 -17689 -17689 -0.00093339 -0.00057146 0.00093339 62046 2024-05-07 20:29:16,002 INFO [main.py:798]
{rank 0/64} MD step = 33700 step time: 00:00:00.157552 Performance: 73.386 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-07 20:29:27,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 6740 159.98 -192.22 17534 -17726 -17726 -0.00060956 -0.00060956 0.00064766 62210 2024-05-07 20:29:42,528 INFO [main.py:798]
{rank 0/64} MD step = 33800 step time: 00:00:00.159607 Performance: 73.358 ns/day 0.327 hours/ns 4.245 steps/s 2024-05-07 20:29:55,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33800 6760 162.74 268.35 17837 -17568 -17568 -0.00083814 -0.0007048 0.00076195 62419 2024-05-07 20:30:12,045 INFO [main.py:798]
{rank 0/64} MD step = 33900 step time: 00:00:00.172085 Performance: 73.303 ns/day 0.327 hours/ns 4.242 steps/s 2024-05-07 20:30:29,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 33900 6780 162.96 199.37 17861 -17661 -17661 -0.00029525 -0.0010096 0.00091434 62584 2024-05-07 20:30:44,721 INFO [main.py:798]
{rank 0/64} MD step = 34000 step time: 00:00:00.156737 Performance: 73.220 ns/day 0.328 hours/ns 4.237 steps/s 2024-05-07 20:30:54,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 158.11 -434.04 17329 -17763 -17763 -0.00046669 -0.00086672 0.00045717 62747 2024-05-07 20:31:09,405 INFO [main.py:798]
{rank 0/64} MD step = 34100 step time: 00:00:00.143156 Performance: 73.210 ns/day 0.328 hours/ns 4.237 steps/s 2024-05-07 20:31:20,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34100 6820 161.58 34.653 17709 -17674 -17674 -0.00041907 -0.00083814 0.00076195 62943 2024-05-07 20:31:35,919 INFO [main.py:798]
{rank 0/64} MD step = 34200 step time: 00:00:00.150261 Performance: 73.184 ns/day 0.328 hours/ns 4.235 steps/s 2024-05-07 20:31:45,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34200 6840 161.56 37.941 17707 -17669 -17669 -0.00093339 -0.00081909 0.00076195 63066 2024-05-07 20:32:01,674 INFO [main.py:798]
{rank 0/64} MD step = 34300 step time: 00:00:00.156289 Performance: 73.165 ns/day 0.328 hours/ns 4.234 steps/s 2024-05-07 20:32:09,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34300 6860 161.03 -50.768 17649 -17699 -17699 -0.00068575 -0.00038097 0.00053336 63246 2024-05-07 20:32:25,046 INFO [main.py:798]
{rank 0/64} MD step = 34400 step time: 00:00:00.158744 Performance: 73.167 ns/day 0.328 hours/ns 4.234 steps/s 2024-05-07 20:32:37,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34400 6880 161.32 -81.619 17681 -17763 -17763 -0.00094291 -0.00080005 0.00060956 63444 2024-05-07 20:32:53,840 INFO [main.py:798]
{rank 0/64} MD step = 34500 step time: 00:00:00.170176 Performance: 73.120 ns/day 0.328 hours/ns 4.232 steps/s 2024-05-07 20:33:00,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 158.5 -237.59 17372 -17609 -17609 -0.00082862 -0.00060956 0.00060956 63627 2024-05-07 20:33:16,053 INFO [main.py:798]
{rank 0/64} MD step = 34600 step time: 00:00:00.167988 Performance: 73.133 ns/day 0.328 hours/ns 4.232 steps/s 2024-05-07 20:33:22,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34600 6920 159.75 -386.15 17508 -17894 -17894 -0.00081909 -0.0010286 0.00030478 63742 2024-05-07 20:33:38,686 INFO [main.py:798]
{rank 0/64} MD step = 34700 step time: 00:00:00.162342 Performance: 73.142 ns/day 0.328 hours/ns 4.233 steps/s 2024-05-07 20:33:44,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34700 6940 161.08 -63.316 17655 -17718 -17718 -0.00080005 -0.000781 0.00086672 63941 2024-05-07 20:34:00,198 INFO [main.py:798]
{rank 0/64} MD step = 34800 step time: 00:00:00.165762 Performance: 73.161 ns/day 0.328 hours/ns 4.234 steps/s 2024-05-07 20:34:04,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34800 6960 158.94 -198.33 17420 -17619 -17619 -0.00034288 -0.00068575 0.00044764 64106 2024-05-07 20:34:20,436 INFO [main.py:798]
{rank 0/64} MD step = 34900 step time: 00:00:00.156147 Performance: 73.191 ns/day 0.328 hours/ns 4.236 steps/s 2024-05-07 20:34:25,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34900 6980 161.49 22.22 17699 -17677 -17677 -0.00089529 -0.00076195 0.00057146 64284 2024-05-07 20:34:41,711 INFO [main.py:798]
{rank 0/64} MD step = 35000 step time: 00:00:00.160148 Performance: 73.212 ns/day 0.328 hours/ns 4.237 steps/s 2024-05-07 20:34:47,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 159.5 -172.24 17481 -17654 -17654 -0.00068575 -0.00099529 0.00053336 64505 2024-05-07 20:35:02,922 INFO [main.py:798]
{rank 0/64} MD step = 35100 step time: 00:00:00.158974 Performance: 73.233 ns/day 0.328 hours/ns 4.238 steps/s 2024-05-07 20:35:07,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35100 7020 158.76 -384.21 17400 -17784 -17784 -0.00045717 -0.00068575 0.00049527 64692 2024-05-07 20:35:23,556 INFO [main.py:798]
{rank 0/64} MD step = 35200 step time: 00:00:00.154358 Performance: 73.259 ns/day 0.328 hours/ns 4.240 steps/s 2024-05-07 20:35:29,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 7040 156.66 -767.09 17170 -17937 -17937 -0.00041907 -0.00085719 0.00060956 64784 2024-05-07 20:35:45,085 INFO [main.py:798]
{rank 0/64} MD step = 35300 step time: 00:00:00.156056 Performance: 73.277 ns/day 0.328 hours/ns 4.241 steps/s 2024-05-07 20:35:50,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35300 7060 157.32 -465.63 17243 -17708 -17708 -0.00089529 -0.00076195 0.00034288 65042 2024-05-07 20:36:05,757 INFO [main.py:798]
{rank 0/64} MD step = 35400 step time: 00:00:00.162480 Performance: 73.302 ns/day 0.327 hours/ns 4.242 steps/s 2024-05-07 20:36:11,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 7080 160.02 -212.67 17539 -17751 -17751 -0.00087624 -0.00064766 0.00091434 65166 2024-05-07 20:36:28,018 INFO [main.py:798]
{rank 0/64} MD step = 35500 step time: 00:00:00.165600 Performance: 73.314 ns/day 0.327 hours/ns 4.243 steps/s 2024-05-07 20:36:33,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 161.8 19.465 17733 -17714 -17714 -0.00060956 -0.00064766 0.00051431 65393 2024-05-07 20:36:50,062 INFO [main.py:798]
{rank 0/64} MD step = 35600 step time: 00:00:00.155688 Performance: 73.327 ns/day 0.327 hours/ns 4.243 steps/s 2024-05-07 20:36:57,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35600 7120 159.26 -348.58 17455 -17804 -17804 -0.00032383 -0.00051431 0.00055241 65551 2024-05-07 20:37:13,729 INFO [main.py:798]
{rank 0/64} MD step = 35700 step time: 00:00:00.168558 Performance: 73.326 ns/day 0.327 hours/ns 4.243 steps/s 2024-05-07 20:37:19,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35700 7140 159.76 -287.62 17509 -17797 -17797 -0.00055241 -0.00060956 0.00040002 65707 2024-05-07 20:37:35,075 INFO [main.py:798]
{rank 0/64} MD step = 35800 step time: 00:00:00.153266 Performance: 73.346 ns/day 0.327 hours/ns 4.245 steps/s 2024-05-07 20:37:40,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 7160 162.18 22.199 17775 -17753 -17753 -0.00037145 -0.00076195 0.00076195 65940 2024-05-07 20:37:56,414 INFO [main.py:798]
{rank 0/64} MD step = 35900 step time: 00:00:00.177370 Performance: 73.365 ns/day 0.327 hours/ns 4.246 steps/s 2024-05-07 20:38:04,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35900 7180 161.76 -9.3532 17729 -17738 -17738 -0.00068575 -0.00036193 0.00040955 66082 2024-05-07 20:38:20,909 INFO [main.py:798]
{rank 0/64} MD step = 36000 step time: 00:00:00.141184 Performance: 73.357 ns/day 0.327 hours/ns 4.245 steps/s 2024-05-07 20:38:37,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 7200 158.57 -556.38 17379 -17936 -17936 -0.00080005 -0.00083814 0.00049527 66248 2024-05-07 20:38:53,324 INFO [main.py:798]
{rank 0/64} MD step = 36100 step time: 00:00:00.160189 Performance: 73.280 ns/day 0.328 hours/ns 4.241 steps/s 2024-05-07 20:39:00,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 7220 159.01 -441.64 17427 -17869 -17869 -0.00087624 -0.00087624 0.00041907 66448 2024-05-07 20:39:15,969 INFO [main.py:798]
{rank 0/64} MD step = 36200 step time: 00:00:00.159144 Performance: 73.288 ns/day 0.327 hours/ns 4.241 steps/s 2024-05-07 20:39:21,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36200 7240 159.49 -437.02 17480 -17917 -17917 -0.00053336 -0.00038097 0.00038097 66647 2024-05-07 20:39:37,561 INFO [main.py:798]
{rank 0/64} MD step = 36300 step time: 00:00:00.160115 Performance: 73.306 ns/day 0.327 hours/ns 4.242 steps/s 2024-05-07 20:39:42,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36300 7260 158.22 -297.68 17342 -17639 -17639 -0.00068575 -0.00093339 0.00083814 66893 2024-05-07 20:39:57,970 INFO [main.py:798]
{rank 0/64} MD step = 36400 step time: 00:00:00.158163 Performance: 73.333 ns/day 0.327 hours/ns 4.244 steps/s 2024-05-07 20:40:04,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 7280 158.71 -255.32 17395 -17650 -17650 -0.00047622 -0.00068575 0.00083814 67055 2024-05-07 20:40:20,519 INFO [main.py:798]
{rank 0/64} MD step = 36500 step time: 00:00:00.155979 Performance: 73.341 ns/day 0.327 hours/ns 4.244 steps/s 2024-05-07 20:40:25,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 7300 159.42 -133.85 17473 -17606 -17606 -0.00060956 -0.00091434 0.00099053 67228 2024-05-07 20:40:41,971 INFO [main.py:798]
{rank 0/64} MD step = 36600 step time: 00:00:00.161495 Performance: 73.359 ns/day 0.327 hours/ns 4.245 steps/s 2024-05-07 20:40:46,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36600 7320 158.95 -113.68 17421 -17535 -17535 -0.00085719 -0.0006667 0.00043812 67363 2024-05-07 20:41:03,016 INFO [main.py:798]
{rank 0/64} MD step = 36700 step time: 00:00:00.165307 Performance: 73.380 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-07 20:41:08,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36700 7340 159.66 -81.355 17499 -17580 -17580 -0.00055241 -0.00064766 0.00064766 67519 2024-05-07 20:41:24,347 INFO [main.py:798]
{rank 0/64} MD step = 36800 step time: 00:00:00.164406 Performance: 73.399 ns/day 0.327 hours/ns 4.248 steps/s 2024-05-07 20:41:31,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36800 7360 160.7 -43.407 17613 -17657 -17657 -0.00057146 -0.00041907 0.00049527 67697 2024-05-07 20:41:47,765 INFO [main.py:798]
{rank 0/64} MD step = 36900 step time: 00:00:00.166558 Performance: 73.400 ns/day 0.327 hours/ns 4.248 steps/s 2024-05-07 20:41:55,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 7380 159.93 -165.72 17528 -17694 -17694 -0.00053336 -0.0007048 0.00057146 67876 2024-05-07 20:42:11,183 INFO [main.py:798]
{rank 0/64} MD step = 37000 step time: 00:00:00.161874 Performance: 73.401 ns/day 0.327 hours/ns 4.248 steps/s 2024-05-07 20:42:16,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 7400 159.62 -410.24 17495 -17905 -17905 -0.00091434 -0.00045717 0.0007429 68049 2024-05-07 20:42:32,256 INFO [main.py:798]
{rank 0/64} MD step = 37100 step time: 00:00:00.162525 Performance: 73.422 ns/day 0.327 hours/ns 4.249 steps/s 2024-05-07 20:42:43,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 7420 162.06 -84.716 17762 -17847 -17847 -0.00068575 -0.00045241 0.00083814 68192 2024-05-07 20:42:59,531 INFO [main.py:798]
{rank 0/64} MD step = 37200 step time: 00:00:00.160433 Performance: 73.391 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-07 20:43:06,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37200 7440 158.2 -483.99 17338 -17822 -17822 -0.0006667 -0.00060956 0.0007429 68382 2024-05-07 20:43:21,500 INFO [main.py:798]
{rank 0/64} MD step = 37300 step time: 00:00:00.155620 Performance: 73.404 ns/day 0.327 hours/ns 4.248 steps/s 2024-05-07 20:43:27,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 7460 161.63 -57.274 17715 -17772 -17772 -0.00083814 -0.00069528 0.00054289 68565 2024-05-07 20:43:42,437 INFO [main.py:798]
{rank 0/64} MD step = 37400 step time: 00:00:00.150774 Performance: 73.426 ns/day 0.327 hours/ns 4.249 steps/s 2024-05-07 20:43:54,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37400 7480 158.7 -294.89 17393 -17688 -17688 -0.00054289 -0.0007429 0.00081909 68781 2024-05-07 20:44:10,225 INFO [main.py:798]
{rank 0/64} MD step = 37500 step time: 00:00:00.160134 Performance: 73.390 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-07 20:44:15,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 7500 157.49 -506.7 17261 -17767 -17767 -0.000781 -0.00030478 0.0007429 68911 2024-05-07 20:44:30,829 INFO [main.py:798]
{rank 0/64} MD step = 37600 step time: 00:00:00.151635 Performance: 73.415 ns/day 0.327 hours/ns 4.249 steps/s 2024-05-07 20:44:44,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37600 7520 160.55 -43.909 17597 -17641 -17641 -0.00064766 -0.00076195 0.00069528 69080 2024-05-07 20:44:59,380 INFO [main.py:798]
{rank 0/64} MD step = 37700 step time: 00:00:00.154699 Performance: 73.373 ns/day 0.327 hours/ns 4.246 steps/s 2024-05-07 20:45:15,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 7540 158.13 -385.87 17331 -17717 -17717 -0.00064766 -0.00045717 0.00068575 69275 2024-05-07 20:45:31,606 INFO [main.py:798]
{rank 0/64} MD step = 37800 step time: 00:00:00.155252 Performance: 73.302 ns/day 0.327 hours/ns 4.242 steps/s 2024-05-07 20:45:37,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37800 7560 158.9 -340.74 17416 -17757 -17757 -0.00049527 -0.00068575 0.00040955 69453 2024-05-07 20:45:53,775 INFO [main.py:798]
{rank 0/64} MD step = 37900 step time: 00:00:00.164393 Performance: 73.313 ns/day 0.327 hours/ns 4.243 steps/s 2024-05-07 20:46:05,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 7580 161.11 -95.498 17658 -17754 -17754 -0.00064766 -0.00083814 0.00047622 69702 2024-05-07 20:46:21,915 INFO [main.py:798]
{rank 0/64} MD step = 38000 step time: 00:00:00.162014 Performance: 73.276 ns/day 0.328 hours/ns 4.241 steps/s 2024-05-07 20:46:29,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 158.63 -339.2 17386 -17725 -17725 -0.00087624 -0.00061908 0.00049527 69841 2024-05-07 20:46:46,544 INFO [main.py:798]
{rank 0/64} MD step = 38100 step time: 00:00:00.148677 Performance: 73.267 ns/day 0.328 hours/ns 4.240 steps/s 2024-05-07 20:46:57,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38100 7620 158.06 -639.46 17324 -17963 -17963 -0.00064766 -0.00061908 0.00091434 70024 2024-05-07 20:47:13,856 INFO [main.py:798]
{rank 0/64} MD step = 38200 step time: 00:00:00.149515 Performance: 73.237 ns/day 0.328 hours/ns 4.238 steps/s 2024-05-07 20:47:21,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 7640 158.31 -374.12 17350 -17725 -17725 -0.00041907 -0.00039526 0.00083814 70219 2024-05-07 20:47:37,224 INFO [main.py:798]
{rank 0/64} MD step = 38300 step time: 00:00:00.141424 Performance: 73.239 ns/day 0.328 hours/ns 4.238 steps/s 2024-05-07 20:47:44,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 7660 161.01 -94.453 17647 -17742 -17742 -0.00045717 -0.00026668 0.00064766 70364 2024-05-07 20:48:00,965 INFO [main.py:798]
{rank 0/64} MD step = 38400 step time: 00:00:00.156595 Performance: 73.238 ns/day 0.328 hours/ns 4.238 steps/s 2024-05-07 20:48:12,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38400 7680 159.84 -106.1 17518 -17625 -17625 -0.00072385 -0.00068575 0.00083814 70574 2024-05-07 20:48:28,631 INFO [main.py:798]
{rank 0/64} MD step = 38500 step time: 00:00:00.162564 Performance: 73.205 ns/day 0.328 hours/ns 4.236 steps/s 2024-05-07 20:48:34,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 162.25 -7.0442 17783 -17790 -17790 -0.00072385 -0.00053336 0.00091434 70692 2024-05-07 20:48:49,857 INFO [main.py:798]
{rank 0/64} MD step = 38600 step time: 00:00:00.160747 Performance: 73.224 ns/day 0.328 hours/ns 4.238 steps/s 2024-05-07 20:48:57,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38600 7720 159.44 -282.11 17475 -17757 -17757 -0.00072385 -0.00068575 0.00083814 70896 2024-05-07 20:49:12,695 INFO [main.py:798]
{rank 0/64} MD step = 38700 step time: 00:00:00.156035 Performance: 73.230 ns/day 0.328 hours/ns 4.238 steps/s 2024-05-07 20:49:23,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38700 7740 162.86 181.14 17850 -17669 -17669 -0.00082862 -0.00078576 0.00041907 71039 2024-05-07 20:49:39,038 INFO [main.py:798]
{rank 0/64} MD step = 38800 step time: 00:00:00.158472 Performance: 73.208 ns/day 0.328 hours/ns 4.237 steps/s 2024-05-07 20:49:45,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 7760 161.43 -55.866 17693 -17749 -17749 -0.00082862 -0.00057146 0.00057146 71230 2024-05-07 20:50:00,895 INFO [main.py:798]
{rank 0/64} MD step = 38900 step time: 00:00:00.164581 Performance: 73.222 ns/day 0.328 hours/ns 4.237 steps/s 2024-05-07 20:50:08,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 7780 156.8 -663.24 17185 -17848 -17848 -0.00057146 -0.0007048 0.0010477 71372 2024-05-07 20:50:24,209 INFO [main.py:798]
{rank 0/64} MD step = 39000 step time: 00:00:00.161107 Performance: 73.224 ns/day 0.328 hours/ns 4.238 steps/s 2024-05-07 20:50:29,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 158.46 -265.45 17367 -17633 -17633 -0.00060003 -0.00051431 0.00030478 71557 2024-05-07 20:50:45,686 INFO [main.py:798]
{rank 0/64} MD step = 39100 step time: 00:00:00.161598 Performance: 73.241 ns/day 0.328 hours/ns 4.238 steps/s 2024-05-07 20:50:51,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39100 7820 160.81 -8.8063 17626 -17634 -17634 -0.00057146 -0.00064766 0.00032383 71755 2024-05-07 20:51:07,585 INFO [main.py:798]
{rank 0/64} MD step = 39200 step time: 00:00:00.166601 Performance: 73.255 ns/day 0.328 hours/ns 4.239 steps/s 2024-05-07 20:51:13,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39200 7840 160.84 43.85 17628 -17584 -17584 -0.0007048 -0.00060956 0.0007048 71937 2024-05-07 20:51:29,662 INFO [main.py:798]
{rank 0/64} MD step = 39300 step time: 00:00:00.163580 Performance: 73.267 ns/day 0.328 hours/ns 4.240 steps/s 2024-05-07 20:51:35,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39300 7860 158.54 -340.06 17376 -17716 -17716 -0.00072385 -0.00045717 0.00053336 72101 2024-05-07 20:51:50,977 INFO [main.py:798]
{rank 0/64} MD step = 39400 step time: 00:00:00.163435 Performance: 73.284 ns/day 0.327 hours/ns 4.241 steps/s 2024-05-07 20:51:58,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 7880 157.27 -513.9 17237 -17751 -17751 -0.00064766 -0.00060956 0.00076195 72248 2024-05-07 20:52:13,435 INFO [main.py:798]
{rank 0/64} MD step = 39500 step time: 00:00:00.161618 Performance: 73.293 ns/day 0.327 hours/ns 4.242 steps/s 2024-05-07 20:52:18,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 159.79 -79.009 17513 -17592 -17592 -0.00051431 -0.00062861 0.00072385 72441 2024-05-07 20:52:34,740 INFO [main.py:798]
{rank 0/64} MD step = 39600 step time: 00:00:00.161842 Performance: 73.311 ns/day 0.327 hours/ns 4.243 steps/s 2024-05-07 20:52:40,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 7920 159.97 -34.134 17533 -17567 -17567 -0.00060956 -0.00034288 0.00049527 72689 2024-05-07 20:52:56,179 INFO [main.py:798]
{rank 0/64} MD step = 39700 step time: 00:00:00.171412 Performance: 73.328 ns/day 0.327 hours/ns 4.244 steps/s 2024-05-07 20:53:03,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 7940 162.26 2.3273 17784 -17782 -17782 -0.00080005 -0.00087624 0.00053336 72849 2024-05-07 20:53:19,505 INFO [main.py:798]
{rank 0/64} MD step = 39800 step time: 00:00:00.163546 Performance: 73.330 ns/day 0.327 hours/ns 4.244 steps/s 2024-05-07 20:53:24,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 7960 157.97 -294.63 17314 -17609 -17609 -0.00062861 -0.0007048 0.00090481 73009 2024-05-07 20:53:40,563 INFO [main.py:798]
{rank 0/64} MD step = 39900 step time: 00:00:00.150636 Performance: 73.349 ns/day 0.327 hours/ns 4.245 steps/s 2024-05-07 20:53:45,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39900 7980 160.81 88.723 17625 -17536 -17536 -0.00091434 -0.00064766 0.00064766 73198 2024-05-07 20:54:01,777 INFO [main.py:798]
{rank 0/64} MD step = 40000 step time: 00:00:00.171115 Performance: 73.368 ns/day 0.327 hours/ns 4.246 steps/s 2024-05-07 20:54:07,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 8000 161.98 234.43 17753 -17519 -17519 -0.00050479 -0.00034288 0.00099053 73404 2024-05-07 20:54:22,532 INFO [main.py:798]
{rank 0/64} MD step = 40100 step time: 00:00:00.158774 Performance: 73.389 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-07 20:54:27,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40100 8020 160.04 -165.17 17541 -17706 -17706 -0.00057146 -0.00085719 0.00087624 73577 2024-05-07 20:54:43,719 INFO [main.py:798]
{rank 0/64} MD step = 40200 step time: 00:00:00.177588 Performance: 73.408 ns/day 0.327 hours/ns 4.248 steps/s 2024-05-07 20:54:50,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40200 8040 159.1 -296.19 17437 -17734 -17734 -0.00050479 -0.0010286 0.00057146 73742 2024-05-07 20:55:05,970 INFO [main.py:798]
{rank 0/64} MD step = 40300 step time: 00:00:00.168076 Performance: 73.418 ns/day 0.327 hours/ns 4.249 steps/s 2024-05-07 20:55:11,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 8060 159.66 -189.73 17499 -17689 -17689 -0.00060956 -0.00085719 0.00068575 73862 2024-05-07 20:55:27,634 INFO [main.py:798]
{rank 0/64} MD step = 40400 step time: 00:00:00.158677 Performance: 73.432 ns/day 0.327 hours/ns 4.250 steps/s 2024-05-07 20:55:34,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40400 8080 161.19 -228.92 17667 -17896 -17896 -0.00059051 -0.00076195 0.00075242 73996 2024-05-07 20:55:50,515 INFO [main.py:798]
{rank 0/64} MD step = 40500 step time: 00:00:00.160577 Performance: 73.437 ns/day 0.327 hours/ns 4.250 steps/s 2024-05-07 20:55:55,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 162.62 91.747 17823 -17731 -17731 -0.00053336 -0.00072385 0.00083814 74186 2024-05-07 20:56:11,533 INFO [main.py:798]
{rank 0/64} MD step = 40600 step time: 00:00:00.171759 Performance: 73.456 ns/day 0.327 hours/ns 4.251 steps/s 2024-05-07 20:56:17,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40600 8120 158.71 -478.67 17394 -17873 -17873 -0.00095243 -0.0007429 0.00036193 74387 2024-05-07 20:56:33,408 INFO [main.py:798]
{rank 0/64} MD step = 40700 step time: 00:00:00.166693 Performance: 73.469 ns/day 0.327 hours/ns 4.252 steps/s 2024-05-07 20:56:39,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40700 8140 159.62 -329.94 17494 -17824 -17824 -0.00057146 -0.0007429 0.00038097 74582 2024-05-07 20:56:54,990 INFO [main.py:798]
{rank 0/64} MD step = 40800 step time: 00:00:00.161399 Performance: 73.484 ns/day 0.327 hours/ns 4.253 steps/s 2024-05-07 20:57:01,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 8160 161.01 -7.4486 17646 -17654 -17654 -0.00060956 -0.00034288 0.00083814 74704 2024-05-07 20:57:17,174 INFO [main.py:798]
{rank 0/64} MD step = 40900 step time: 00:00:00.161361 Performance: 73.494 ns/day 0.327 hours/ns 4.253 steps/s 2024-05-07 20:57:23,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40900 8180 160.24 -336.93 17562 -17899 -17899 -0.00091434 -0.00047622 0.00028573 74879 2024-05-07 20:57:39,329 INFO [main.py:798]
{rank 0/64} MD step = 41000 step time: 00:00:00.162352 Performance: 73.504 ns/day 0.327 hours/ns 4.254 steps/s 2024-05-07 20:57:45,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 160.96 -150.74 17641 -17792 -17792 -0.00033335 -0.00087624 0.00045717 75086 2024-05-07 20:58:01,253 INFO [main.py:798]
{rank 0/64} MD step = 41100 step time: 00:00:00.164014 Performance: 73.516 ns/day 0.326 hours/ns 4.254 steps/s 2024-05-07 20:58:08,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41100 8220 158.98 -460.71 17425 -17886 -17886 -0.00038097 -0.0003524 0.00079052 75294 2024-05-07 20:58:23,690 INFO [main.py:798]
{rank 0/64} MD step = 41200 step time: 00:00:00.162141 Performance: 73.524 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 20:58:29,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41200 8240 160.81 -216.83 17625 -17842 -17842 -0.00053336 -0.00076195 0.00093339 75480 2024-05-07 20:58:46,349 INFO [main.py:798]
{rank 0/64} MD step = 41300 step time: 00:00:00.198597 Performance: 73.531 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 20:58:52,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 8260 158.84 -681.13 17409 -18090 -18090 -0.00053336 -0.00041907 0.00076195 75631 2024-05-07 20:59:08,018 INFO [main.py:798]
{rank 0/64} MD step = 41400 step time: 00:00:00.157046 Performance: 73.545 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 20:59:13,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41400 8280 159.49 -79.84 17481 -17561 -17561 -0.00089529 -0.00057146 0.00080005 75845 2024-05-07 20:59:29,302 INFO [main.py:798]
{rank 0/64} MD step = 41500 step time: 00:00:00.156604 Performance: 73.561 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 20:59:34,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 159.23 -18.34 17452 -17470 -17470 -0.00076671 -0.00057146 0.0004286 76047 2024-05-07 20:59:50,285 INFO [main.py:798]
{rank 0/64} MD step = 41600 step time: 00:00:00.159761 Performance: 73.580 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-07 20:59:55,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41600 8320 160.6 -56.948 17602 -17659 -17659 -0.00076195 -0.00055241 0.00060956 76196 2024-05-07 21:00:11,966 INFO [main.py:798]
{rank 0/64} MD step = 41700 step time: 00:00:00.156953 Performance: 73.594 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 21:00:18,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41700 8340 161 -17.983 17646 -17664 -17664 -0.00058099 -0.00053336 0.00083814 76335 2024-05-07 21:00:33,910 INFO [main.py:798]
{rank 0/64} MD step = 41800 step time: 00:00:00.160425 Performance: 73.605 ns/day 0.326 hours/ns 4.260 steps/s 2024-05-07 21:00:38,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41800 8360 159.52 -264.22 17484 -17748 -17748 -0.00072385 -0.00093339 0.00071433 76551 2024-05-07 21:00:54,755 INFO [main.py:798]
{rank 0/64} MD step = 41900 step time: 00:00:00.160845 Performance: 73.625 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 21:01:00,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41900 8380 160.79 16.199 17623 -17607 -17607 -0.00054289 -0.00068575 0.00087624 76780 2024-05-07 21:01:16,056 INFO [main.py:798]
{rank 0/64} MD step = 42000 step time: 00:00:00.162076 Performance: 73.641 ns/day 0.326 hours/ns 4.262 steps/s 2024-05-07 21:01:21,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 8400 159.94 -273.49 17530 -17803 -17803 -0.00049527 -0.00047622 0.00030478 76945 2024-05-07 21:01:37,247 INFO [main.py:798]
{rank 0/64} MD step = 42100 step time: 00:00:00.158217 Performance: 73.658 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-07 21:01:55,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 8420 162.32 -80.36 17790 -17871 -17871 -0.00049527 -0.00050479 0.00057146 77107 2024-05-07 21:02:10,348 INFO [main.py:798]
{rank 0/64} MD step = 42200 step time: 00:00:00.166933 Performance: 73.587 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-07 21:02:16,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42200 8440 160.67 -1.606 17610 -17611 -17611 -0.00030478 -0.00032383 0.00062861 77250 2024-05-07 21:02:32,285 INFO [main.py:798]
{rank 0/64} MD step = 42300 step time: 00:00:00.160547 Performance: 73.598 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 21:02:37,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42300 8460 159.96 -119.89 17532 -17652 -17652 -0.00057146 -0.00045717 0.00060956 77461 2024-05-07 21:02:53,041 INFO [main.py:798]
{rank 0/64} MD step = 42400 step time: 00:00:00.146891 Performance: 73.618 ns/day 0.326 hours/ns 4.260 steps/s 2024-05-07 21:02:58,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42400 8480 158.39 -347.94 17360 -17708 -17708 -0.00059051 -0.00049527 0.00064766 77641 2024-05-07 21:03:14,387 INFO [main.py:798]
{rank 0/64} MD step = 42500 step time: 00:00:00.144285 Performance: 73.634 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 21:03:20,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 158.91 -265.32 17417 -17682 -17682 -0.00015239 -0.0003905 0.00064766 77843 2024-05-07 21:03:36,349 INFO [main.py:798]
{rank 0/64} MD step = 42600 step time: 00:00:00.199735 Performance: 73.645 ns/day 0.326 hours/ns 4.262 steps/s 2024-05-07 21:03:41,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 8520 160.31 -70.844 17570 -17641 -17641 -0.00053336 -0.00080005 0.00057146 78038 2024-05-07 21:03:57,569 INFO [main.py:798]
{rank 0/64} MD step = 42700 step time: 00:00:00.161752 Performance: 73.661 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-07 21:04:06,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42700 8540 160.38 -52.197 17578 -17630 -17630 -0.00072385 -0.00060956 0.00079052 78161 2024-05-07 21:04:23,436 INFO [main.py:798]
{rank 0/64} MD step = 42800 step time: 00:00:00.160158 Performance: 73.644 ns/day 0.326 hours/ns 4.262 steps/s 2024-05-07 21:04:34,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42800 8560 161.29 136.85 17677 -17540 -17540 -0.00080005 -0.00068575 0.00053336 78386 2024-05-07 21:04:49,809 INFO [main.py:798]
{rank 0/64} MD step = 42900 step time: 00:00:00.153231 Performance: 73.622 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 21:05:06,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42900 8580 159.48 -383.77 17479 -17863 -17863 -0.00082862 -0.00067623 0.00060956 78544 2024-05-07 21:05:23,324 INFO [main.py:798]
{rank 0/64} MD step = 43000 step time: 00:00:00.174558 Performance: 73.549 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 21:05:32,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 159.23 -397.89 17451 -17849 -17849 -0.00038097 -0.0007429 0.00060956 78794 2024-05-07 21:05:48,024 INFO [main.py:798]
{rank 0/64} MD step = 43100 step time: 00:00:00.157894 Performance: 73.541 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 21:05:55,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43100 8620 161.75 -34.881 17729 -17763 -17763 -0.00041907 -0.00034288 0.00080005 78948 2024-05-07 21:06:12,019 INFO [main.py:798]
{rank 0/64} MD step = 43200 step time: 00:00:00.162737 Performance: 73.537 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 21:06:19,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43200 8640 161 -21.868 17646 -17668 -17668 -0.00087624 -0.00020954 0.00080005 79136 2024-05-07 21:06:35,380 INFO [main.py:798]
{rank 0/64} MD step = 43300 step time: 00:00:00.158392 Performance: 73.538 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 21:06:41,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43300 8660 159.6 -144.2 17493 -17637 -17637 -0.00095243 -0.00055241 0.00045717 79294 2024-05-07 21:06:58,618 INFO [main.py:798]
{rank 0/64} MD step = 43400 step time: 00:00:00.158623 Performance: 73.540 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 21:07:10,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 8680 159.73 -57.804 17507 -17565 -17565 -0.00081909 -0.00036193 0.00055241 79497 2024-05-07 21:07:25,884 INFO [main.py:798]
{rank 0/64} MD step = 43500 step time: 00:00:00.158707 Performance: 73.513 ns/day 0.326 hours/ns 4.254 steps/s 2024-05-07 21:07:37,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 8700 160.55 26.571 17597 -17570 -17570 -0.0004286 -0.00068575 0.00041907 79627 2024-05-07 21:07:53,371 INFO [main.py:798]
{rank 0/64} MD step = 43600 step time: 00:00:00.153135 Performance: 73.484 ns/day 0.327 hours/ns 4.253 steps/s 2024-05-07 21:07:58,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43600 8720 160.06 -146.22 17543 -17689 -17689 -0.00029525 -0.00019049 0.00072385 79794 2024-05-07 21:08:14,394 INFO [main.py:798]
{rank 0/64} MD step = 43700 step time: 00:00:00.165965 Performance: 73.502 ns/day 0.327 hours/ns 4.254 steps/s 2024-05-07 21:08:21,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43700 8740 158.97 -308.96 17423 -17732 -17732 -0.00053336 -0.00060956 0.00079052 80005 2024-05-07 21:08:37,438 INFO [main.py:798]
{rank 0/64} MD step = 43800 step time: 00:00:00.164242 Performance: 73.505 ns/day 0.327 hours/ns 4.254 steps/s 2024-05-07 21:08:42,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43800 8760 158.63 -235.18 17386 -17621 -17621 -0.00078576 -0.00060956 0.00080005 80171 2024-05-07 21:08:58,385 INFO [main.py:798]
{rank 0/64} MD step = 43900 step time: 00:00:00.167536 Performance: 73.524 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 21:09:04,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43900 8780 156.86 -463.23 17192 -17655 -17655 -0.00059051 -0.00051431 0.00044764 80363 2024-05-07 21:09:19,757 INFO [main.py:798]
{rank 0/64} MD step = 44000 step time: 00:00:00.159595 Performance: 73.539 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 21:09:32,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 158.63 -401.98 17386 -17788 -17788 -0.00068575 -0.00043812 0.00083814 80528 2024-05-07 21:09:49,041 INFO [main.py:798]
{rank 0/64} MD step = 44100 step time: 00:00:00.168108 Performance: 73.498 ns/day 0.327 hours/ns 4.253 steps/s 2024-05-07 21:09:56,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44100 8820 160.18 -271.52 17556 -17827 -17827 -0.00076195 -0.00072385 0.00072385 80714 2024-05-07 21:10:12,140 INFO [main.py:798]
{rank 0/64} MD step = 44200 step time: 00:00:00.155348 Performance: 73.501 ns/day 0.327 hours/ns 4.254 steps/s 2024-05-07 21:10:25,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 8840 158.41 -342.55 17362 -17705 -17705 -0.00030478 -0.00049527 0.00084767 80876 2024-05-07 21:10:40,961 INFO [main.py:798]
{rank 0/64} MD step = 44300 step time: 00:00:00.156053 Performance: 73.463 ns/day 0.327 hours/ns 4.251 steps/s 2024-05-07 21:10:49,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44300 8860 160.8 -220.92 17623 -17844 -17844 -0.00030478 -0.00040002 0.0007429 81023 2024-05-07 21:11:05,556 INFO [main.py:798]
{rank 0/64} MD step = 44400 step time: 00:00:00.157829 Performance: 73.456 ns/day 0.327 hours/ns 4.251 steps/s 2024-05-07 21:11:15,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44400 8880 161.72 -166.17 17725 -17891 -17891 -0.00041907 -0.00040002 0.00080005 81239 2024-05-07 21:11:31,429 INFO [main.py:798]
{rank 0/64} MD step = 44500 step time: 00:00:00.152262 Performance: 73.439 ns/day 0.327 hours/ns 4.250 steps/s 2024-05-07 21:11:37,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 160 -254.88 17536 -17791 -17791 -0.00080005 -0.00030478 0.00068575 81422 2024-05-07 21:11:54,221 INFO [main.py:798]
{rank 0/64} MD step = 44600 step time: 00:00:00.156933 Performance: 73.444 ns/day 0.327 hours/ns 4.250 steps/s 2024-05-07 21:11:59,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 8920 161.14 -5.3231 17661 -17666 -17666 -0.00049527 -0.00076195 0.00068575 81596 2024-05-07 21:12:15,449 INFO [main.py:798]
{rank 0/64} MD step = 44700 step time: 00:00:00.156722 Performance: 73.460 ns/day 0.327 hours/ns 4.251 steps/s 2024-05-07 21:12:20,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44700 8940 162.19 -23.517 17776 -17799 -17799 -0.00050479 -0.00034288 0.00053336 81760 2024-05-07 21:12:36,140 INFO [main.py:798]
{rank 0/64} MD step = 44800 step time: 00:00:00.160494 Performance: 73.480 ns/day 0.327 hours/ns 4.252 steps/s 2024-05-07 21:12:43,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 8960 161.8 170.85 17734 -17563 -17563 -0.00057146 -0.00081909 0.00043812 81993 2024-05-07 21:12:59,091 INFO [main.py:798]
{rank 0/64} MD step = 44900 step time: 00:00:00.167911 Performance: 73.484 ns/day 0.327 hours/ns 4.253 steps/s 2024-05-07 21:13:05,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44900 8980 161.6 16.341 17712 -17695 -17695 -0.00053336 -0.00072385 0.00083814 82200 2024-05-07 21:13:20,826 INFO [main.py:798]
{rank 0/64} MD step = 45000 step time: 00:00:00.157205 Performance: 73.496 ns/day 0.327 hours/ns 4.253 steps/s 2024-05-07 21:13:27,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 9000 160.06 -212.36 17543 -17756 -17756 -0.00091434 -0.00057146 0.00060956 82367 2024-05-07 21:13:43,262 INFO [main.py:798]
{rank 0/64} MD step = 45100 step time: 00:00:00.158508 Performance: 73.504 ns/day 0.327 hours/ns 4.254 steps/s 2024-05-07 21:13:48,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45100 9020 160.44 221.8 17584 -17362 -17362 -0.00030478 -0.00049527 0.00081909 82564 2024-05-07 21:14:04,607 INFO [main.py:798]
{rank 0/64} MD step = 45200 step time: 00:00:00.157996 Performance: 73.519 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 21:14:10,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45200 9040 159.94 -272.7 17530 -17802 -17802 -0.00064766 -0.00045717 0.00057146 82698 2024-05-07 21:14:26,409 INFO [main.py:798]
{rank 0/64} MD step = 45300 step time: 00:00:00.151403 Performance: 73.531 ns/day 0.326 hours/ns 4.255 steps/s 2024-05-07 21:14:32,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 9060 161.69 32.423 17721 -17689 -17689 -0.00062861 -0.00068575 0.00038097 82957 2024-05-07 21:14:48,529 INFO [main.py:798]
{rank 0/64} MD step = 45400 step time: 00:00:00.157988 Performance: 73.540 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 21:14:55,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45400 9080 159.81 -286.6 17515 -17802 -17802 -0.00068575 -0.00064766 0.00052384 83124 2024-05-07 21:15:12,261 INFO [main.py:798]
{rank 0/64} MD step = 45500 step time: 00:00:00.161367 Performance: 73.538 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 21:15:17,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 9100 156.35 -547.1 17137 -17684 -17684 -0.00061908 -0.00067623 0.00045717 83304 2024-05-07 21:15:33,767 INFO [main.py:798]
{rank 0/64} MD step = 45600 step time: 00:00:00.162816 Performance: 73.552 ns/day 0.326 hours/ns 4.256 steps/s 2024-05-07 21:15:39,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45600 9120 160.59 -71.04 17601 -17672 -17672 -0.00068575 -0.00040002 0.00080005 83472 2024-05-07 21:15:54,802 INFO [main.py:798]
{rank 0/64} MD step = 45700 step time: 00:00:00.168452 Performance: 73.569 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 21:16:00,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45700 9140 160.12 -128.28 17550 -17678 -17678 -0.00064766 -0.00062861 0.00068575 83605 2024-05-07 21:16:15,957 INFO [main.py:798]
{rank 0/64} MD step = 45800 step time: 00:00:00.165064 Performance: 73.585 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-07 21:16:22,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 9160 158.87 -377.82 17412 -17790 -17790 -0.00062861 -0.00060956 0.00059051 83850 2024-05-07 21:16:38,534 INFO [main.py:798]
{rank 0/64} MD step = 45900 step time: 00:00:00.155094 Performance: 73.591 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 21:16:46,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45900 9180 159.35 -419.39 17465 -17884 -17884 -0.00045717 -0.00083814 0.00041907 84014 2024-05-07 21:17:02,846 INFO [main.py:798]
{rank 0/64} MD step = 46000 step time: 00:00:00.172789 Performance: 73.585 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-07 21:17:15,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 160.38 37.846 17578 -17540 -17540 -0.00060956 -0.00080005 0.00030478 84252 2024-05-07 21:17:31,170 INFO [main.py:798]
{rank 0/64} MD step = 46100 step time: 00:00:00.161908 Performance: 73.553 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 21:17:38,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 9220 160.9 24.951 17635 -17610 -17610 -0.00060956 -0.00055241 0.0006667 84446 2024-05-07 21:17:54,283 INFO [main.py:798]
{rank 0/64} MD step = 46200 step time: 00:00:00.162584 Performance: 73.555 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 21:18:00,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 9240 159.06 -191.28 17433 -17624 -17624 -0.00081909 -0.00072385 0.00076195 84603 2024-05-07 21:18:16,265 INFO [main.py:798]
{rank 0/64} MD step = 46300 step time: 00:00:00.197832 Performance: 73.565 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-07 21:18:22,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46300 9260 158.69 -237.17 17393 -17630 -17630 -0.00057146 -0.00053336 0.00032383 84743 2024-05-07 21:18:38,098 INFO [main.py:798]
{rank 0/64} MD step = 46400 step time: 00:00:00.160268 Performance: 73.577 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-07 21:18:44,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 9280 157.57 -423.46 17270 -17693 -17693 -0.0012953 -0.00051431 0.00076195 84906 2024-05-07 21:19:00,276 INFO [main.py:798]
{rank 0/64} MD step = 46500 step time: 00:00:00.155123 Performance: 73.585 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-07 21:19:05,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 9300 162.23 145.25 17781 -17636 -17636 -0.00053336 -0.00054289 0.0010239 85130 2024-05-07 21:19:22,729 INFO [main.py:798]
{rank 0/64} MD step = 46600 step time: 00:00:00.162037 Performance: 73.592 ns/day 0.326 hours/ns 4.259 steps/s 2024-05-07 21:19:28,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46600 9320 160.97 -85.424 17643 -17728 -17728 -0.000781 -0.00080005 0.00083814 85281 2024-05-07 21:19:44,141 INFO [main.py:798]
{rank 0/64} MD step = 46700 step time: 00:00:00.160308 Performance: 73.606 ns/day 0.326 hours/ns 4.260 steps/s 2024-05-07 21:19:48,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46700 9340 161.5 -26.624 17701 -17728 -17728 -0.00034288 -0.00076195 4.7622e-05 85467 2024-05-07 21:20:04,999 INFO [main.py:798]
{rank 0/64} MD step = 46800 step time: 00:00:00.145761 Performance: 73.624 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 21:20:10,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46800 9360 160.61 -128.52 17603 -17732 -17732 -0.00030478 -0.00057146 0.00081909 85697 2024-05-07 21:20:26,355 INFO [main.py:798]
{rank 0/64} MD step = 46900 step time: 00:00:00.157187 Performance: 73.638 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 21:20:35,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 9380 159.79 -380.33 17514 -17894 -17894 -0.00064766 -0.00095243 0.00050955 85861 2024-05-07 21:20:52,817 INFO [main.py:798]
{rank 0/64} MD step = 47000 step time: 00:00:00.147544 Performance: 73.618 ns/day 0.326 hours/ns 4.260 steps/s 2024-05-07 21:20:58,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 158.57 -374.87 17379 -17754 -17754 -0.00060956 -0.00057146 0.00045717 86011 2024-05-07 21:21:15,059 INFO [main.py:798]
{rank 0/64} MD step = 47100 step time: 00:00:00.158886 Performance: 73.626 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 21:21:24,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47100 9420 159.79 -228.65 17513 -17741 -17741 -0.00049527 -0.00072385 0.00083814 86244 2024-05-07 21:21:40,216 INFO [main.py:798]
{rank 0/64} MD step = 47200 step time: 00:00:00.143866 Performance: 73.615 ns/day 0.326 hours/ns 4.260 steps/s 2024-05-07 21:21:45,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 9440 160.59 -213.56 17600 -17814 -17814 -0.00030478 -0.00080005 0.00076195 86419 2024-05-07 21:22:01,453 INFO [main.py:798]
{rank 0/64} MD step = 47300 step time: 00:00:00.147819 Performance: 73.630 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 21:22:08,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 9460 158.97 -320.74 17423 -17744 -17744 -0.00074766 -0.00041907 0.00060956 86605 2024-05-07 21:22:24,636 INFO [main.py:798]
{rank 0/64} MD step = 47400 step time: 00:00:00.156058 Performance: 73.632 ns/day 0.326 hours/ns 4.261 steps/s 2024-05-07 21:22:30,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47400 9480 161.39 -119.19 17688 -17807 -17807 -0.00072385 -0.00064766 0.00050479 86776 2024-05-07 21:22:46,940 INFO [main.py:798]
{rank 0/64} MD step = 47500 step time: 00:00:00.153989 Performance: 73.639 ns/day 0.326 hours/ns 4.262 steps/s 2024-05-07 21:22:53,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 161.88 -46.883 17742 -17789 -17789 -0.00057146 -0.00083814 0.00064766 86998 2024-05-07 21:23:09,571 INFO [main.py:798]
{rank 0/64} MD step = 47600 step time: 00:00:00.159837 Performance: 73.645 ns/day 0.326 hours/ns 4.262 steps/s 2024-05-07 21:23:16,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47600 9520 158.01 -394.62 17318 -17713 -17713 -0.0010667 -0.0007429 0.00083814 87168 2024-05-07 21:23:31,855 INFO [main.py:798]
{rank 0/64} MD step = 47700 step time: 00:00:00.145026 Performance: 73.653 ns/day 0.326 hours/ns 4.262 steps/s 2024-05-07 21:23:38,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47700 9540 160.98 -9.1766 17644 -17653 -17653 -0.00043812 -0.00062861 0.00081909 87339 2024-05-07 21:23:53,641 INFO [main.py:798]
{rank 0/64} MD step = 47800 step time: 00:00:00.139406 Performance: 73.664 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-07 21:24:00,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47800 9560 161.18 -35.615 17665 -17701 -17701 -0.00093339 -0.00099053 0.00041907 87489 2024-05-07 21:24:15,819 INFO [main.py:798]
{rank 0/64} MD step = 47900 step time: 00:00:00.161058 Performance: 73.672 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-07 21:24:21,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47900 9580 159.17 -158.94 17445 -17604 -17604 -0.00045717 -0.00061908 0.00053336 87678 2024-05-07 21:24:37,489 INFO [main.py:798]
{rank 0/64} MD step = 48000 step time: 00:00:00.172835 Performance: 73.684 ns/day 0.326 hours/ns 4.264 steps/s 2024-05-07 21:24:43,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 159.83 -143.68 17518 -17661 -17661 -0.00036193 -0.00072385 0.00076195 87885 2024-05-07 21:24:59,516 INFO [main.py:798]
{rank 0/64} MD step = 48100 step time: 00:00:00.163056 Performance: 73.693 ns/day 0.326 hours/ns 4.265 steps/s 2024-05-07 21:25:05,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48100 9620 156.77 -788.26 17182 -17970 -17970 -0.00013334 -0.00038097 0.00083814 88050 2024-05-07 21:25:21,237 INFO [main.py:798]
{rank 0/64} MD step = 48200 step time: 00:00:00.159475 Performance: 73.704 ns/day 0.326 hours/ns 4.265 steps/s 2024-05-07 21:25:26,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48200 9640 160.86 -111.01 17631 -17742 -17742 -0.00099053 -0.00095243 0.00041907 88267 2024-05-07 21:25:41,683 INFO [main.py:798]
{rank 0/64} MD step = 48300 step time: 00:00:00.138457 Performance: 73.724 ns/day 0.326 hours/ns 4.266 steps/s 2024-05-07 21:25:49,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 9660 160.8 -112.92 17624 -17737 -17737 -0.00047622 -0.0003143 0.00089529 88503 2024-05-07 21:26:04,725 INFO [main.py:798]
{rank 0/64} MD step = 48400 step time: 00:00:00.150792 Performance: 73.726 ns/day 0.326 hours/ns 4.267 steps/s 2024-05-07 21:26:14,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48400 9680 161.25 -156.45 17674 -17830 -17830 -0.00091434 -0.00079052 0.00080005 88579 2024-05-07 21:26:29,826 INFO [main.py:798]
{rank 0/64} MD step = 48500 step time: 00:00:00.159564 Performance: 73.716 ns/day 0.326 hours/ns 4.266 steps/s 2024-05-07 21:26:36,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 161.49 200.38 17699 -17499 -17499 -0.00091434 -0.00076195 0.00044764 88797 2024-05-07 21:26:52,493 INFO [main.py:798]
{rank 0/64} MD step = 48600 step time: 00:00:00.144195 Performance: 73.721 ns/day 0.326 hours/ns 4.266 steps/s 2024-05-07 21:26:59,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48600 9720 159.71 -19.421 17504 -17523 -17523 -0.00099053 -0.0010667 0.00049527 88986 2024-05-07 21:27:15,505 INFO [main.py:798]
{rank 0/64} MD step = 48700 step time: 00:00:00.143325 Performance: 73.723 ns/day 0.326 hours/ns 4.266 steps/s 2024-05-07 21:27:23,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48700 9740 159 -224.42 17426 -17651 -17651 -0.00087624 -0.00051431 0.00029049 89136 2024-05-07 21:27:39,979 INFO [main.py:798]
{rank 0/64} MD step = 48800 step time: 00:00:00.156938 Performance: 73.717 ns/day 0.326 hours/ns 4.266 steps/s 2024-05-07 21:27:46,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48800 9760 157.87 -263.58 17302 -17566 -17566 -0.0010382 -0.00072385 0.0010667 89326 2024-05-07 21:28:03,088 INFO [main.py:798]
{rank 0/64} MD step = 48900 step time: 00:00:00.159177 Performance: 73.719 ns/day 0.326 hours/ns 4.266 steps/s 2024-05-07 21:28:09,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 48900 9780 158.98 -466.88 17425 -17892 -17892 -0.00052384 -0.00091434 0.00060956 89440 2024-05-07 21:28:25,302 INFO [main.py:798]
{rank 0/64} MD step = 49000 step time: 00:00:00.147663 Performance: 73.727 ns/day 0.326 hours/ns 4.267 steps/s 2024-05-07 21:28:38,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 9800 158.43 -302.65 17364 -17667 -17667 -0.00038097 -0.00051431 0.0007048 89674 2024-05-07 21:28:54,440 INFO [main.py:798]
{rank 0/64} MD step = 49100 step time: 00:00:00.165245 Performance: 73.690 ns/day 0.326 hours/ns 4.264 steps/s 2024-05-07 21:29:00,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49100 9820 160.13 -228.13 17550 -17779 -17779 -0.00095243 -0.00068575 0.00076195 89819 2024-05-07 21:29:16,065 INFO [main.py:798]
{rank 0/64} MD step = 49200 step time: 00:00:00.167677 Performance: 73.702 ns/day 0.326 hours/ns 4.265 steps/s 2024-05-07 21:29:22,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49200 9840 158.5 -349.68 17371 -17721 -17721 -0.00062384 -0.00068575 0.00080005 90008 2024-05-07 21:29:38,005 INFO [main.py:798]
{rank 0/64} MD step = 49300 step time: 00:00:00.161669 Performance: 73.711 ns/day 0.326 hours/ns 4.266 steps/s 2024-05-07 21:29:44,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49300 9860 159.45 -162.37 17476 -17639 -17639 -0.00075242 -0.00080957 0.00091434 90226 2024-05-07 21:30:00,405 INFO [main.py:798]
{rank 0/64} MD step = 49400 step time: 00:00:00.163646 Performance: 73.718 ns/day 0.326 hours/ns 4.266 steps/s 2024-05-07 21:30:06,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49400 9880 159.04 -471.11 17431 -17902 -17902 -0.00046669 -0.00087624 0.00053336 90353 2024-05-07 21:30:21,213 INFO [main.py:798]
{rank 0/64} MD step = 49500 step time: 00:00:00.153843 Performance: 73.735 ns/day 0.325 hours/ns 4.267 steps/s 2024-05-07 21:30:25,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 158.14 -419.47 17333 -17752 -17752 -0.00041907 -0.00060956 0.00060956 90572 2024-05-07 21:30:42,376 INFO [main.py:798]
{rank 0/64} MD step = 49600 step time: 00:00:00.157122 Performance: 73.749 ns/day 0.325 hours/ns 4.268 steps/s 2024-05-07 21:30:49,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49600 9920 160.1 -236.52 17547 -17784 -17784 -0.00072385 -0.00085719 0.00096196 90741 2024-05-07 21:31:05,185 INFO [main.py:798]
{rank 0/64} MD step = 49700 step time: 00:00:00.161181 Performance: 73.753 ns/day 0.325 hours/ns 4.268 steps/s 2024-05-07 21:31:10,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49700 9940 159.82 -127.81 17516 -17644 -17644 -0.00082862 -0.00017144 0.0007048 90929 2024-05-07 21:31:26,335 INFO [main.py:798]
{rank 0/64} MD step = 49800 step time: 00:00:00.195090 Performance: 73.768 ns/day 0.325 hours/ns 4.269 steps/s 2024-05-07 21:31:31,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49800 9960 161.24 -50.11 17672 -17722 -17722 -0.00080005 -0.00060956 0.00064766 91110 2024-05-07 21:31:47,522 INFO [main.py:798]
{rank 0/64} MD step = 49900 step time: 00:00:00.161283 Performance: 73.782 ns/day 0.325 hours/ns 4.270 steps/s 2024-05-07 21:31:52,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49900 9980 160.1 -395.54 17547 -17942 -17942 -0.00076195 -0.00049527 0.00084767 91270 2024-05-07 21:32:08,274 INFO [main.py:798]
{rank 0/64} MD step = 50000 step time: 00:00:00.161265 Performance: 73.798 ns/day 0.325 hours/ns 4.271 steps/s 2024-05-07 21:32:16,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 10000 159.52 -293.97 17483 -17777 -17777 -0.00081909 -0.00057146 0.00064766 91497 2024-05-07 21:32:33,508 INFO [main.py:798]
{rank 0/64} MD step = 50100 step time: 00:00:00.156771 Performance: 73.787 ns/day 0.325 hours/ns 4.270 steps/s 2024-05-07 21:32:41,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50100 10020 160.56 -191.44 17598 -17789 -17789 -0.00072385 -0.00049527 0.00038097 91656 2024-05-07 21:32:57,076 INFO [main.py:798]
{rank 0/64} MD step = 50200 step time: 00:00:00.154068 Performance: 73.786 ns/day 0.325 hours/ns 4.270 steps/s 2024-05-07 21:33:04,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50200 10040 160.22 -292.81 17560 -17853 -17853 -0.00041907 -0.00076195 0.0007429 91818 2024-05-07 21:33:20,877 INFO [main.py:798]
{rank 0/64} MD step = 50300 step time: 00:00:00.154822 Performance: 73.784 ns/day 0.325 hours/ns 4.270 steps/s 2024-05-07 21:33:27,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50300 10060 161.69 -5.0624 17721 -17726 -17726 -0.00095243 -0.00062861 0.00068575 92020 2024-05-07 21:33:43,396 INFO [main.py:798]
{rank 0/64} MD step = 50400 step time: 00:00:00.158254 Performance: 73.789 ns/day 0.325 hours/ns 4.270 steps/s 2024-05-07 21:33:49,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50400 10080 160.97 -188.82 17642 -17831 -17831 -0.00060956 -0.00064766 0.00041907 92213 2024-05-07 21:34:04,733 INFO [main.py:798]
{rank 0/64} MD step = 50500 step time: 00:00:00.160340 Performance: 73.802 ns/day 0.325 hours/ns 4.271 steps/s 2024-05-07 21:34:09,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 159.26 -489.55 17456 -17945 -17945 -0.00072385 -0.00041431 0.00030478 92336 2024-05-07 21:34:25,931 INFO [main.py:798]
{rank 0/64} MD step = 50600 step time: 00:00:00.160529 Performance: 73.816 ns/day 0.325 hours/ns 4.272 steps/s 2024-05-07 21:34:31,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 10120 161.25 160.03 17673 -17513 -17513 -0.00038097 -0.00083814 0.00051431 92529 2024-05-07 21:34:46,848 INFO [main.py:798]
{rank 0/64} MD step = 50700 step time: 00:00:00.147480 Performance: 73.832 ns/day 0.325 hours/ns 4.273 steps/s 2024-05-07 21:35:02,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50700 10140 159.51 -215.99 17482 -17698 -17698 -0.00047622 -0.00041907 0.00053336 92700 2024-05-07 21:35:18,421 INFO [main.py:798]
{rank 0/64} MD step = 50800 step time: 00:00:00.160413 Performance: 73.781 ns/day 0.325 hours/ns 4.270 steps/s 2024-05-07 21:35:23,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50800 10160 159.5 -283.44 17481 -17765 -17765 -0.00022858 -0.00099053 0.00038097 92899 2024-05-07 21:35:39,021 INFO [main.py:798]
{rank 0/64} MD step = 50900 step time: 00:00:00.155823 Performance: 73.798 ns/day 0.325 hours/ns 4.271 steps/s 2024-05-07 21:35:43,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 50900 10180 160.79 205.06 17623 -17418 -17418 -0.0006667 -0.0007048 0.0004905 93061 2024-05-07 21:35:59,943 INFO [main.py:798]
{rank 0/64} MD step = 51000 step time: 00:00:00.161984 Performance: 73.814 ns/day 0.325 hours/ns 4.272 steps/s 2024-05-07 21:36:06,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 160.91 148.02 17636 -17488 -17488 -0.00022858 -0.00083814 0.00060956 93212 2024-05-07 21:36:22,893 INFO [main.py:798]
{rank 0/64} MD step = 51100 step time: 00:00:00.159286 Performance: 73.817 ns/day 0.325 hours/ns 4.272 steps/s 2024-05-07 21:36:28,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51100 10220 161.92 90.71 17746 -17656 -17656 -0.00057146 -0.00076195 0.00068575 93373 2024-05-07 21:36:44,288 INFO [main.py:798]
{rank 0/64} MD step = 51200 step time: 00:00:00.160824 Performance: 73.829 ns/day 0.325 hours/ns 4.273 steps/s 2024-05-07 21:36:50,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51200 10240 158.42 -424.48 17363 -17787 -17787 -0.00060956 -0.00053336 0.00081909 93539 2024-05-07 21:37:05,415 INFO [main.py:798]
{rank 0/64} MD step = 51300 step time: 00:00:00.147140 Performance: 73.843 ns/day 0.325 hours/ns 4.273 steps/s 2024-05-07 21:37:13,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51300 10260 158.81 -242.43 17405 -17648 -17648 -0.00055241 -0.00047622 0.00060956 93702 2024-05-07 21:37:29,098 INFO [main.py:798]
{rank 0/64} MD step = 51400 step time: 00:00:00.181048 Performance: 73.841 ns/day 0.325 hours/ns 4.273 steps/s 2024-05-07 21:37:34,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51400 10280 159.61 -84.413 17493 -17578 -17578 -0.00062861 -0.00067623 0.00060956 93857 2024-05-07 21:37:50,674 INFO [main.py:798]
{rank 0/64} MD step = 51500 step time: 00:00:00.141945 Performance: 73.853 ns/day 0.325 hours/ns 4.274 steps/s 2024-05-07 21:37:55,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 157.62 -446.99 17276 -17723 -17723 -0.0010001 -0.00060956 0.00064766 93960 2024-05-07 21:38:11,796 INFO [main.py:798]
{rank 0/64} MD step = 51600 step time: 00:00:00.164689 Performance: 73.866 ns/day 0.325 hours/ns 4.275 steps/s 2024-05-07 21:38:17,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 10320 161.56 121.83 17707 -17586 -17586 -0.0004286 -0.00047622 0.000781 94183 2024-05-07 21:38:33,708 INFO [main.py:798]
{rank 0/64} MD step = 51700 step time: 00:00:00.152917 Performance: 73.875 ns/day 0.325 hours/ns 4.275 steps/s 2024-05-07 21:38:39,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51700 10340 158.87 -230.11 17412 -17642 -17642 -0.00062861 -0.00053336 0.00057146 94316 2024-05-07 21:38:54,965 INFO [main.py:798]
{rank 0/64} MD step = 51800 step time: 00:00:00.140000 Performance: 73.889 ns/day 0.325 hours/ns 4.276 steps/s 2024-05-07 21:39:04,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51800 10360 160.7 -17.522 17613 -17631 -17631 -0.00045717 -0.00068575 0.00041907 94497 2024-05-07 21:39:21,572 INFO [main.py:798]
{rank 0/64} MD step = 51900 step time: 00:00:00.159127 Performance: 73.869 ns/day 0.325 hours/ns 4.275 steps/s 2024-05-07 21:39:26,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 10380 159.61 -292.82 17493 -17786 -17786 -0.00057146 -0.00077147 0.00055241 94645 2024-05-07 21:39:42,888 INFO [main.py:798]
{rank 0/64} MD step = 52000 step time: 00:00:00.160508 Performance: 73.882 ns/day 0.325 hours/ns 4.276 steps/s 2024-05-07 21:39:49,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 158.79 -421.57 17403 -17825 -17825 -0.00097148 -0.00095243 0.0010667 94836 2024-05-07 21:40:05,793 INFO [main.py:798]
{rank 0/64} MD step = 52100 step time: 00:00:00.159910 Performance: 73.884 ns/day 0.325 hours/ns 4.276 steps/s 2024-05-07 21:40:12,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52100 10420 159.74 -177.91 17508 -17686 -17686 -0.00071433 -0.00045717 0.00057146 95042 2024-05-07 21:40:28,710 INFO [main.py:798]
{rank 0/64} MD step = 52200 step time: 00:00:00.161013 Performance: 73.887 ns/day 0.325 hours/ns 4.276 steps/s 2024-05-07 21:40:33,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52200 10440 161.7 62.26 17722 -17660 -17660 -0.00087624 -0.00051431 0.00076195 95272 2024-05-07 21:40:49,812 INFO [main.py:798]
{rank 0/64} MD step = 52300 step time: 00:00:00.162890 Performance: 73.901 ns/day 0.325 hours/ns 4.277 steps/s 2024-05-07 21:40:55,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 10460 160.25 -31.167 17564 -17595 -17595 -0.00043812 -0.00068575 0.000781 95432 2024-05-07 21:41:10,807 INFO [main.py:798]
{rank 0/64} MD step = 52400 step time: 00:00:00.157891 Performance: 73.916 ns/day 0.325 hours/ns 4.278 steps/s 2024-05-07 21:41:17,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52400 10480 158.85 -291.09 17410 -17701 -17701 -0.00099053 -0.00068575 0.00053336 95627 2024-05-07 21:41:32,547 INFO [main.py:798]
{rank 0/64} MD step = 52500 step time: 00:00:00.149811 Performance: 73.925 ns/day 0.325 hours/ns 4.278 steps/s 2024-05-07 21:41:44,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 159.55 -122.8 17487 -17610 -17610 -0.00053336 -0.00040002 0.0010858 95851 2024-05-07 21:41:59,730 INFO [main.py:798]
{rank 0/64} MD step = 52600 step time: 00:00:00.152780 Performance: 73.902 ns/day 0.325 hours/ns 4.277 steps/s 2024-05-07 21:42:10,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52600 10520 160.95 -138.95 17640 -17779 -17779 -0.00053336 -0.00041907 0.00076195 96011 2024-05-07 21:42:26,126 INFO [main.py:798]
{rank 0/64} MD step = 52700 step time: 00:00:00.161479 Performance: 73.884 ns/day 0.325 hours/ns 4.276 steps/s 2024-05-07 21:42:32,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 10540 158.43 -300.96 17364 -17665 -17665 -0.00053336 -0.00053336 0.00079052 96207 2024-05-07 21:42:47,874 INFO [main.py:798]
{rank 0/64} MD step = 52800 step time: 00:00:00.164624 Performance: 73.894 ns/day 0.325 hours/ns 4.276 steps/s 2024-05-07 21:42:54,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52800 10560 158.07 -349.18 17325 -17674 -17674 -0.00030478 -0.0010001 0.00093339 96315 2024-05-07 21:43:10,341 INFO [main.py:798]
{rank 0/64} MD step = 52900 step time: 00:00:00.170842 Performance: 73.900 ns/day 0.325 hours/ns 4.277 steps/s 2024-05-07 21:43:18,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52900 10580 162.06 126.47 17762 -17636 -17636 -0.00045717 -0.0006667 0.00080005 96498 2024-05-07 21:43:34,060 INFO [main.py:798]
{rank 0/64} MD step = 53000 step time: 00:00:00.172827 Performance: 73.898 ns/day 0.325 hours/ns 4.276 steps/s 2024-05-07 21:43:41,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 159.45 -41.637 17476 -17518 -17518 -0.00076195 -0.00076195 5.7146e-05 96694 2024-05-07 21:43:57,028 INFO [main.py:798]
{rank 0/64} MD step = 53100 step time: 00:00:00.171378 Performance: 73.900 ns/day 0.325 hours/ns 4.277 steps/s 2024-05-07 21:44:05,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53100 10620 160.29 -51.98 17568 -17620 -17620 -0.0007429 -0.00078576 0.00081909 96902 2024-05-07 21:44:20,403 INFO [main.py:798]
{rank 0/64} MD step = 53200 step time: 00:00:00.173667 Performance: 73.900 ns/day 0.325 hours/ns 4.277 steps/s 2024-05-07 21:44:27,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53200 10640 159.76 -404.07 17510 -17914 -17914 -0.00041907 -0.00057146 0.00026668 97031 2024-05-07 21:44:42,256 INFO [main.py:798]
{rank 0/64} MD step = 53300 step time: 00:00:00.162758 Performance: 73.909 ns/day 0.325 hours/ns 4.277 steps/s 2024-05-07 21:44:49,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 10660 162.6 -29.609 17821 -17850 -17850 -0.00043812 -0.00055241 0.00041907 97186 2024-05-07 21:45:05,781 INFO [main.py:798]
{rank 0/64} MD step = 53400 step time: 00:00:00.161501 Performance: 73.908 ns/day 0.325 hours/ns 4.277 steps/s 2024-05-07 21:45:10,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53400 10680 160.13 -174.02 17551 -17725 -17725 -0.00062861 -0.00053336 0.00072385 97365 2024-05-07 21:45:27,105 INFO [main.py:798]
{rank 0/64} MD step = 53500 step time: 00:00:00.165078 Performance: 73.921 ns/day 0.325 hours/ns 4.278 steps/s 2024-05-07 21:45:32,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 10700 161.45 -32.482 17695 -17728 -17728 -0.00091434 -0.00083814 0.0011429 97559 2024-05-07 21:45:48,102 INFO [main.py:798]
{rank 0/64} MD step = 53600 step time: 00:00:00.157872 Performance: 73.935 ns/day 0.325 hours/ns 4.279 steps/s 2024-05-07 21:45:51,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53600 10720 159.36 -223.73 17467 -17690 -17690 -0.00057146 -0.00049527 0.00050479 97783 2024-05-07 21:46:09,033 INFO [main.py:798]
{rank 0/64} MD step = 53700 step time: 00:00:00.162049 Performance: 73.949 ns/day 0.325 hours/ns 4.279 steps/s 2024-05-07 21:46:14,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53700 10740 157.9 -446.74 17306 -17753 -17753 -0.0006667 -0.00099053 0.00057146 97955 2024-05-07 21:46:29,815 INFO [main.py:798]
{rank 0/64} MD step = 53800 step time: 00:00:00.149754 Performance: 73.964 ns/day 0.324 hours/ns 4.280 steps/s 2024-05-07 21:46:34,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53800 10760 161.18 -132.15 17666 -17798 -17798 -0.00076195 -0.00053336 0.00099053 98134 2024-05-07 21:46:50,225 INFO [main.py:798]
{rank 0/64} MD step = 53900 step time: 00:00:00.148580 Performance: 73.982 ns/day 0.324 hours/ns 4.281 steps/s 2024-05-07 21:46:56,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53900 10780 158.01 -452.25 17318 -17770 -17770 -0.00067623 -0.00034288 0.00049527 98335 2024-05-07 21:47:12,632 INFO [main.py:798]
{rank 0/64} MD step = 54000 step time: 00:00:00.152020 Performance: 73.987 ns/day 0.324 hours/ns 4.282 steps/s 2024-05-07 21:47:18,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 160.59 -129.75 17601 -17731 -17731 -0.00060956 -0.00060956 0.00072385 98486 2024-05-07 21:47:34,549 INFO [main.py:798]
{rank 0/64} MD step = 54100 step time: 00:00:00.145237 Performance: 73.996 ns/day 0.324 hours/ns 4.282 steps/s 2024-05-07 21:47:40,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54100 10820 158.94 -330.65 17420 -17751 -17751 -0.00069528 -0.00055241 0.00041907 98744 2024-05-07 21:47:56,759 INFO [main.py:798]
{rank 0/64} MD step = 54200 step time: 00:00:00.159729 Performance: 74.002 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-07 21:48:02,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54200 10840 158.61 -354.75 17384 -17739 -17739 -0.00080005 -0.00041907 0.00045717 98896 2024-05-07 21:48:19,250 INFO [main.py:798]
{rank 0/64} MD step = 54300 step time: 00:00:00.160333 Performance: 74.007 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-07 21:48:26,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54300 10860 158.02 -274.4 17319 -17593 -17593 -0.00055241 -0.00076195 0.00072385 99093 2024-05-07 21:48:42,197 INFO [main.py:798]
{rank 0/64} MD step = 54400 step time: 00:00:00.163902 Performance: 74.010 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-07 21:48:47,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54400 10880 159.98 -121.63 17534 -17656 -17656 -0.00053336 -0.00091434 0.00071433 99305 2024-05-07 21:49:03,781 INFO [main.py:798]
{rank 0/64} MD step = 54500 step time: 00:00:00.162908 Performance: 74.020 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-07 21:49:08,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 158.96 -187.06 17422 -17609 -17609 -0.00064766 -0.00038097 0.00091434 99539 2024-05-07 21:49:24,788 INFO [main.py:798]
{rank 0/64} MD step = 54600 step time: 00:00:00.158801 Performance: 74.033 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-07 21:49:30,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54600 10920 159.33 -204.42 17463 -17668 -17668 -0.00045717 -0.00076195 0.00060956 99674 2024-05-07 21:49:46,841 INFO [main.py:798]
{rank 0/64} MD step = 54700 step time: 00:00:00.165601 Performance: 74.041 ns/day 0.324 hours/ns 4.285 steps/s 2024-05-07 21:49:52,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54700 10940 161.44 152.68 17694 -17542 -17542 -0.00068575 -0.00055241 0.00041907 99814 2024-05-07 21:50:08,291 INFO [main.py:798]
{rank 0/64} MD step = 54800 step time: 00:00:00.161685 Performance: 74.052 ns/day 0.324 hours/ns 4.285 steps/s 2024-05-07 21:50:14,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 10960 162.29 125.96 17787 -17661 -17661 -0.00087624 -0.00045717 0.00055241 1.0001e+05 2024-05-07 21:50:30,380 INFO [main.py:798]
{rank 0/64} MD step = 54900 step time: 00:00:00.158528 Performance: 74.059 ns/day 0.324 hours/ns 4.286 steps/s 2024-05-07 21:50:35,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54900 10980 159.4 -61.496 17470 -17532 -17532 -0.00049527 -0.00062861 0.00068575 1.0018e+05 2024-05-07 21:50:51,116 INFO [main.py:798]
{rank 0/64} MD step = 55000 step time: 00:00:00.154030 Performance: 74.074 ns/day 0.324 hours/ns 4.287 steps/s 2024-05-07 21:50:57,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 160.64 -4.5129 17607 -17611 -17611 -0.00041907 -0.00049527 0.00082862 1.0034e+05 2024-05-07 21:51:12,502 INFO [main.py:798]
{rank 0/64} MD step = 55100 step time: 00:00:00.154596 Performance: 74.085 ns/day 0.324 hours/ns 4.287 steps/s 2024-05-07 21:51:18,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55100 11020 159.67 -169.18 17500 -17669 -17669 -0.00049527 -0.00051431 0.00068575 1.0051e+05 2024-05-07 21:51:34,086 INFO [main.py:798]
{rank 0/64} MD step = 55200 step time: 00:00:00.165182 Performance: 74.095 ns/day 0.324 hours/ns 4.288 steps/s 2024-05-07 21:51:41,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55200 11040 161.41 106.71 17691 -17584 -17584 -0.00059051 -0.00068575 0.00080957 1.0065e+05 2024-05-07 21:51:56,974 INFO [main.py:798]
{rank 0/64} MD step = 55300 step time: 00:00:00.160009 Performance: 74.098 ns/day 0.324 hours/ns 4.288 steps/s 2024-05-07 21:52:04,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55300 11060 161.21 94.674 17669 -17575 -17575 -0.00034288 -0.00026668 0.00045717 1.0081e+05 2024-05-07 21:52:20,311 INFO [main.py:798]
{rank 0/64} MD step = 55400 step time: 00:00:00.160937 Performance: 74.098 ns/day 0.324 hours/ns 4.288 steps/s 2024-05-07 21:52:27,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 11080 159.74 -323.32 17508 -17831 -17831 -0.00099053 -0.00020954 0.00043812 1.0096e+05 2024-05-07 21:52:42,981 INFO [main.py:798]
{rank 0/64} MD step = 55500 step time: 00:00:00.160792 Performance: 74.101 ns/day 0.324 hours/ns 4.288 steps/s 2024-05-07 21:52:54,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 158.66 -292.05 17389 -17681 -17681 -0.00059051 -0.0009191 0.00094291 1.0111e+05 2024-05-07 21:53:09,461 INFO [main.py:798]
{rank 0/64} MD step = 55600 step time: 00:00:00.165047 Performance: 74.083 ns/day 0.324 hours/ns 4.287 steps/s 2024-05-07 21:53:16,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55600 11120 160.04 -140.1 17541 -17681 -17681 -0.00051431 -0.00092386 0.00085719 1.013e+05 2024-05-07 21:53:32,444 INFO [main.py:798]
{rank 0/64} MD step = 55700 step time: 00:00:00.160507 Performance: 74.085 ns/day 0.324 hours/ns 4.287 steps/s 2024-05-07 21:53:37,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55700 11140 161.74 94.576 17727 -17633 -17633 -0.00075242 -0.00060956 0.00068575 1.0141e+05 2024-05-07 21:53:52,901 INFO [main.py:798]
{rank 0/64} MD step = 55800 step time: 00:00:00.157113 Performance: 74.102 ns/day 0.324 hours/ns 4.288 steps/s 2024-05-07 21:53:58,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 11160 159.65 -28.787 17497 -17526 -17526 -0.00054289 -0.00034288 0.00080005 1.0166e+05 2024-05-07 21:54:14,867 INFO [main.py:798]
{rank 0/64} MD step = 55900 step time: 00:00:00.158768 Performance: 74.109 ns/day 0.324 hours/ns 4.289 steps/s 2024-05-07 21:54:21,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55900 11180 159.72 -257.77 17505 -17763 -17763 -0.00060956 -0.00080957 0.00041907 1.0176e+05 2024-05-07 21:54:37,955 INFO [main.py:798]
{rank 0/64} MD step = 56000 step time: 00:00:00.163579 Performance: 74.111 ns/day 0.324 hours/ns 4.289 steps/s 2024-05-07 21:54:44,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 159.97 -321.07 17533 -17854 -17854 -0.00068575 -0.00076195 0.00076195 1.0194e+05 2024-05-07 21:54:59,269 INFO [main.py:798]
{rank 0/64} MD step = 56100 step time: 00:00:00.147259 Performance: 74.122 ns/day 0.324 hours/ns 4.289 steps/s 2024-05-07 21:55:04,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 11220 161.02 -103.39 17648 -17751 -17751 -0.00053336 -0.00059051 0.00026668 1.021e+05 2024-05-07 21:55:20,417 INFO [main.py:798]
{rank 0/64} MD step = 56200 step time: 00:00:00.152162 Performance: 74.134 ns/day 0.324 hours/ns 4.290 steps/s 2024-05-07 21:55:26,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56200 11240 161.04 -22.985 17651 -17674 -17674 -0.00083814 -0.00062861 0.0006667 1.0228e+05 2024-05-07 21:55:41,935 INFO [main.py:798]
{rank 0/64} MD step = 56300 step time: 00:00:00.161482 Performance: 74.144 ns/day 0.324 hours/ns 4.291 steps/s 2024-05-07 21:55:46,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 11260 158.4 -351.33 17360 -17712 -17712 -0.00059051 -0.00060956 0.00045717 1.0241e+05 2024-05-07 21:56:02,479 INFO [main.py:798]
{rank 0/64} MD step = 56400 step time: 00:00:00.150746 Performance: 74.160 ns/day 0.324 hours/ns 4.292 steps/s 2024-05-07 21:56:09,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56400 11280 156.96 -408.46 17203 -17611 -17611 -0.00053336 -0.0006667 0.00080005 1.0257e+05 2024-05-07 21:56:25,358 INFO [main.py:798]
{rank 0/64} MD step = 56500 step time: 00:00:00.157956 Performance: 74.162 ns/day 0.324 hours/ns 4.292 steps/s 2024-05-07 21:56:31,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 159.71 -195.19 17504 -17699 -17699 -0.00068575 -0.00081909 0.00015239 1.0276e+05 2024-05-07 21:56:47,841 INFO [main.py:798]
{rank 0/64} MD step = 56600 step time: 00:00:00.160600 Performance: 74.167 ns/day 0.324 hours/ns 4.292 steps/s 2024-05-07 21:57:00,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56600 11320 158.35 -258.01 17355 -17613 -17613 -0.00041907 -0.00091434 0.00041907 1.0294e+05 2024-05-07 21:57:15,789 INFO [main.py:798]
{rank 0/64} MD step = 56700 step time: 00:00:00.159473 Performance: 74.141 ns/day 0.324 hours/ns 4.291 steps/s 2024-05-07 21:57:21,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56700 11340 161.56 134.78 17708 -17573 -17573 -0.00064766 -0.00083814 0.00068575 1.0313e+05 2024-05-07 21:57:37,201 INFO [main.py:798]
{rank 0/64} MD step = 56800 step time: 00:00:00.155012 Performance: 74.151 ns/day 0.324 hours/ns 4.291 steps/s 2024-05-07 21:57:44,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 11360 159.51 -249 17482 -17731 -17731 -0.00053336 -0.00060956 0.00083814 1.0329e+05 2024-05-07 21:58:00,291 INFO [main.py:798]
{rank 0/64} MD step = 56900 step time: 00:00:00.156202 Performance: 74.153 ns/day 0.324 hours/ns 4.291 steps/s 2024-05-07 21:58:06,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56900 11380 162.04 58.142 17760 -17701 -17701 -0.00072385 -0.00060956 0.00064766 1.0344e+05 2024-05-07 21:58:22,106 INFO [main.py:798]
{rank 0/64} MD step = 57000 step time: 00:00:00.166821 Performance: 74.161 ns/day 0.324 hours/ns 4.292 steps/s 2024-05-07 21:58:28,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 157.69 -432.89 17283 -17716 -17716 -0.00080005 -0.00080005 0.00060956 1.036e+05 2024-05-07 21:58:44,213 INFO [main.py:798]
{rank 0/64} MD step = 57100 step time: 00:00:00.154727 Performance: 74.168 ns/day 0.324 hours/ns 4.292 steps/s 2024-05-07 21:58:49,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57100 11420 158.78 -316.56 17403 -17719 -17719 -0.00060956 -0.0007048 0.00030478 1.0379e+05 2024-05-07 21:59:05,885 INFO [main.py:798]
{rank 0/64} MD step = 57200 step time: 00:00:00.151564 Performance: 74.177 ns/day 0.324 hours/ns 4.293 steps/s 2024-05-07 21:59:11,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57200 11440 159.77 -176.54 17511 -17688 -17688 -0.00067623 -0.00099053 0.00057146 1.0398e+05 2024-05-07 21:59:27,447 INFO [main.py:798]
{rank 0/64} MD step = 57300 step time: 00:00:00.157059 Performance: 74.186 ns/day 0.324 hours/ns 4.293 steps/s 2024-05-07 21:59:34,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57300 11460 160.92 -0.93309 17637 -17638 -17638 -0.0004286 -0.00083814 0.00028573 1.0415e+05 2024-05-07 21:59:48,943 INFO [main.py:798]
{rank 0/64} MD step = 57400 step time: 00:00:00.146729 Performance: 74.196 ns/day 0.323 hours/ns 4.294 steps/s 2024-05-07 21:59:55,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 11480 158.9 -398.1 17416 -17814 -17814 -0.00057146 -0.00068575 0.00099053 1.0435e+05 2024-05-07 22:00:13,715 INFO [main.py:798]
{rank 0/64} MD step = 57500 step time: 00:00:00.149579 Performance: 74.188 ns/day 0.324 hours/ns 4.293 steps/s 2024-05-07 22:00:24,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 11500 160.23 -190.81 17562 -17752 -17752 -0.0010286 -0.0010096 0.00053336 1.0451e+05 2024-05-07 22:00:40,437 INFO [main.py:798]
{rank 0/64} MD step = 57600 step time: 00:00:00.169271 Performance: 74.169 ns/day 0.324 hours/ns 4.292 steps/s 2024-05-07 22:00:47,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57600 11520 156.76 -596.9 17181 -17778 -17778 -0.00080005 -0.00064766 0.00053336 1.0466e+05 2024-05-07 22:01:03,210 INFO [main.py:798]
{rank 0/64} MD step = 57700 step time: 00:00:00.170349 Performance: 74.172 ns/day 0.324 hours/ns 4.292 steps/s 2024-05-07 22:01:09,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 11540 162.16 -52.063 17773 -17825 -17825 -0.00068575 -0.00085719 0.00053336 1.0487e+05 2024-05-07 22:01:24,887 INFO [main.py:798]
{rank 0/64} MD step = 57800 step time: 00:00:00.165473 Performance: 74.181 ns/day 0.324 hours/ns 4.293 steps/s 2024-05-07 22:01:32,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 11560 161.08 -39.09 17654 -17693 -17693 -0.00089529 -0.00087624 0.00060956 1.0511e+05 2024-05-07 22:01:48,895 INFO [main.py:798]
{rank 0/64} MD step = 57900 step time: 00:00:00.161572 Performance: 74.177 ns/day 0.324 hours/ns 4.293 steps/s 2024-05-07 22:01:55,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 11580 158.26 -513.86 17346 -17859 -17859 -0.00095243 -0.00077147 0.00085719 1.053e+05 2024-05-07 22:02:11,322 INFO [main.py:798]
{rank 0/64} MD step = 58000 step time: 00:00:00.174496 Performance: 74.182 ns/day 0.324 hours/ns 4.293 steps/s 2024-05-07 22:02:17,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 159.23 -433.72 17452 -17886 -17886 -0.00099053 -0.00045717 0.00047622 1.055e+05 2024-05-07 22:02:32,908 INFO [main.py:798]
{rank 0/64} MD step = 58100 step time: 00:00:00.167114 Performance: 74.191 ns/day 0.323 hours/ns 4.293 steps/s 2024-05-07 22:02:41,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 11620 159.55 -434.96 17486 -17921 -17921 -0.00087624 -0.00036193 0.00062861 1.0569e+05 2024-05-07 22:02:56,986 INFO [main.py:798]
{rank 0/64} MD step = 58200 step time: 00:00:00.161274 Performance: 74.187 ns/day 0.324 hours/ns 4.293 steps/s 2024-05-07 22:03:02,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 11640 162.11 7.7063 17768 -17760 -17760 -0.00064766 -0.00083814 0.00085719 1.0587e+05 2024-05-07 22:03:18,575 INFO [main.py:798]
{rank 0/64} MD step = 58300 step time: 00:00:00.155792 Performance: 74.196 ns/day 0.323 hours/ns 4.294 steps/s 2024-05-07 22:03:24,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 11660 158.48 -451.53 17370 -17822 -17822 -0.00041907 -0.00075242 0.00054289 1.0606e+05 2024-05-07 22:03:40,639 INFO [main.py:798]
{rank 0/64} MD step = 58400 step time: 00:00:00.159377 Performance: 74.203 ns/day 0.323 hours/ns 4.294 steps/s 2024-05-07 22:03:46,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58400 11680 160.05 43.846 17541 -17498 -17498 -0.00072385 -0.00085719 0.00049527 1.0627e+05 2024-05-07 22:04:02,433 INFO [main.py:798]
{rank 0/64} MD step = 58500 step time: 00:00:00.152636 Performance: 74.211 ns/day 0.323 hours/ns 4.295 steps/s 2024-05-07 22:04:08,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 161.44 255.13 17694 -17438 -17438 -0.00071433 -0.00045717 0.00060956 1.0642e+05 2024-05-07 22:04:23,128 INFO [main.py:798]
{rank 0/64} MD step = 58600 step time: 00:00:00.163634 Performance: 74.225 ns/day 0.323 hours/ns 4.295 steps/s 2024-05-07 22:04:29,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 11720 161.57 63.849 17709 -17645 -17645 -0.00038097 -0.00083814 0.00060956 1.0657e+05 2024-05-07 22:04:44,723 INFO [main.py:798]
{rank 0/64} MD step = 58700 step time: 00:00:00.155336 Performance: 74.234 ns/day 0.323 hours/ns 4.296 steps/s 2024-05-07 22:04:52,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 11740 159.54 -134.98 17486 -17621 -17621 -0.00053336 -0.00087624 0.00053336 1.0674e+05 2024-05-07 22:05:07,994 INFO [main.py:798]
{rank 0/64} MD step = 58800 step time: 00:00:00.156563 Performance: 74.234 ns/day 0.323 hours/ns 4.296 steps/s 2024-05-07 22:05:13,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58800 11760 159.75 -51.838 17509 -17561 -17561 -0.00038097 -0.00072385 0.00076195 1.0694e+05 2024-05-07 22:05:29,442 INFO [main.py:798]
{rank 0/64} MD step = 58900 step time: 00:00:00.161524 Performance: 74.244 ns/day 0.323 hours/ns 4.297 steps/s 2024-05-07 22:05:34,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58900 11780 158.13 -355.48 17332 -17687 -17687 -0.00080957 -0.00041907 0.00060956 1.0707e+05 2024-05-07 22:05:50,902 INFO [main.py:798]
{rank 0/64} MD step = 59000 step time: 00:00:00.167510 Performance: 74.254 ns/day 0.323 hours/ns 4.297 steps/s 2024-05-07 22:05:56,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 11800 158 -266.5 17317 -17583 -17583 -0.00088576 -0.00049527 0.00063813 1.0722e+05 2024-05-07 22:06:11,970 INFO [main.py:798]
{rank 0/64} MD step = 59100 step time: 00:00:00.175518 Performance: 74.266 ns/day 0.323 hours/ns 4.298 steps/s 2024-05-07 22:06:19,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59100 11820 160.13 -163.09 17550 -17713 -17713 -0.00080005 -0.00083814 0.00053336 1.0735e+05 2024-05-07 22:06:34,688 INFO [main.py:798]
{rank 0/64} MD step = 59200 step time: 00:00:00.163924 Performance: 74.269 ns/day 0.323 hours/ns 4.298 steps/s 2024-05-07 22:06:41,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59200 11840 160.36 161.91 17576 -17414 -17414 -0.00072385 -0.00085719 0.00091434 1.0755e+05 2024-05-07 22:06:57,646 INFO [main.py:798]
{rank 0/64} MD step = 59300 step time: 00:00:00.160998 Performance: 74.270 ns/day 0.323 hours/ns 4.298 steps/s 2024-05-07 22:07:01,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 11860 157.82 -385.39 17297 -17683 -17683 -0.00081909 -0.00079052 0.00043812 1.0772e+05 2024-05-07 22:07:19,296 INFO [main.py:798]
{rank 0/64} MD step = 59400 step time: 00:00:00.163222 Performance: 74.279 ns/day 0.323 hours/ns 4.299 steps/s 2024-05-07 22:07:25,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59400 11880 161.37 51.916 17687 -17635 -17635 -0.00053336 -0.00022858 0.00069528 1.0792e+05 2024-05-07 22:07:41,486 INFO [main.py:798]
{rank 0/64} MD step = 59500 step time: 00:00:00.168343 Performance: 74.285 ns/day 0.323 hours/ns 4.299 steps/s 2024-05-07 22:07:48,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 11900 160.38 -242 17578 -17820 -17820 -0.00068575 -0.00040002 0.00094291 1.0806e+05 2024-05-07 22:08:03,721 INFO [main.py:798]
{rank 0/64} MD step = 59600 step time: 00:00:00.162218 Performance: 74.290 ns/day 0.323 hours/ns 4.299 steps/s 2024-05-07 22:08:09,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 11920 162.74 62.022 17837 -17775 -17775 -0.00088576 -0.0004905 0.00083814 1.0824e+05 2024-05-07 22:08:25,142 INFO [main.py:798]
{rank 0/64} MD step = 59700 step time: 00:00:00.157586 Performance: 74.300 ns/day 0.323 hours/ns 4.300 steps/s 2024-05-07 22:08:31,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59700 11940 158.7 -492.85 17393 -17886 -17886 -0.00083814 -0.00072385 0.00047622 1.0842e+05 2024-05-07 22:08:46,455 INFO [main.py:798]
{rank 0/64} MD step = 59800 step time: 00:00:00.157715 Performance: 74.311 ns/day 0.323 hours/ns 4.300 steps/s 2024-05-07 22:08:52,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 11960 159.38 -290.06 17468 -17758 -17758 -0.00075242 -0.00034288 0.00057146 1.0858e+05 2024-05-07 22:09:08,259 INFO [main.py:798]
{rank 0/64} MD step = 59900 step time: 00:00:00.151128 Performance: 74.318 ns/day 0.323 hours/ns 4.301 steps/s 2024-05-07 22:09:16,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59900 11980 161.46 -186.27 17696 -17882 -17882 -0.00099053 -0.0007429 0.00055241 1.0874e+05 2024-05-07 22:09:31,761 INFO [main.py:798]
{rank 0/64} MD step = 60000 step time: 00:00:00.166214 Performance: 74.317 ns/day 0.323 hours/ns 4.301 steps/s 2024-05-07 22:09:37,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 158.46 -403.49 17367 -17771 -17771 -0.00060956 -0.00040002 0.00075242 1.0894e+05 2024-05-07 22:09:53,675 INFO [main.py:798]
{rank 0/64} MD step = 60100 step time: 00:00:00.169208 Performance: 74.324 ns/day 0.323 hours/ns 4.301 steps/s 2024-05-07 22:09:59,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60100 12020 160.25 -61.267 17564 -17625 -17625 -0.00041907 -0.00059051 0.00064766 1.0907e+05 2024-05-07 22:10:15,060 INFO [main.py:798]
{rank 0/64} MD step = 60200 step time: 00:00:00.155711 Performance: 74.334 ns/day 0.323 hours/ns 4.302 steps/s 2024-05-07 22:10:19,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 12040 161.88 151.4 17742 -17590 -17590 -0.00057146 -0.0006667 0.00059051 1.0931e+05 2024-05-07 22:10:35,689 INFO [main.py:798]
{rank 0/64} MD step = 60300 step time: 00:00:00.157206 Performance: 74.348 ns/day 0.323 hours/ns 4.303 steps/s 2024-05-07 22:10:41,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 12060 159.62 -327.85 17495 -17823 -17823 -0.00062861 -0.00053336 0.0010477 1.0948e+05 2024-05-07 22:10:57,387 INFO [main.py:798]
{rank 0/64} MD step = 60400 step time: 00:00:00.160233 Performance: 74.356 ns/day 0.323 hours/ns 4.303 steps/s 2024-05-07 22:11:03,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 12080 160.92 -58.287 17637 -17695 -17695 -0.00038097 -0.00032383 0.00057146 1.0968e+05 2024-05-07 22:11:19,555 INFO [main.py:798]
{rank 0/64} MD step = 60500 step time: 00:00:00.166923 Performance: 74.362 ns/day 0.323 hours/ns 4.303 steps/s 2024-05-07 22:11:23,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 156.8 -695.33 17186 -17881 -17881 -0.00040002 -0.00060956 0.00051431 1.0984e+05 2024-05-07 22:11:40,061 INFO [main.py:798]
{rank 0/64} MD step = 60600 step time: 00:00:00.151057 Performance: 74.376 ns/day 0.323 hours/ns 4.304 steps/s 2024-05-07 22:11:47,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60600 12120 159.17 -328.46 17446 -17774 -17774 -0.00032383 -0.00036193 0.00060956 1.1002e+05 2024-05-07 22:12:03,088 INFO [main.py:798]
{rank 0/64} MD step = 60700 step time: 00:00:00.142868 Performance: 74.377 ns/day 0.323 hours/ns 4.304 steps/s 2024-05-07 22:12:10,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60700 12140 160.6 -263 17602 -17865 -17865 -0.00068575 -0.00076195 0.00060956 1.102e+05 2024-05-07 22:12:26,674 INFO [main.py:798]
{rank 0/64} MD step = 60800 step time: 00:00:00.151539 Performance: 74.375 ns/day 0.323 hours/ns 4.304 steps/s 2024-05-07 22:12:31,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60800 12160 161.07 110.68 17654 -17543 -17543 -0.00087624 -0.00093339 0.00099053 1.1035e+05 2024-05-07 22:12:47,766 INFO [main.py:798]
{rank 0/64} MD step = 60900 step time: 00:00:00.147302 Performance: 74.387 ns/day 0.323 hours/ns 4.305 steps/s 2024-05-07 22:12:52,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 12180 158.87 -161.02 17412 -17573 -17573 -0.00083814 -0.00038097 0.00057146 1.1057e+05 2024-05-07 22:13:09,045 INFO [main.py:798]
{rank 0/64} MD step = 61000 step time: 00:00:00.147491 Performance: 74.397 ns/day 0.323 hours/ns 4.305 steps/s 2024-05-07 22:13:13,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 12200 158.74 -311.43 17398 -17710 -17710 -0.00072385 -0.00040955 0.00085719 1.1072e+05 2024-05-07 22:13:30,059 INFO [main.py:798]
{rank 0/64} MD step = 61100 step time: 00:00:00.160473 Performance: 74.408 ns/day 0.323 hours/ns 4.306 steps/s 2024-05-07 22:13:35,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61100 12220 159.82 -198.74 17517 -17715 -17715 -0.00083814 -0.00072385 0.00053336 1.1087e+05 2024-05-07 22:13:51,993 INFO [main.py:798]
{rank 0/64} MD step = 61200 step time: 00:00:00.161137 Performance: 74.415 ns/day 0.323 hours/ns 4.306 steps/s 2024-05-07 22:13:57,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61200 12240 162.09 6.7806 17766 -17759 -17759 -0.00049527 -0.00081909 0.00060956 1.1107e+05 2024-05-07 22:14:14,670 INFO [main.py:798]
{rank 0/64} MD step = 61300 step time: 00:00:00.164960 Performance: 74.418 ns/day 0.323 hours/ns 4.307 steps/s 2024-05-07 22:14:20,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 12260 159.25 -143.85 17454 -17598 -17598 -0.00091434 -0.00030478 0.00064766 1.1124e+05 2024-05-07 22:14:36,628 INFO [main.py:798]
{rank 0/64} MD step = 61400 step time: 00:00:00.167548 Performance: 74.425 ns/day 0.322 hours/ns 4.307 steps/s 2024-05-07 22:14:43,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61400 12280 159.61 -238.48 17493 -17732 -17732 -0.00064766 -0.00080005 0.00093339 1.1142e+05 2024-05-07 22:14:59,607 INFO [main.py:798]
{rank 0/64} MD step = 61500 step time: 00:00:00.156382 Performance: 74.426 ns/day 0.322 hours/ns 4.307 steps/s 2024-05-07 22:15:06,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 161.24 -224.82 17673 -17897 -17897 -0.00057146 -0.00083814 0.00053336 1.1159e+05 2024-05-07 22:15:22,808 INFO [main.py:798]
{rank 0/64} MD step = 61600 step time: 00:00:00.146107 Performance: 74.426 ns/day 0.322 hours/ns 4.307 steps/s 2024-05-07 22:15:29,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61600 12320 160.33 -161.97 17572 -17734 -17734 -0.00086672 -0.00045717 0.00068575 1.1173e+05 2024-05-07 22:15:44,616 INFO [main.py:798]
{rank 0/64} MD step = 61700 step time: 00:00:00.146852 Performance: 74.433 ns/day 0.322 hours/ns 4.307 steps/s 2024-05-07 22:15:52,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61700 12340 159.45 -36.258 17476 -17512 -17512 -0.0004286 -0.00068575 0.00068575 1.1202e+05 2024-05-07 22:16:08,757 INFO [main.py:798]
{rank 0/64} MD step = 61800 step time: 00:00:00.160583 Performance: 74.429 ns/day 0.322 hours/ns 4.307 steps/s 2024-05-07 22:16:17,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61800 12360 161.39 34.937 17688 -17653 -17653 -0.00072385 -0.00097148 0.00091434 1.1213e+05 2024-05-07 22:16:33,177 INFO [main.py:798]
{rank 0/64} MD step = 61900 step time: 00:00:00.158046 Performance: 74.422 ns/day 0.322 hours/ns 4.307 steps/s 2024-05-07 22:16:39,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 12380 159.13 -170.44 17441 -17611 -17611 -0.00041907 -0.00089529 0.00060956 1.1233e+05 2024-05-07 22:16:55,584 INFO [main.py:798]
{rank 0/64} MD step = 62000 step time: 00:00:00.157030 Performance: 74.426 ns/day 0.322 hours/ns 4.307 steps/s 2024-05-07 22:17:01,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 160.28 -350.48 17567 -17917 -17917 -0.00057146 -0.00059051 0.00097148 1.1249e+05 2024-05-07 22:17:17,952 INFO [main.py:798]
{rank 0/64} MD step = 62100 step time: 00:00:00.159411 Performance: 74.431 ns/day 0.322 hours/ns 4.307 steps/s 2024-05-07 22:17:23,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62100 12420 160.12 -204.77 17550 -17754 -17754 -0.00080005 -0.00059051 0.00076195 1.1266e+05 2024-05-07 22:17:39,388 INFO [main.py:798]
{rank 0/64} MD step = 62200 step time: 00:00:00.156862 Performance: 74.440 ns/day 0.322 hours/ns 4.308 steps/s 2024-05-07 22:17:44,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62200 12440 158.33 -540.54 17353 -17894 -17894 -0.00083814 -0.00053336 0.00055241 1.1286e+05 2024-05-07 22:17:59,760 INFO [main.py:798]
{rank 0/64} MD step = 62300 step time: 00:00:00.141647 Performance: 74.455 ns/day 0.322 hours/ns 4.309 steps/s 2024-05-07 22:18:04,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62300 12460 158.34 -326.83 17354 -17681 -17681 -0.00068575 -0.00055241 0.00028573 1.1306e+05 2024-05-07 22:18:20,860 INFO [main.py:798]
{rank 0/64} MD step = 62400 step time: 00:00:00.155824 Performance: 74.466 ns/day 0.322 hours/ns 4.309 steps/s 2024-05-07 22:18:26,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62400 12480 159.44 -377.04 17475 -17852 -17852 -0.00068575 -0.00095243 0.00043812 1.1321e+05 2024-05-07 22:18:41,961 INFO [main.py:798]
{rank 0/64} MD step = 62500 step time: 00:00:00.138999 Performance: 74.476 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-07 22:18:47,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 12500 159.11 -402.72 17439 -17841 -17841 -0.00053336 -0.00062861 0.00072385 1.1342e+05 2024-05-07 22:19:02,734 INFO [main.py:798]
{rank 0/64} MD step = 62600 step time: 00:00:00.156144 Performance: 74.489 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 22:19:07,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62600 12520 159.8 -92.782 17514 -17607 -17607 -0.0006667 -0.00049527 0.00040955 1.1361e+05 2024-05-07 22:19:23,503 INFO [main.py:798]
{rank 0/64} MD step = 62700 step time: 00:00:00.169640 Performance: 74.501 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 22:19:28,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62700 12540 157.92 -342.57 17308 -17650 -17650 -0.00083814 -0.00087624 0.00041907 1.1374e+05 2024-05-07 22:19:43,823 INFO [main.py:798]
{rank 0/64} MD step = 62800 step time: 00:00:00.159744 Performance: 74.516 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 22:19:50,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62800 12560 159.1 -294.62 17437 -17732 -17732 -0.00058099 -0.0007429 0.00083814 1.1391e+05 2024-05-07 22:20:06,355 INFO [main.py:798]
{rank 0/64} MD step = 62900 step time: 00:00:00.191727 Performance: 74.519 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 22:20:12,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 12580 161.45 -24.051 17695 -17719 -17719 -0.00083814 -0.00051431 0.00068575 1.1414e+05 2024-05-07 22:20:29,262 INFO [main.py:798]
{rank 0/64} MD step = 63000 step time: 00:00:00.158734 Performance: 74.521 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 22:20:33,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 12600 158.91 -304.37 17416 -17721 -17721 -0.00034288 -0.00053336 0.00080005 1.1423e+05 2024-05-07 22:20:49,408 INFO [main.py:798]
{rank 0/64} MD step = 63100 step time: 00:00:00.168906 Performance: 74.536 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 22:20:56,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 12620 159.87 -477.69 17522 -18000 -18000 -0.00051431 -0.00058099 0.00072385 1.1439e+05 2024-05-07 22:21:12,514 INFO [main.py:798]
{rank 0/64} MD step = 63200 step time: 00:00:00.162100 Performance: 74.537 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 22:21:18,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 12640 161.35 19.28 17684 -17664 -17664 -0.00072385 -0.00076195 0.00076195 1.1462e+05 2024-05-07 22:21:34,582 INFO [main.py:798]
{rank 0/64} MD step = 63300 step time: 00:00:00.164451 Performance: 74.542 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 22:21:40,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63300 12660 161.39 88.009 17689 -17601 -17601 -0.00083814 -0.00050955 0.00015239 1.148e+05 2024-05-07 22:21:56,017 INFO [main.py:798]
{rank 0/64} MD step = 63400 step time: 00:00:00.163803 Performance: 74.551 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 22:22:02,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63400 12680 158.67 -209.82 17391 -17600 -17600 -0.00045717 -0.00076195 -0.00053336 1.15e+05 2024-05-07 22:22:17,904 INFO [main.py:798]
{rank 0/64} MD step = 63500 step time: 00:00:00.166248 Performance: 74.558 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 22:22:24,138 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 12700 160.01 27.236 17537 -17510 -17510 -0.00099053 -0.00045717 0.00064766 1.152e+05 2024-05-07 22:22:38,681 INFO [main.py:798]
{rank 0/64} MD step = 63600 step time: 00:00:00.162664 Performance: 74.570 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 22:22:45,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63600 12720 162.29 179.91 17788 -17608 -17608 -0.00051431 -0.00045717 -0.00017144 1.1533e+05 2024-05-07 22:23:00,962 INFO [main.py:798]
{rank 0/64} MD step = 63700 step time: 00:00:00.158002 Performance: 74.574 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 22:23:13,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63700 12740 160.85 -102.74 17630 -17732 -17732 -0.00050479 -0.00064766 0.00049527 1.1554e+05 2024-05-07 22:23:29,591 INFO [main.py:798]
{rank 0/64} MD step = 63800 step time: 00:00:00.171818 Performance: 74.547 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 22:23:35,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63800 12760 157.66 -398.45 17280 -17678 -17678 -0.00072385 -0.00057146 0.00053336 1.1571e+05 2024-05-07 22:23:50,327 INFO [main.py:798]
{rank 0/64} MD step = 63900 step time: 00:00:00.164671 Performance: 74.559 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 22:23:57,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 63900 12780 158.49 -536.27 17371 -17907 -17907 -0.00083814 -0.00068575 0.00093339 1.1588e+05 2024-05-07 22:24:12,513 INFO [main.py:798]
{rank 0/64} MD step = 64000 step time: 00:00:00.168009 Performance: 74.564 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 22:24:19,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 12800 157.91 -404.5 17307 -17711 -17711 -0.00038097 -0.00068575 0.00057146 1.1616e+05 2024-05-07 22:24:34,070 INFO [main.py:798]
{rank 0/64} MD step = 64100 step time: 00:00:00.163050 Performance: 74.572 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 22:24:39,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 12820 161.44 -11.34 17694 -17705 -17705 -0.00087624 -0.00034288 0.00054765 1.1632e+05 2024-05-07 22:24:55,713 INFO [main.py:798]
{rank 0/64} MD step = 64200 step time: 00:00:00.161813 Performance: 74.580 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 22:25:00,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 12840 156.11 -601.37 17110 -17711 -17711 -0.0006667 -0.00053336 0.00055241 1.1653e+05 2024-05-07 22:25:16,696 INFO [main.py:798]
{rank 0/64} MD step = 64300 step time: 00:00:00.156677 Performance: 74.591 ns/day 0.322 hours/ns 4.317 steps/s 2024-05-07 22:25:22,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64300 12860 161.24 -101.5 17672 -17774 -17774 -0.00068575 -0.00030478 0.00014287 1.1674e+05 2024-05-07 22:25:38,606 INFO [main.py:798]
{rank 0/64} MD step = 64400 step time: 00:00:00.152065 Performance: 74.597 ns/day 0.322 hours/ns 4.317 steps/s 2024-05-07 22:25:43,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64400 12880 161.25 -36.177 17673 -17709 -17709 -0.00049527 -0.00068575 0.00053336 1.1688e+05 2024-05-07 22:26:00,134 INFO [main.py:798]
{rank 0/64} MD step = 64500 step time: 00:00:00.153379 Performance: 74.605 ns/day 0.322 hours/ns 4.317 steps/s 2024-05-07 22:26:05,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 159.52 -210.9 17483 -17694 -17694 -0.00049527 -0.00083814 0.00045717 1.1707e+05 2024-05-07 22:26:21,719 INFO [main.py:798]
{rank 0/64} MD step = 64600 step time: 00:00:00.151029 Performance: 74.613 ns/day 0.322 hours/ns 4.318 steps/s 2024-05-07 22:26:27,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64600 12920 158.68 -345.23 17392 -17737 -17737 -0.00022858 -0.00022858 0.0007429 1.1729e+05 2024-05-07 22:26:44,236 INFO [main.py:798]
{rank 0/64} MD step = 64700 step time: 00:00:00.160044 Performance: 74.616 ns/day 0.322 hours/ns 4.318 steps/s 2024-05-07 22:26:50,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64700 12940 158.64 -78.068 17387 -17465 -17465 -0.00099053 -0.00083814 0.00049527 1.1753e+05 2024-05-07 22:27:06,165 INFO [main.py:798]
{rank 0/64} MD step = 64800 step time: 00:00:00.161634 Performance: 74.622 ns/day 0.322 hours/ns 4.318 steps/s 2024-05-07 22:27:12,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64800 12960 160.87 -144.73 17631 -17776 -17776 -0.00068575 -0.00088576 0.00059051 1.1765e+05 2024-05-07 22:27:28,474 INFO [main.py:798]
{rank 0/64} MD step = 64900 step time: 00:00:00.161291 Performance: 74.627 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 22:27:34,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64900 12980 160.73 -81.476 17616 -17698 -17698 -0.00080005 -0.00064766 0.00056194 1.1783e+05 2024-05-07 22:27:50,286 INFO [main.py:798]
{rank 0/64} MD step = 65000 step time: 00:00:00.147198 Performance: 74.633 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 22:27:56,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 159.92 17.143 17528 -17511 -17511 -0.00076195 -0.00043812 0.00053336 1.1802e+05 2024-05-07 22:28:12,988 INFO [main.py:798]
{rank 0/64} MD step = 65100 step time: 00:00:00.159894 Performance: 74.636 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 22:28:18,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65100 13020 161.33 118.95 17682 -17563 -17563 -0.00041907 -0.00076195 0.0010096 1.1818e+05 2024-05-07 22:28:34,126 INFO [main.py:798]
{rank 0/64} MD step = 65200 step time: 00:00:00.158315 Performance: 74.646 ns/day 0.322 hours/ns 4.320 steps/s 2024-05-07 22:28:40,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 13040 157.6 -197.84 17273 -17471 -17471 -0.00045717 -0.00053336 0.00053336 1.1839e+05 2024-05-07 22:28:56,902 INFO [main.py:798]
{rank 0/64} MD step = 65300 step time: 00:00:00.159711 Performance: 74.647 ns/day 0.322 hours/ns 4.320 steps/s 2024-05-07 22:29:02,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 13060 160.29 -130.28 17568 -17698 -17698 -0.00080005 -0.00079052 0.00083814 1.1857e+05 2024-05-07 22:29:17,856 INFO [main.py:798]
{rank 0/64} MD step = 65400 step time: 00:00:00.154514 Performance: 74.658 ns/day 0.321 hours/ns 4.320 steps/s 2024-05-07 22:29:23,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 13080 160.08 -143.89 17545 -17689 -17689 -0.00064766 -0.00053336 0.00095243 1.1874e+05 2024-05-07 22:29:39,964 INFO [main.py:798]
{rank 0/64} MD step = 65500 step time: 00:00:00.157775 Performance: 74.663 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:29:45,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 161.55 21.025 17706 -17685 -17685 -0.00081909 -0.00049527 0.00060956 1.1887e+05 2024-05-07 22:30:01,824 INFO [main.py:798]
{rank 0/64} MD step = 65600 step time: 00:00:00.162645 Performance: 74.670 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:30:07,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65600 13120 159.32 -200.01 17461 -17661 -17661 -0.0005286 -0.00064766 0.00099053 1.1905e+05 2024-05-07 22:30:23,435 INFO [main.py:798]
{rank 0/64} MD step = 65700 step time: 00:00:00.154488 Performance: 74.677 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:30:32,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65700 13140 160.02 -111.33 17539 -17650 -17650 -0.00080005 -0.00030478 0.00052384 1.1924e+05 2024-05-07 22:30:49,170 INFO [main.py:798]
{rank 0/64} MD step = 65800 step time: 00:00:00.158782 Performance: 74.664 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:30:57,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65800 13160 160.06 -51.033 17542 -17593 -17593 -0.00072385 -0.000781 0.00080005 1.1943e+05 2024-05-07 22:31:13,660 INFO [main.py:798]
{rank 0/64} MD step = 65900 step time: 00:00:00.168006 Performance: 74.658 ns/day 0.321 hours/ns 4.320 steps/s 2024-05-07 22:31:20,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 13180 159.29 -299.97 17459 -17759 -17759 -0.0007048 -0.00076195 0.00019049 1.1958e+05 2024-05-07 22:31:36,320 INFO [main.py:798]
{rank 0/64} MD step = 66000 step time: 00:00:00.211988 Performance: 74.660 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:31:40,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 159.03 -371.1 17430 -17801 -17801 -0.0010858 -0.00068575 0.00026668 1.1976e+05 2024-05-07 22:31:57,463 INFO [main.py:798]
{rank 0/64} MD step = 66100 step time: 00:00:00.151377 Performance: 74.670 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:32:03,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66100 13220 158.82 -214.75 17407 -17622 -17622 -0.0007429 -0.00080005 0.00053336 1.1996e+05 2024-05-07 22:32:20,024 INFO [main.py:798]
{rank 0/64} MD step = 66200 step time: 00:00:00.162585 Performance: 74.673 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:32:26,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 13240 161.94 -48.389 17749 -17798 -17798 -0.00081909 -0.00085719 0.00030478 1.2014e+05 2024-05-07 22:32:42,602 INFO [main.py:798]
{rank 0/64} MD step = 66300 step time: 00:00:00.161974 Performance: 74.676 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:32:48,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66300 13260 160.94 -72.907 17639 -17712 -17712 -0.00088576 -0.00030478 0.00047622 1.2036e+05 2024-05-07 22:33:04,271 INFO [main.py:798]
{rank 0/64} MD step = 66400 step time: 00:00:00.163461 Performance: 74.683 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:33:12,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66400 13280 159.4 -335.05 17470 -17805 -17805 -0.00030478 -0.00087624 0.00085719 1.2047e+05 2024-05-07 22:33:27,218 INFO [main.py:798]
{rank 0/64} MD step = 66500 step time: 00:00:00.157921 Performance: 74.684 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:33:33,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 160.18 -73.288 17556 -17629 -17629 -0.00076671 -0.00076195 0.00060956 1.207e+05 2024-05-07 22:33:49,070 INFO [main.py:798]
{rank 0/64} MD step = 66600 step time: 00:00:00.157723 Performance: 74.690 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:33:55,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66600 13320 158.04 -336.71 17321 -17658 -17658 -0.00068575 -0.00057146 0.00081909 1.2089e+05 2024-05-07 22:34:11,170 INFO [main.py:798]
{rank 0/64} MD step = 66700 step time: 00:00:00.155852 Performance: 74.695 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:34:16,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66700 13340 158.88 -283.88 17413 -17697 -17697 -0.00076195 -0.00038097 0.00083814 1.2103e+05 2024-05-07 22:34:32,839 INFO [main.py:798]
{rank 0/64} MD step = 66800 step time: 00:00:00.153620 Performance: 74.702 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:34:38,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66800 13360 162.13 -31.775 17770 -17802 -17802 -0.00084767 -0.00057146 0.0007429 1.212e+05 2024-05-07 22:34:54,619 INFO [main.py:798]
{rank 0/64} MD step = 66900 step time: 00:00:00.160872 Performance: 74.708 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:35:01,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 13380 159.3 -273.15 17459 -17732 -17732 -0.00024763 -0.00080005 0.0007048 1.2141e+05 2024-05-07 22:35:17,266 INFO [main.py:798]
{rank 0/64} MD step = 67000 step time: 00:00:00.160231 Performance: 74.711 ns/day 0.321 hours/ns 4.324 steps/s 2024-05-07 22:35:22,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 13400 161.27 -76.099 17675 -17751 -17751 -0.00095243 -0.00090481 0.00064766 1.2153e+05 2024-05-07 22:35:38,869 INFO [main.py:798]
{rank 0/64} MD step = 67100 step time: 00:00:00.156500 Performance: 74.718 ns/day 0.321 hours/ns 4.324 steps/s 2024-05-07 22:35:44,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 13420 158.62 -258.44 17385 -17643 -17643 -0.0007048 -0.00076195 0.00089529 1.2176e+05 2024-05-07 22:36:00,924 INFO [main.py:798]
{rank 0/64} MD step = 67200 step time: 00:00:00.152564 Performance: 74.723 ns/day 0.321 hours/ns 4.324 steps/s 2024-05-07 22:36:08,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67200 13440 158.99 -427.21 17425 -17853 -17853 -0.00083814 -0.00060956 0.00064766 1.2191e+05 2024-05-07 22:36:24,072 INFO [main.py:798]
{rank 0/64} MD step = 67300 step time: 00:00:00.158633 Performance: 74.723 ns/day 0.321 hours/ns 4.324 steps/s 2024-05-07 22:36:32,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67300 13460 160.19 -275.36 17557 -17832 -17832 -0.00030478 -0.00026668 0.00095243 1.2213e+05 2024-05-07 22:36:48,087 INFO [main.py:798]
{rank 0/64} MD step = 67400 step time: 00:00:00.157036 Performance: 74.719 ns/day 0.321 hours/ns 4.324 steps/s 2024-05-07 22:36:56,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67400 13480 159.61 -309.13 17493 -17802 -17802 -0.0007429 -0.00076195 0.00087624 1.2233e+05 2024-05-07 22:37:12,001 INFO [main.py:798]
{rank 0/64} MD step = 67500 step time: 00:00:00.159093 Performance: 74.715 ns/day 0.321 hours/ns 4.324 steps/s 2024-05-07 22:37:21,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 161.85 -66.826 17739 -17806 -17806 -0.00040955 -0.00064766 0.00085719 1.2249e+05 2024-05-07 22:37:37,226 INFO [main.py:798]
{rank 0/64} MD step = 67600 step time: 00:00:00.157194 Performance: 74.705 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:37:43,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 13520 159.6 -398.75 17492 -17891 -17891 -0.00022858 -0.00085719 0.00054289 1.2264e+05 2024-05-07 22:37:59,920 INFO [main.py:798]
{rank 0/64} MD step = 67700 step time: 00:00:00.159612 Performance: 74.707 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:38:06,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67700 13540 161.06 33.748 17653 -17619 -17619 -0.00091434 -0.00049527 0.00030478 1.229e+05 2024-05-07 22:38:23,691 INFO [main.py:798]
{rank 0/64} MD step = 67800 step time: 00:00:00.162103 Performance: 74.704 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:38:31,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 13560 160.91 -159.05 17636 -17795 -17795 -0.00085719 -0.0007048 0.00047622 1.2307e+05 2024-05-07 22:38:47,905 INFO [main.py:798]
{rank 0/64} MD step = 67900 step time: 00:00:00.154949 Performance: 74.699 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:38:56,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67900 13580 163.6 308.24 17931 -17623 -17623 -0.00060956 -0.00067623 0.00069528 1.2325e+05 2024-05-07 22:39:12,354 INFO [main.py:798]
{rank 0/64} MD step = 68000 step time: 00:00:00.156099 Performance: 74.693 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:39:19,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 159.87 -56.198 17522 -17578 -17578 -0.00055241 -0.0009572 0.00068575 1.2342e+05 2024-05-07 22:39:35,733 INFO [main.py:798]
{rank 0/64} MD step = 68100 step time: 00:00:00.157131 Performance: 74.692 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:39:43,606 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68100 13620 159.9 -353.22 17525 -17878 -17878 -0.00020001 -0.00053336 0.00049527 1.2362e+05 2024-05-07 22:39:59,893 INFO [main.py:798]
{rank 0/64} MD step = 68200 step time: 00:00:00.149386 Performance: 74.687 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:40:05,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68200 13640 160.46 -73.033 17587 -17660 -17660 -0.00050479 -0.00045717 0.00068575 1.2378e+05 2024-05-07 22:40:21,739 INFO [main.py:798]
{rank 0/64} MD step = 68300 step time: 00:00:00.146744 Performance: 74.693 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:40:26,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68300 13660 162.41 -77.931 17801 -17879 -17879 -0.00045717 -0.00099053 0.00091434 1.2394e+05 2024-05-07 22:40:43,211 INFO [main.py:798]
{rank 0/64} MD step = 68400 step time: 00:00:00.155382 Performance: 74.701 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:40:48,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68400 13680 160.03 -189.19 17540 -17729 -17729 -0.00081909 -0.00038097 0.0010286 1.2413e+05 2024-05-07 22:41:05,035 INFO [main.py:798]
{rank 0/64} MD step = 68500 step time: 00:00:00.158301 Performance: 74.707 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:41:15,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 161.87 98.005 17741 -17643 -17643 -0.0007429 -0.00051431 0.0003905 1.2433e+05 2024-05-07 22:41:30,873 INFO [main.py:798]
{rank 0/64} MD step = 68600 step time: 00:00:00.147881 Performance: 74.694 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:41:40,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68600 13720 159.73 -227.81 17507 -17735 -17735 -0.00049527 -0.00024763 0.00076195 1.2447e+05 2024-05-07 22:41:56,188 INFO [main.py:798]
{rank 0/64} MD step = 68700 step time: 00:00:00.164002 Performance: 74.684 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:42:02,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68700 13740 158.46 -111.32 17367 -17479 -17479 -0.00087624 -0.00045717 0.00069528 1.2469e+05 2024-05-07 22:42:19,054 INFO [main.py:798]
{rank 0/64} MD step = 68800 step time: 00:00:00.142493 Performance: 74.685 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:42:26,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68800 13760 158.32 -335.08 17352 -17687 -17687 -0.00060956 -0.00083814 0.00080005 1.2485e+05 2024-05-07 22:42:42,755 INFO [main.py:798]
{rank 0/64} MD step = 68900 step time: 00:00:00.156364 Performance: 74.683 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:42:50,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 13780 160.71 -207.32 17614 -17821 -17821 -0.00076195 -0.00068575 0.00040002 1.2504e+05 2024-05-07 22:43:06,676 INFO [main.py:798]
{rank 0/64} MD step = 69000 step time: 00:00:00.145015 Performance: 74.679 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:43:14,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 157.33 -461.72 17243 -17705 -17705 -0.00068575 -0.0006667 0.00083814 1.2527e+05 2024-05-07 22:43:30,738 INFO [main.py:798]
{rank 0/64} MD step = 69100 step time: 00:00:00.152491 Performance: 74.675 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:43:38,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 13820 161.14 -10.464 17661 -17672 -17672 -0.00068575 -0.00028573 0.00077623 1.2545e+05 2024-05-07 22:43:53,999 INFO [main.py:798]
{rank 0/64} MD step = 69200 step time: 00:00:00.161690 Performance: 74.674 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:44:00,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 13840 160.36 -63.915 17576 -17640 -17640 -0.00047622 -0.00060956 0.00053336 1.2558e+05 2024-05-07 22:44:17,036 INFO [main.py:798]
{rank 0/64} MD step = 69300 step time: 00:00:00.154061 Performance: 74.674 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:44:23,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69300 13860 161.55 64.291 17707 -17642 -17642 -0.00085719 -0.00040955 0.00032383 1.2581e+05 2024-05-07 22:44:39,335 INFO [main.py:798]
{rank 0/64} MD step = 69400 step time: 00:00:00.157771 Performance: 74.678 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:44:48,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69400 13880 158.9 -219.93 17415 -17635 -17635 -0.0007429 -0.00036193 0.00072385 1.2594e+05 2024-05-07 22:45:04,462 INFO [main.py:798]
{rank 0/64} MD step = 69500 step time: 00:00:00.157164 Performance: 74.669 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:45:11,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 160.85 -69.697 17629 -17699 -17699 -0.00089529 -0.00081909 0.00095243 1.2612e+05 2024-05-07 22:45:26,403 INFO [main.py:798]
{rank 0/64} MD step = 69600 step time: 00:00:00.163990 Performance: 74.675 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:45:32,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69600 13920 161.25 -87.815 17673 -17761 -17761 -0.00060956 -0.00073337 0.00081909 1.2633e+05 2024-05-07 22:45:48,505 INFO [main.py:798]
{rank 0/64} MD step = 69700 step time: 00:00:00.155410 Performance: 74.680 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:45:54,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69700 13940 160.19 -165.51 17557 -17723 -17723 -0.00068575 -0.00076195 0.00049527 1.2652e+05 2024-05-07 22:46:10,457 INFO [main.py:798]
{rank 0/64} MD step = 69800 step time: 00:00:00.160290 Performance: 74.685 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:46:16,015 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 13960 161.1 -242.09 17657 -17899 -17899 -0.00095243 -0.00068575 0.00060956 1.2669e+05 2024-05-07 22:46:32,273 INFO [main.py:798]
{rank 0/64} MD step = 69900 step time: 00:00:00.155536 Performance: 74.691 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:46:38,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 13980 158.26 -180.54 17345 -17526 -17526 -0.0010286 -0.00034288 0.00091434 1.2691e+05 2024-05-07 22:46:54,815 INFO [main.py:798]
{rank 0/64} MD step = 70000 step time: 00:00:00.161927 Performance: 74.694 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:47:02,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 159.94 -169.84 17529 -17699 -17699 -0.00049527 -0.00036193 0.00053336 1.2706e+05 2024-05-07 22:47:18,176 INFO [main.py:798]
{rank 0/64} MD step = 70100 step time: 00:00:00.173326 Performance: 74.693 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:47:24,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 14020 162.69 169.09 17831 -17662 -17662 -0.00091434 -0.00083814 0.0004286 1.2723e+05 2024-05-07 22:47:40,662 INFO [main.py:798]
{rank 0/64} MD step = 70200 step time: 00:00:00.165988 Performance: 74.696 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:47:46,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70200 14040 159.76 -235.26 17509 -17745 -17745 -0.00049527 -0.00086195 0.00059527 1.2743e+05 2024-05-07 22:48:02,244 INFO [main.py:798]
{rank 0/64} MD step = 70300 step time: 00:00:00.169790 Performance: 74.703 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:48:09,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70300 14060 162.06 75.39 17762 -17687 -17687 -0.0006667 -0.00051431 0.00052384 1.2759e+05 2024-05-07 22:48:24,642 INFO [main.py:798]
{rank 0/64} MD step = 70400 step time: 00:00:00.156865 Performance: 74.706 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:48:30,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70400 14080 159.52 -299.97 17483 -17783 -17783 -0.00085719 -0.00034288 0.0007048 1.2778e+05 2024-05-07 22:48:46,316 INFO [main.py:798]
{rank 0/64} MD step = 70500 step time: 00:00:00.159431 Performance: 74.713 ns/day 0.321 hours/ns 4.324 steps/s 2024-05-07 22:48:52,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 161.14 -52.405 17661 -17714 -17714 -0.00026668 -0.00085719 0.00083814 1.2795e+05 2024-05-07 22:49:09,280 INFO [main.py:798]
{rank 0/64} MD step = 70600 step time: 00:00:00.162608 Performance: 74.714 ns/day 0.321 hours/ns 4.324 steps/s 2024-05-07 22:49:15,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 14120 159.94 -424.67 17529 -17954 -17954 -0.00072385 -0.00072385 0.00089529 1.2812e+05 2024-05-07 22:49:32,460 INFO [main.py:798]
{rank 0/64} MD step = 70700 step time: 00:00:00.159724 Performance: 74.713 ns/day 0.321 hours/ns 4.324 steps/s 2024-05-07 22:49:35,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70700 14140 162.99 74.428 17864 -17789 -17789 -0.00072385 -0.00057146 0.00090481 1.2831e+05 2024-05-07 22:49:53,971 INFO [main.py:798]
{rank 0/64} MD step = 70800 step time: 00:00:00.159634 Performance: 74.721 ns/day 0.321 hours/ns 4.324 steps/s 2024-05-07 22:49:59,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70800 14160 158.62 -384.21 17385 -17770 -17770 -0.00043812 -0.00080005 0.00060956 1.285e+05 2024-05-07 22:50:15,445 INFO [main.py:798]
{rank 0/64} MD step = 70900 step time: 00:00:00.170942 Performance: 74.728 ns/day 0.321 hours/ns 4.325 steps/s 2024-05-07 22:50:21,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 14180 157.66 -483.93 17279 -17763 -17763 -0.00062861 -0.00060956 0.00026668 1.2864e+05 2024-05-07 22:50:36,376 INFO [main.py:798]
{rank 0/64} MD step = 71000 step time: 00:00:00.192099 Performance: 74.738 ns/day 0.321 hours/ns 4.325 steps/s 2024-05-07 22:50:44,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 160.42 -298.9 17582 -17881 -17881 -0.00070956 -0.00087624 0.0007429 1.2883e+05 2024-05-07 22:50:59,857 INFO [main.py:798]
{rank 0/64} MD step = 71100 step time: 00:00:00.171434 Performance: 74.737 ns/day 0.321 hours/ns 4.325 steps/s 2024-05-07 22:51:05,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71100 14220 159.1 -276.18 17437 -17713 -17713 -0.00053336 -0.00080005 0.00067623 1.2904e+05 2024-05-07 22:51:21,643 INFO [main.py:798]
{rank 0/64} MD step = 71200 step time: 00:00:00.167028 Performance: 74.743 ns/day 0.321 hours/ns 4.325 steps/s 2024-05-07 22:51:27,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71200 14240 160.42 -31.742 17583 -17614 -17614 -0.00081909 -0.00041907 0.00055241 1.2922e+05 2024-05-07 22:51:43,449 INFO [main.py:798]
{rank 0/64} MD step = 71300 step time: 00:00:00.149302 Performance: 74.749 ns/day 0.321 hours/ns 4.326 steps/s 2024-05-07 22:51:57,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71300 14260 159.52 -203.69 17484 -17688 -17688 -0.00097148 -0.00041907 0.00076195 1.294e+05 2024-05-07 22:52:12,838 INFO [main.py:798]
{rank 0/64} MD step = 71400 step time: 00:00:00.156480 Performance: 74.720 ns/day 0.321 hours/ns 4.324 steps/s 2024-05-07 22:52:25,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71400 14280 158.8 -380.85 17405 -17786 -17786 -0.00068099 -0.00053336 0.00060956 1.2954e+05 2024-05-07 22:52:41,774 INFO [main.py:798]
{rank 0/64} MD step = 71500 step time: 00:00:00.160648 Performance: 74.694 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:52:48,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 159.98 -89.026 17534 -17623 -17623 -0.00062861 -0.00080005 0.00099053 1.2979e+05 2024-05-07 22:53:03,695 INFO [main.py:798]
{rank 0/64} MD step = 71600 step time: 00:00:00.172961 Performance: 74.700 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:53:12,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71600 14320 159.05 -281.1 17432 -17713 -17713 -0.00053336 -0.00080005 0.00093339 1.2994e+05 2024-05-07 22:53:28,161 INFO [main.py:798]
{rank 0/64} MD step = 71700 step time: 00:00:00.163091 Performance: 74.694 ns/day 0.321 hours/ns 4.323 steps/s 2024-05-07 22:53:39,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71700 14340 158.74 -180.56 17398 -17578 -17578 -0.00045717 -0.0010286 0.00087624 1.3015e+05 2024-05-07 22:53:54,864 INFO [main.py:798]
{rank 0/64} MD step = 71800 step time: 00:00:00.169817 Performance: 74.678 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:54:02,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71800 14360 159.12 -136.68 17440 -17577 -17577 -0.00055241 -0.00080005 0.00034288 1.3034e+05 2024-05-07 22:54:16,339 INFO [main.py:798]
{rank 0/64} MD step = 71900 step time: 00:00:00.199987 Performance: 74.685 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:54:22,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71900 14380 156.74 -816.22 17179 -17995 -17995 -0.000781 -0.00026668 0.00043812 1.3052e+05 2024-05-07 22:54:37,760 INFO [main.py:798]
{rank 0/64} MD step = 72000 step time: 00:00:00.146320 Performance: 74.693 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:54:47,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 14400 160.46 -291.33 17587 -17878 -17878 -0.0010477 -0.00085719 0.00034288 1.3073e+05 2024-05-07 22:55:03,067 INFO [main.py:798]
{rank 0/64} MD step = 72100 step time: 00:00:00.168699 Performance: 74.683 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:55:10,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 14420 160.35 -191.58 17575 -17766 -17766 -0.00060956 -0.00080005 0.00020954 1.3091e+05 2024-05-07 22:55:25,045 INFO [main.py:798]
{rank 0/64} MD step = 72200 step time: 00:00:00.148665 Performance: 74.688 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 22:55:35,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72200 14440 158.69 -199.26 17393 -17592 -17592 -0.00068575 -0.00068575 0.00053336 1.311e+05 2024-05-07 22:55:53,491 INFO [main.py:798]
{rank 0/64} MD step = 72300 step time: 00:00:00.159405 Performance: 74.664 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:56:01,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72300 14460 159.99 -375.94 17535 -17911 -17911 -0.00053336 -0.00087624 0.00091434 1.3123e+05 2024-05-07 22:56:16,066 INFO [main.py:798]
{rank 0/64} MD step = 72400 step time: 00:00:00.147446 Performance: 74.667 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 22:56:27,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72400 14480 160.05 -238.69 17541 -17780 -17780 -0.00087624 -0.00068575 0.000781 1.3143e+05 2024-05-07 22:56:42,907 INFO [main.py:798]
{rank 0/64} MD step = 72500 step time: 00:00:00.159525 Performance: 74.651 ns/day 0.321 hours/ns 4.320 steps/s 2024-05-07 22:56:49,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 159.72 -255.49 17506 -17761 -17761 -0.00051431 -0.00068099 0.00026668 1.3165e+05 2024-05-07 22:57:05,733 INFO [main.py:798]
{rank 0/64} MD step = 72600 step time: 00:00:00.155856 Performance: 74.652 ns/day 0.321 hours/ns 4.320 steps/s 2024-05-07 22:57:13,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72600 14520 158.58 -380.7 17380 -17761 -17761 -0.0010286 -0.00072385 0.00071433 1.3183e+05 2024-05-07 22:57:29,097 INFO [main.py:798]
{rank 0/64} MD step = 72700 step time: 00:00:00.158777 Performance: 74.651 ns/day 0.321 hours/ns 4.320 steps/s 2024-05-07 22:57:35,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72700 14540 162.64 250.99 17826 -17575 -17575 -0.00097148 -0.00059051 0.00094291 1.3205e+05 2024-05-07 22:57:53,505 INFO [main.py:798]
{rank 0/64} MD step = 72800 step time: 00:00:00.164766 Performance: 74.645 ns/day 0.322 hours/ns 4.320 steps/s 2024-05-07 22:58:03,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72800 14560 160.09 -131.21 17546 -17677 -17677 -0.00045717 -0.00083814 0.00063813 1.3223e+05 2024-05-07 22:58:19,463 INFO [main.py:798]
{rank 0/64} MD step = 72900 step time: 00:00:00.159469 Performance: 74.633 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 22:58:29,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72900 14580 159.28 -251.62 17458 -17709 -17709 -0.00076195 -0.00053336 0.00085719 1.3242e+05 2024-05-07 22:58:45,167 INFO [main.py:798]
{rank 0/64} MD step = 73000 step time: 00:00:00.164833 Performance: 74.622 ns/day 0.322 hours/ns 4.318 steps/s 2024-05-07 22:58:55,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 14600 160.56 75.534 17598 -17522 -17522 -0.0006667 -0.00072385 0.00057146 1.3261e+05 2024-05-07 22:59:10,998 INFO [main.py:798]
{rank 0/64} MD step = 73100 step time: 00:00:00.147877 Performance: 74.610 ns/day 0.322 hours/ns 4.318 steps/s 2024-05-07 22:59:17,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 14620 158.99 -150.84 17425 -17576 -17576 -0.00041907 -0.00053336 0.00081909 1.3282e+05 2024-05-07 22:59:35,019 INFO [main.py:798]
{rank 0/64} MD step = 73200 step time: 00:00:00.143519 Performance: 74.606 ns/day 0.322 hours/ns 4.317 steps/s 2024-05-07 22:59:42,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73200 14640 161.83 -156.21 17737 -17893 -17893 -0.00062861 -0.0007048 0.00068575 1.33e+05 2024-05-07 22:59:57,964 INFO [main.py:798]
{rank 0/64} MD step = 73300 step time: 00:00:00.156429 Performance: 74.607 ns/day 0.322 hours/ns 4.318 steps/s 2024-05-07 23:00:03,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 14660 160.42 -97.683 17583 -17680 -17680 -0.00059051 -0.00076195 0.0003524 1.3319e+05 2024-05-07 23:00:19,863 INFO [main.py:798]
{rank 0/64} MD step = 73400 step time: 00:00:00.149713 Performance: 74.613 ns/day 0.322 hours/ns 4.318 steps/s 2024-05-07 23:00:26,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73400 14680 161.85 45.436 17739 -17694 -17694 -0.00091434 -0.00027621 0.00076195 1.3339e+05 2024-05-07 23:00:43,205 INFO [main.py:798]
{rank 0/64} MD step = 73500 step time: 00:00:00.149868 Performance: 74.612 ns/day 0.322 hours/ns 4.318 steps/s 2024-05-07 23:00:48,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 14700 160.04 -93.221 17540 -17633 -17633 -0.00080005 -0.00099053 0.00087624 1.3361e+05 2024-05-07 23:01:05,111 INFO [main.py:798]
{rank 0/64} MD step = 73600 step time: 00:00:00.161729 Performance: 74.617 ns/day 0.322 hours/ns 4.318 steps/s 2024-05-07 23:01:10,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73600 14720 157.78 -567.68 17293 -17861 -17861 -0.00045717 -0.00057146 0.00068575 1.3374e+05 2024-05-07 23:01:25,926 INFO [main.py:798]
{rank 0/64} MD step = 73700 step time: 00:00:00.161752 Performance: 74.628 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 23:01:31,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73700 14740 158.63 -68.79 17386 -17455 -17455 -0.00041907 -0.00068575 0.00081909 1.3393e+05 2024-05-07 23:01:47,820 INFO [main.py:798]
{rank 0/64} MD step = 73800 step time: 00:00:00.162037 Performance: 74.633 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 23:01:53,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73800 14760 161.42 -60.876 17692 -17753 -17753 -0.00022858 -0.00041907 0.00059527 1.3411e+05 2024-05-07 23:02:09,048 INFO [main.py:798]
{rank 0/64} MD step = 73900 step time: 00:00:00.165609 Performance: 74.641 ns/day 0.322 hours/ns 4.320 steps/s 2024-05-07 23:02:14,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 14780 159.02 -333.64 17429 -17763 -17763 -0.00050479 -0.00095243 0.00059051 1.3429e+05 2024-05-07 23:02:30,823 INFO [main.py:798]
{rank 0/64} MD step = 74000 step time: 00:00:00.154630 Performance: 74.647 ns/day 0.322 hours/ns 4.320 steps/s 2024-05-07 23:02:36,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 14800 161.14 26.459 17661 -17635 -17635 -0.00059051 -0.00091434 0.0007429 1.3449e+05 2024-05-07 23:02:52,969 INFO [main.py:798]
{rank 0/64} MD step = 74100 step time: 00:00:00.158672 Performance: 74.652 ns/day 0.321 hours/ns 4.320 steps/s 2024-05-07 23:03:01,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74100 14820 159.71 -225.93 17504 -17730 -17730 -0.00073337 -0.00072385 0.00081909 1.3467e+05 2024-05-07 23:03:17,752 INFO [main.py:798]
{rank 0/64} MD step = 74200 step time: 00:00:00.160753 Performance: 74.645 ns/day 0.322 hours/ns 4.320 steps/s 2024-05-07 23:03:24,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74200 14840 158.67 -494.99 17391 -17886 -17886 -0.00036193 -0.00058099 0.00095243 1.3482e+05 2024-05-07 23:03:40,790 INFO [main.py:798]
{rank 0/64} MD step = 74300 step time: 00:00:00.156528 Performance: 74.645 ns/day 0.322 hours/ns 4.320 steps/s 2024-05-07 23:03:46,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74300 14860 160.03 -139.77 17540 -17680 -17680 -0.00090481 -0.00038097 0.0010191 1.35e+05 2024-05-07 23:04:02,996 INFO [main.py:798]
{rank 0/64} MD step = 74400 step time: 00:00:00.161306 Performance: 74.649 ns/day 0.322 hours/ns 4.320 steps/s 2024-05-07 23:04:09,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74400 14880 159.13 -310.31 17441 -17751 -17751 -0.0004286 -0.00045717 0.00059051 1.3515e+05 2024-05-07 23:04:24,696 INFO [main.py:798]
{rank 0/64} MD step = 74500 step time: 00:00:00.158497 Performance: 74.656 ns/day 0.321 hours/ns 4.320 steps/s 2024-05-07 23:04:30,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 158.86 -131.75 17411 -17542 -17542 -0.0007429 -0.00049527 0.00049527 1.3534e+05 2024-05-07 23:04:46,146 INFO [main.py:798]
{rank 0/64} MD step = 74600 step time: 00:00:00.162608 Performance: 74.663 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 23:04:51,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74600 14920 159.5 -237.4 17482 -17719 -17719 -0.00087624 -0.00045717 0.00091434 1.3547e+05 2024-05-07 23:05:06,986 INFO [main.py:798]
{rank 0/64} MD step = 74700 step time: 00:00:00.160823 Performance: 74.673 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 23:05:12,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74700 14940 162 -227.89 17755 -17983 -17983 -0.00043812 -0.00041907 0.00022858 1.3564e+05 2024-05-07 23:05:28,350 INFO [main.py:798]
{rank 0/64} MD step = 74800 step time: 00:00:00.159123 Performance: 74.681 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 23:05:36,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74800 14960 160.16 -56.085 17553 -17609 -17609 -0.00049527 -0.00071433 0.00057146 1.3588e+05 2024-05-07 23:05:51,893 INFO [main.py:798]
{rank 0/64} MD step = 74900 step time: 00:00:00.155147 Performance: 74.679 ns/day 0.321 hours/ns 4.322 steps/s 2024-05-07 23:06:00,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74900 14980 158.61 -492.6 17384 -17876 -17876 -0.00036193 -0.00087624 0.00045717 1.3597e+05 2024-05-07 23:06:16,335 INFO [main.py:798]
{rank 0/64} MD step = 75000 step time: 00:00:00.197503 Performance: 74.673 ns/day 0.321 hours/ns 4.321 steps/s 2024-05-07 23:06:32,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 161.62 -153.53 17714 -17867 -17867 -0.00043812 -0.00083814 0.00059051 1.3619e+05 2024-05-07 23:06:47,849 INFO [main.py:798]
{rank 0/64} MD step = 75100 step time: 00:00:00.166545 Performance: 74.637 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 23:06:53,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75100 15020 159.92 -264.58 17527 -17792 -17792 -0.00045717 -0.00047622 0.00087624 1.364e+05 2024-05-07 23:07:09,547 INFO [main.py:798]
{rank 0/64} MD step = 75200 step time: 00:00:00.156080 Performance: 74.643 ns/day 0.322 hours/ns 4.320 steps/s 2024-05-07 23:07:23,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75200 15040 159.03 -438.33 17430 -17868 -17868 -0.00038097 -0.00051431 0.00040955 1.3654e+05 2024-05-07 23:07:39,642 INFO [main.py:798]
{rank 0/64} MD step = 75300 step time: 00:00:00.162170 Performance: 74.614 ns/day 0.322 hours/ns 4.318 steps/s 2024-05-07 23:07:46,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75300 15060 159.08 -410.88 17436 -17847 -17847 -0.00046669 -0.00034288 0.00059051 1.3674e+05 2024-05-07 23:08:02,195 INFO [main.py:798]
{rank 0/64} MD step = 75400 step time: 00:00:00.162822 Performance: 74.616 ns/day 0.322 hours/ns 4.318 steps/s 2024-05-07 23:08:07,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 15080 160.76 -95.856 17620 -17716 -17716 -0.00068575 -0.00072385 0.00068575 1.3694e+05 2024-05-07 23:08:23,212 INFO [main.py:798]
{rank 0/64} MD step = 75500 step time: 00:00:00.160741 Performance: 74.625 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 23:08:29,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 160.39 -135.94 17579 -17715 -17715 -0.00095243 -0.00057146 0.00088576 1.371e+05 2024-05-07 23:08:44,711 INFO [main.py:798]
{rank 0/64} MD step = 75600 step time: 00:00:00.168945 Performance: 74.633 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 23:08:52,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 15120 158.24 -303.87 17343 -17647 -17647 -0.00072385 -0.00053336 0.00072861 1.3725e+05 2024-05-07 23:09:07,168 INFO [main.py:798]
{rank 0/64} MD step = 75700 step time: 00:00:00.155639 Performance: 74.636 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 23:09:13,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75700 15140 159.88 -381.41 17523 -17904 -17904 -0.00097148 -0.00053336 0.00041907 1.3747e+05 2024-05-07 23:09:29,254 INFO [main.py:798]
{rank 0/64} MD step = 75800 step time: 00:00:00.161363 Performance: 74.640 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 23:09:35,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75800 15160 158.8 -177.54 17405 -17583 -17583 -0.00045717 -0.00034288 0.0007429 1.3765e+05 2024-05-07 23:09:51,523 INFO [main.py:798]
{rank 0/64} MD step = 75900 step time: 00:00:00.148183 Performance: 74.644 ns/day 0.322 hours/ns 4.320 steps/s 2024-05-07 23:09:58,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75900 15180 158.33 -409.35 17353 -17762 -17762 -0.00099053 -0.0006667 0.00080005 1.3781e+05 2024-05-07 23:10:14,944 INFO [main.py:798]
{rank 0/64} MD step = 76000 step time: 00:00:00.156761 Performance: 74.643 ns/day 0.322 hours/ns 4.320 steps/s 2024-05-07 23:10:20,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 158.44 -418.15 17365 -17783 -17783 -0.00060956 -0.00090481 0.00022858 1.38e+05 2024-05-07 23:10:36,057 INFO [main.py:798]
{rank 0/64} MD step = 76100 step time: 00:00:00.142859 Performance: 74.651 ns/day 0.321 hours/ns 4.320 steps/s 2024-05-07 23:10:45,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76100 15220 161.42 157.53 17692 -17534 -17534 -0.00055241 -0.00032383 0.00083814 1.3822e+05 2024-05-07 23:11:02,067 INFO [main.py:798]
{rank 0/64} MD step = 76200 step time: 00:00:00.161523 Performance: 74.639 ns/day 0.322 hours/ns 4.319 steps/s 2024-05-07 23:11:19,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76200 15240 162.51 91.063 17812 -17721 -17721 -0.00091434 -0.00083814 0.0007048 1.3834e+05 2024-05-07 23:11:35,526 INFO [main.py:798]
{rank 0/64} MD step = 76300 step time: 00:00:00.153935 Performance: 74.596 ns/day 0.322 hours/ns 4.317 steps/s 2024-05-07 23:11:44,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 15260 158.79 -428.28 17404 -17832 -17832 -0.00060956 -0.00054289 0.000781 1.385e+05 2024-05-07 23:12:00,976 INFO [main.py:798]
{rank 0/64} MD step = 76400 step time: 00:00:00.148863 Performance: 74.586 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 23:12:14,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76400 15280 159.1 -233 17437 -17670 -17670 -0.00047622 -0.00087624 0.00055241 1.3867e+05 2024-05-07 23:12:29,891 INFO [main.py:798]
{rank 0/64} MD step = 76500 step time: 00:00:00.150705 Performance: 74.562 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:12:35,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 15300 160.6 -62.333 17602 -17665 -17665 -0.00040955 -0.00057146 0.00080005 1.3889e+05 2024-05-07 23:12:52,039 INFO [main.py:798]
{rank 0/64} MD step = 76600 step time: 00:00:00.156345 Performance: 74.566 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:12:57,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76600 15320 162.53 182.11 17813 -17631 -17631 -0.0012572 -0.00030478 0.00057146 1.3909e+05 2024-05-07 23:13:13,768 INFO [main.py:798]
{rank 0/64} MD step = 76700 step time: 00:00:00.158561 Performance: 74.572 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 23:13:22,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76700 15340 156.79 -577.8 17185 -17763 -17763 -0.00083814 -0.00064766 0.00030478 1.3928e+05 2024-05-07 23:13:37,321 INFO [main.py:798]
{rank 0/64} MD step = 76800 step time: 00:00:00.156417 Performance: 74.571 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:13:44,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76800 15360 161.72 51.149 17725 -17674 -17674 -0.00060956 -0.00099053 0.00068575 1.3941e+05 2024-05-07 23:13:59,952 INFO [main.py:798]
{rank 0/64} MD step = 76900 step time: 00:00:00.155069 Performance: 74.573 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 23:14:12,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76900 15380 161.68 99.792 17721 -17621 -17621 -0.00083814 -0.00041907 0.00076195 1.3953e+05 2024-05-07 23:14:28,132 INFO [main.py:798]
{rank 0/64} MD step = 77000 step time: 00:00:00.164876 Performance: 74.552 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:14:34,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 159.17 -204.05 17445 -17649 -17649 -0.00083814 -0.00080005 0.00053813 1.3974e+05 2024-05-07 23:14:49,892 INFO [main.py:798]
{rank 0/64} MD step = 77100 step time: 00:00:00.164569 Performance: 74.558 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:14:56,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77100 15420 162.54 102.8 17814 -17711 -17711 -0.00091434 -0.00091434 0.00041907 1.3989e+05 2024-05-07 23:15:11,510 INFO [main.py:798]
{rank 0/64} MD step = 77200 step time: 00:00:00.163527 Performance: 74.564 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:15:18,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77200 15440 161.29 -39.797 17678 -17718 -17718 -0.00085719 -0.00099053 0.00068575 1.4009e+05 2024-05-07 23:15:34,282 INFO [main.py:798]
{rank 0/64} MD step = 77300 step time: 00:00:00.166126 Performance: 74.566 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:15:40,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77300 15460 159.48 -388.14 17479 -17867 -17867 -0.00011429 -0.00075242 0.00045717 1.4027e+05 2024-05-07 23:15:55,125 INFO [main.py:798]
{rank 0/64} MD step = 77400 step time: 00:00:00.143110 Performance: 74.576 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 23:16:06,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77400 15480 162.82 110.47 17846 -17735 -17735 -0.00049527 -0.00060956 0.00076195 1.4049e+05 2024-05-07 23:16:21,658 INFO [main.py:798]
{rank 0/64} MD step = 77500 step time: 00:00:00.156494 Performance: 74.562 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:16:28,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 15500 158.84 -241.91 17409 -17651 -17651 -0.00055241 -0.00077623 -3.8097e-05 1.4064e+05 2024-05-07 23:16:44,006 INFO [main.py:798]
{rank 0/64} MD step = 77600 step time: 00:00:00.149927 Performance: 74.565 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:16:50,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 15520 161.42 149.86 17692 -17542 -17542 -0.00032383 -0.00060956 0.00049527 1.4081e+05 2024-05-07 23:17:06,074 INFO [main.py:798]
{rank 0/64} MD step = 77700 step time: 00:00:00.159639 Performance: 74.570 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:17:13,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 15540 159.69 -251.8 17502 -17754 -17754 -0.00095243 -0.00059051 0.00034288 1.4095e+05 2024-05-07 23:17:29,286 INFO [main.py:798]
{rank 0/64} MD step = 77800 step time: 00:00:00.155726 Performance: 74.570 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:17:37,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77800 15560 162.21 145.34 17779 -17633 -17633 -0.00060956 -0.00083814 0.00092386 1.4112e+05 2024-05-07 23:17:52,594 INFO [main.py:798]
{rank 0/64} MD step = 77900 step time: 00:00:00.150729 Performance: 74.569 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:18:00,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 15580 160.28 -177.31 17567 -17745 -17745 -0.00041907 -0.00022858 0.00045717 1.4131e+05 2024-05-07 23:18:16,096 INFO [main.py:798]
{rank 0/64} MD step = 78000 step time: 00:00:00.155172 Performance: 74.568 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:18:22,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 160.25 -340.56 17564 -17904 -17904 -0.00076195 -0.0010667 0.0007429 1.4145e+05 2024-05-07 23:18:39,043 INFO [main.py:798]
{rank 0/64} MD step = 78100 step time: 00:00:00.160772 Performance: 74.569 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:18:47,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78100 15620 159.41 -519.67 17472 -17991 -17991 -0.00047622 -0.00064766 0.00089529 1.4159e+05 2024-05-07 23:19:03,373 INFO [main.py:798]
{rank 0/64} MD step = 78200 step time: 00:00:00.165914 Performance: 74.564 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:19:11,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78200 15640 156.8 -668.04 17186 -17854 -17854 -0.0010286 -0.00053336 0.00084767 1.4177e+05 2024-05-07 23:19:27,770 INFO [main.py:798]
{rank 0/64} MD step = 78300 step time: 00:00:00.167782 Performance: 74.559 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:19:36,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 15660 159.48 -301.64 17479 -17781 -17781 -0.0007429 -0.00079052 0.00060956 1.4199e+05 2024-05-07 23:19:51,848 INFO [main.py:798]
{rank 0/64} MD step = 78400 step time: 00:00:00.164884 Performance: 74.555 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:19:57,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78400 15680 162.51 39.762 17812 -17772 -17772 -0.00049527 -0.00065718 0.00080005 1.4221e+05 2024-05-07 23:20:11,984 INFO [main.py:798]
{rank 0/64} MD step = 78500 step time: 00:00:00.149662 Performance: 74.568 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:20:20,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 158.37 -227.6 17357 -17585 -17585 -0.00041907 -0.00080005 0.00072385 1.4235e+05 2024-05-07 23:20:35,573 INFO [main.py:798]
{rank 0/64} MD step = 78600 step time: 00:00:00.150181 Performance: 74.566 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:20:41,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78600 15720 160.77 249.46 17621 -17371 -17371 -0.00083814 -0.00036193 0.00049527 1.4256e+05 2024-05-07 23:20:57,422 INFO [main.py:798]
{rank 0/64} MD step = 78700 step time: 00:00:00.155151 Performance: 74.571 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:21:02,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78700 15740 162 106.68 17755 -17649 -17649 -0.00053336 -0.00045717 0.00064766 1.4275e+05 2024-05-07 23:21:18,754 INFO [main.py:798]
{rank 0/64} MD step = 78800 step time: 00:00:00.160683 Performance: 74.579 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 23:21:24,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78800 15760 158.11 -362.76 17329 -17692 -17692 -0.00064766 -0.0010286 0.00053336 1.4296e+05 2024-05-07 23:21:40,443 INFO [main.py:798]
{rank 0/64} MD step = 78900 step time: 00:00:00.157957 Performance: 74.585 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 23:21:45,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 15780 159.48 -441.29 17479 -17921 -17921 -0.00067623 -0.0007429 0.00015239 1.4315e+05 2024-05-07 23:22:02,110 INFO [main.py:798]
{rank 0/64} MD step = 79000 step time: 00:00:00.151630 Performance: 74.591 ns/day 0.322 hours/ns 4.317 steps/s 2024-05-07 23:22:08,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 15800 158.4 -417.05 17360 -17777 -17777 -0.00072385 -0.00083814 0.00038097 1.433e+05 2024-05-07 23:22:25,228 INFO [main.py:798]
{rank 0/64} MD step = 79100 step time: 00:00:00.152676 Performance: 74.591 ns/day 0.322 hours/ns 4.317 steps/s 2024-05-07 23:22:31,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79100 15820 161.3 71.14 17678 -17607 -17607 -0.00059051 -0.00052384 0.00064766 1.4351e+05 2024-05-07 23:22:47,715 INFO [main.py:798]
{rank 0/64} MD step = 79200 step time: 00:00:00.157259 Performance: 74.594 ns/day 0.322 hours/ns 4.317 steps/s 2024-05-07 23:22:53,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 15840 160.08 -27.018 17545 -17572 -17572 -0.00076195 -0.00083814 0.00030478 1.4375e+05 2024-05-07 23:23:09,294 INFO [main.py:798]
{rank 0/64} MD step = 79300 step time: 00:00:00.153926 Performance: 74.600 ns/day 0.322 hours/ns 4.317 steps/s 2024-05-07 23:23:25,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 15860 159.27 -98.911 17456 -17555 -17555 -0.00060956 -0.00091434 0.00072385 1.4393e+05 2024-05-07 23:23:41,173 INFO [main.py:798]
{rank 0/64} MD step = 79400 step time: 00:00:00.167114 Performance: 74.565 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:23:47,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79400 15880 159.12 -302.03 17440 -17742 -17742 -0.00096196 -0.00026668 0.00038097 1.4413e+05 2024-05-07 23:24:03,052 INFO [main.py:798]
{rank 0/64} MD step = 79500 step time: 00:00:00.167149 Performance: 74.570 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:24:14,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 160.74 49.987 17617 -17567 -17567 -0.00055241 -0.00053336 0.00045717 1.4435e+05 2024-05-07 23:24:29,464 INFO [main.py:798]
{rank 0/64} MD step = 79600 step time: 00:00:00.154635 Performance: 74.557 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:24:35,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79600 15920 161.49 123.02 17700 -17577 -17577 -0.00087624 -0.00087624 0.00072385 1.4453e+05 2024-05-07 23:24:50,968 INFO [main.py:798]
{rank 0/64} MD step = 79700 step time: 00:00:00.153070 Performance: 74.564 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:25:07,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 15940 161.38 -120.33 17687 -17807 -17807 -0.00080005 -0.00053336 0.0007048 1.4467e+05 2024-05-07 23:25:22,163 INFO [main.py:798]
{rank 0/64} MD step = 79800 step time: 00:00:00.160213 Performance: 74.532 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:25:31,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79800 15960 159.83 -398.75 17518 -17916 -17916 -0.00038097 -0.0006667 0.00047622 1.4481e+05 2024-05-07 23:25:47,448 INFO [main.py:798]
{rank 0/64} MD step = 79900 step time: 00:00:00.165126 Performance: 74.523 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:25:52,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 15980 160.93 -375.91 17638 -18014 -18014 -0.00072385 -0.00083814 0.0007048 1.4499e+05 2024-05-07 23:26:08,878 INFO [main.py:798]
{rank 0/64} MD step = 80000 step time: 00:00:00.165454 Performance: 74.530 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:26:14,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 16000 158.47 -244.86 17369 -17613 -17613 -0.00076195 -0.00058099 0.00057146 1.452e+05 2024-05-07 23:26:31,322 INFO [main.py:798]
{rank 0/64} MD step = 80100 step time: 00:00:00.164116 Performance: 74.533 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:26:37,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80100 16020 159.88 -183.77 17523 -17707 -17707 -0.00055241 -0.0006667 0.00068575 1.453e+05 2024-05-07 23:26:54,016 INFO [main.py:798]
{rank 0/64} MD step = 80200 step time: 00:00:00.160297 Performance: 74.535 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:27:04,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 16040 160.03 -100.09 17539 -17639 -17639 -0.00091434 -0.00041907 0.00060956 1.455e+05 2024-05-07 23:27:20,958 INFO [main.py:798]
{rank 0/64} MD step = 80300 step time: 00:00:00.159332 Performance: 74.520 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:27:26,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80300 16060 158.29 -413.02 17349 -17762 -17762 -0.00095243 -0.0006667 0.00047622 1.457e+05 2024-05-07 23:27:42,131 INFO [main.py:798]
{rank 0/64} MD step = 80400 step time: 00:00:00.157190 Performance: 74.528 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:27:49,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 16080 159.49 -339.83 17480 -17820 -17820 -0.0003143 -0.00049527 0.00049527 1.4589e+05 2024-05-07 23:28:05,306 INFO [main.py:798]
{rank 0/64} MD step = 80500 step time: 00:00:00.160438 Performance: 74.528 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:28:10,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 16100 160.2 -316.25 17559 -17875 -17875 -0.00093339 -0.00030478 0.00065718 1.4608e+05 2024-05-07 23:28:26,948 INFO [main.py:798]
{rank 0/64} MD step = 80600 step time: 00:00:00.164828 Performance: 74.534 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:28:33,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 16120 157.65 -400.23 17278 -17678 -17678 -0.00036193 -0.00062861 0.00093339 1.4627e+05 2024-05-07 23:28:48,934 INFO [main.py:798]
{rank 0/64} MD step = 80700 step time: 00:00:00.162670 Performance: 74.539 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:28:54,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80700 16140 160.78 -228.2 17621 -17849 -17849 -0.00091434 -0.00093339 0.00087624 1.4641e+05 2024-05-07 23:29:09,820 INFO [main.py:798]
{rank 0/64} MD step = 80800 step time: 00:00:00.148838 Performance: 74.548 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:29:16,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 16160 160.62 -110.91 17605 -17715 -17715 -0.00051431 -0.000781 0.0007048 1.4662e+05 2024-05-07 23:29:32,111 INFO [main.py:798]
{rank 0/64} MD step = 80900 step time: 00:00:00.151369 Performance: 74.552 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:29:37,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80900 16180 160.01 -27.463 17538 -17565 -17565 -0.00076195 -0.00076195 0.00059051 1.4682e+05 2024-05-07 23:29:51,868 INFO [main.py:798]
{rank 0/64} MD step = 81000 step time: 00:00:00.151603 Performance: 74.565 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:29:58,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 16200 158.19 -283.52 17338 -17621 -17621 -0.00026668 -0.00068575 0.00050003 1.4697e+05 2024-05-07 23:30:14,811 INFO [main.py:798]
{rank 0/64} MD step = 81100 step time: 00:00:00.149844 Performance: 74.566 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:30:20,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81100 16220 160.65 -144.95 17607 -17752 -17752 -0.00049527 -0.00075242 0.00072385 1.4716e+05 2024-05-07 23:30:36,615 INFO [main.py:798]
{rank 0/64} MD step = 81200 step time: 00:00:00.146128 Performance: 74.572 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-07 23:30:42,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81200 16240 160.95 -77.951 17641 -17719 -17719 -0.00093339 -0.00099053 0.00057146 1.4736e+05 2024-05-07 23:30:59,104 INFO [main.py:798]
{rank 0/64} MD step = 81300 step time: 00:00:00.155635 Performance: 74.575 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 23:31:04,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81300 16260 159.55 -305.49 17487 -17793 -17793 -0.00072385 -0.00080005 0.00072385 1.4759e+05 2024-05-07 23:31:20,461 INFO [main.py:798]
{rank 0/64} MD step = 81400 step time: 00:00:00.152949 Performance: 74.582 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 23:31:26,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81400 16280 159.03 -313.89 17430 -17744 -17744 -0.00086672 -0.00085719 0.0006667 1.4782e+05 2024-05-07 23:31:42,490 INFO [main.py:798]
{rank 0/64} MD step = 81500 step time: 00:00:00.154829 Performance: 74.586 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-07 23:32:19,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 162.01 92.556 17756 -17664 -17664 -0.00041907 -0.00064766 0.00026668 1.4796e+05 2024-05-07 23:32:34,830 INFO [main.py:798]
{rank 0/64} MD step = 81600 step time: 00:00:00.155466 Performance: 74.471 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-07 23:32:47,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81600 16320 160.68 -124.42 17611 -17736 -17736 -0.00038097 -0.00055241 0.00086195 1.4816e+05 2024-05-07 23:33:03,927 INFO [main.py:798]
{rank 0/64} MD step = 81700 step time: 00:00:00.154957 Performance: 74.448 ns/day 0.322 hours/ns 4.308 steps/s 2024-05-07 23:33:09,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81700 16340 159.06 -282.62 17434 -17716 -17716 -0.00099053 -0.00091434 0.00019049 1.4832e+05 2024-05-07 23:33:25,821 INFO [main.py:798]
{rank 0/64} MD step = 81800 step time: 00:00:00.149772 Performance: 74.453 ns/day 0.322 hours/ns 4.309 steps/s 2024-05-07 23:33:31,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 16360 159.57 -106.13 17489 -17595 -17595 -0.00069528 -0.00061908 0.00079052 1.4853e+05 2024-05-07 23:33:47,111 INFO [main.py:798]
{rank 0/64} MD step = 81900 step time: 00:00:00.151360 Performance: 74.461 ns/day 0.322 hours/ns 4.309 steps/s 2024-05-07 23:33:53,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81900 16380 159.26 -275.17 17455 -17730 -17730 -0.0003905 -0.00088576 0.00076195 1.4874e+05 2024-05-07 23:34:08,880 INFO [main.py:798]
{rank 0/64} MD step = 82000 step time: 00:00:00.152191 Performance: 74.466 ns/day 0.322 hours/ns 4.309 steps/s 2024-05-07 23:34:14,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 159.55 -336.34 17487 -17824 -17824 -0.00062861 -0.00046669 0.00064766 1.489e+05 2024-05-07 23:34:29,807 INFO [main.py:798]
{rank 0/64} MD step = 82100 step time: 00:00:00.155619 Performance: 74.475 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-07 23:34:35,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82100 16420 157.08 -313.96 17217 -17531 -17531 -0.00063813 -0.00036193 0.00080005 1.4908e+05 2024-05-07 23:34:51,303 INFO [main.py:798]
{rank 0/64} MD step = 82200 step time: 00:00:00.164738 Performance: 74.482 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-07 23:34:57,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 16440 157.7 -447.52 17284 -17732 -17732 -0.0010667 -0.00060003 0.00091434 1.4925e+05 2024-05-07 23:35:13,893 INFO [main.py:798]
{rank 0/64} MD step = 82300 step time: 00:00:00.159034 Performance: 74.484 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-07 23:35:19,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82300 16460 165.65 660.09 18156 -17496 -17496 -0.00080957 -0.00083814 0.00043812 1.4948e+05 2024-05-07 23:35:35,487 INFO [main.py:798]
{rank 0/64} MD step = 82400 step time: 00:00:00.164664 Performance: 74.491 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:35:40,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82400 16480 161.41 207.73 17691 -17483 -17483 -0.00083814 -0.00050479 0.00076195 1.4967e+05 2024-05-07 23:35:56,238 INFO [main.py:798]
{rank 0/64} MD step = 82500 step time: 00:00:00.199405 Performance: 74.500 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:36:04,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 158.43 -149.96 17365 -17515 -17515 -0.0009191 -0.00049527 0.00083814 1.4989e+05 2024-05-07 23:36:19,970 INFO [main.py:798]
{rank 0/64} MD step = 82600 step time: 00:00:00.164366 Performance: 74.498 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:36:27,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82600 16520 161.28 -131.69 17676 -17808 -17808 -0.00060956 -0.00049527 0.00019049 1.5002e+05 2024-05-07 23:36:42,380 INFO [main.py:798]
{rank 0/64} MD step = 82700 step time: 00:00:00.156889 Performance: 74.501 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:36:49,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82700 16540 160.25 -178.98 17564 -17743 -17743 -0.00049527 -0.00091434 0.00081909 1.5023e+05 2024-05-07 23:37:04,838 INFO [main.py:798]
{rank 0/64} MD step = 82800 step time: 00:00:00.148142 Performance: 74.504 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:37:10,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82800 16560 160.72 100.43 17615 -17514 -17514 -0.0004286 -0.0007048 0.00075242 1.5041e+05 2024-05-07 23:37:26,510 INFO [main.py:798]
{rank 0/64} MD step = 82900 step time: 00:00:00.145114 Performance: 74.510 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:37:31,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82900 16580 162.78 365.52 17841 -17476 -17476 -0.00062861 -0.00064766 0.00089529 1.506e+05 2024-05-07 23:37:47,823 INFO [main.py:798]
{rank 0/64} MD step = 83000 step time: 00:00:00.152806 Performance: 74.517 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:37:53,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 160.56 -17.888 17598 -17616 -17616 -0.00049527 -0.00093339 0.00041907 1.5076e+05 2024-05-07 23:38:09,482 INFO [main.py:798]
{rank 0/64} MD step = 83100 step time: 00:00:00.162684 Performance: 74.523 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:38:15,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83100 16620 161.74 -22.987 17727 -17750 -17750 -0.00057146 -0.00032383 0.00045717 1.5092e+05 2024-05-07 23:38:30,631 INFO [main.py:798]
{rank 0/64} MD step = 83200 step time: 00:00:00.137019 Performance: 74.531 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:38:46,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83200 16640 161.13 34.194 17660 -17626 -17626 -0.00053336 -0.00045717 0.00068575 1.5109e+05 2024-05-07 23:39:01,655 INFO [main.py:798]
{rank 0/64} MD step = 83300 step time: 00:00:00.149373 Performance: 74.501 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:39:07,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83300 16660 160.29 -172.17 17568 -17740 -17740 -0.00068575 -0.00080005 0.00080005 1.513e+05 2024-05-07 23:39:24,746 INFO [main.py:798]
{rank 0/64} MD step = 83400 step time: 00:00:00.155230 Performance: 74.501 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:39:29,926 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83400 16680 158.62 -269.18 17384 -17654 -17654 -0.00060956 -0.00034288 0.00085719 1.5151e+05 2024-05-07 23:39:46,632 INFO [main.py:798]
{rank 0/64} MD step = 83500 step time: 00:00:00.160898 Performance: 74.506 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:39:52,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 158.39 -415.1 17360 -17775 -17775 -0.00081909 -0.00093339 0.00047622 1.5168e+05 2024-05-07 23:40:09,044 INFO [main.py:798]
{rank 0/64} MD step = 83600 step time: 00:00:00.157081 Performance: 74.509 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:40:17,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83600 16720 159.24 -356.72 17452 -17809 -17809 -0.00068575 -0.00041907 0.00058099 1.5189e+05 2024-05-07 23:40:33,841 INFO [main.py:798]
{rank 0/64} MD step = 83700 step time: 00:00:00.137291 Performance: 74.503 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:40:39,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83700 16740 160.84 -12.463 17628 -17640 -17640 -0.00057146 -0.00060956 0.00060956 1.5211e+05 2024-05-07 23:40:56,231 INFO [main.py:798]
{rank 0/64} MD step = 83800 step time: 00:00:00.175544 Performance: 74.506 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:41:05,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83800 16760 159.25 -361.22 17454 -17815 -17815 -0.00083814 -0.00091434 0.00076195 1.5229e+05 2024-05-07 23:41:22,001 INFO [main.py:798]
{rank 0/64} MD step = 83900 step time: 00:00:00.159158 Performance: 74.496 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:41:29,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83900 16780 157.99 -512.16 17316 -17828 -17828 -0.00055241 -0.00057146 0.00095243 1.5251e+05 2024-05-07 23:41:45,488 INFO [main.py:798]
{rank 0/64} MD step = 84000 step time: 00:00:00.155452 Performance: 74.495 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:41:56,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 16800 159.08 -217.27 17435 -17652 -17652 -0.00055717 5.7146e-05 0.00045717 1.5266e+05 2024-05-07 23:42:12,034 INFO [main.py:798]
{rank 0/64} MD step = 84100 step time: 00:00:00.153420 Performance: 74.482 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-07 23:42:18,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84100 16820 160.2 -86.417 17558 -17645 -17645 -0.00040002 -0.00068575 0.00045717 1.5284e+05 2024-05-07 23:42:34,972 INFO [main.py:798]
{rank 0/64} MD step = 84200 step time: 00:00:00.161051 Performance: 74.483 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-07 23:42:42,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84200 16840 158.82 -368.25 17407 -17775 -17775 -0.00060956 -0.00060956 0.00049527 1.5302e+05 2024-05-07 23:42:58,279 INFO [main.py:798]
{rank 0/64} MD step = 84300 step time: 00:00:00.147558 Performance: 74.483 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-07 23:43:06,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 16860 160.23 117.01 17562 -17445 -17445 -0.000781 -0.00068575 0.00047622 1.5321e+05 2024-05-07 23:43:22,471 INFO [main.py:798]
{rank 0/64} MD step = 84400 step time: 00:00:00.141833 Performance: 74.479 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-07 23:43:28,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 16880 160.57 201.63 17599 -17397 -17397 -0.00072385 -0.00068575 0.00072385 1.5338e+05 2024-05-07 23:43:43,807 INFO [main.py:798]
{rank 0/64} MD step = 84500 step time: 00:00:00.172895 Performance: 74.486 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:43:49,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 158.42 -445.19 17363 -17808 -17808 -0.00041907 -0.0007048 0.00068575 1.5353e+05 2024-05-07 23:44:04,905 INFO [main.py:798]
{rank 0/64} MD step = 84600 step time: 00:00:00.160044 Performance: 74.494 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:44:11,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84600 16920 160.03 -106.52 17539 -17646 -17646 -0.00053336 -0.00041907 0.00057146 1.5372e+05 2024-05-07 23:44:26,957 INFO [main.py:798]
{rank 0/64} MD step = 84700 step time: 00:00:00.164799 Performance: 74.499 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:44:33,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84700 16940 160.73 -46.983 17617 -17664 -17664 -0.00068575 -0.00050479 0.00049527 1.5393e+05 2024-05-07 23:44:48,691 INFO [main.py:798]
{rank 0/64} MD step = 84800 step time: 00:00:00.170113 Performance: 74.504 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:44:55,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 16960 157.89 -442.35 17305 -17748 -17748 -0.00068575 -0.00045717 0.00053336 1.5406e+05 2024-05-07 23:45:11,548 INFO [main.py:798]
{rank 0/64} MD step = 84900 step time: 00:00:00.172976 Performance: 74.505 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:45:18,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 16980 159.33 -273.04 17462 -17735 -17735 -7.6195e-05 -0.0006667 0.00091434 1.5425e+05 2024-05-07 23:45:34,182 INFO [main.py:798]
{rank 0/64} MD step = 85000 step time: 00:00:00.170503 Performance: 74.507 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:45:42,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 158.77 -413.27 17401 -17814 -17814 -0.00093339 -0.00051431 0.00087624 1.5446e+05 2024-05-07 23:45:57,844 INFO [main.py:798]
{rank 0/64} MD step = 85100 step time: 00:00:00.169700 Performance: 74.506 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:46:05,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85100 17020 159.4 -209.13 17471 -17680 -17680 -0.00068575 -0.00095243 0.00082862 1.5464e+05 2024-05-07 23:46:21,509 INFO [main.py:798]
{rank 0/64} MD step = 85200 step time: 00:00:00.166759 Performance: 74.504 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:46:29,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 17040 159.67 -305.76 17500 -17806 -17806 -0.00041907 -0.00045717 0.00057146 1.548e+05 2024-05-07 23:46:45,602 INFO [main.py:798]
{rank 0/64} MD step = 85300 step time: 00:00:00.160391 Performance: 74.500 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:46:52,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 17060 159.88 -325.18 17523 -17848 -17848 -0.0006667 -0.00057146 0.00053336 1.5497e+05 2024-05-07 23:47:08,316 INFO [main.py:798]
{rank 0/64} MD step = 85400 step time: 00:00:00.152225 Performance: 74.502 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:47:15,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 17080 161.2 -305.56 17667 -17973 -17973 -0.00093339 -0.00047622 0.0010286 1.5515e+05 2024-05-07 23:47:31,297 INFO [main.py:798]
{rank 0/64} MD step = 85500 step time: 00:00:00.164043 Performance: 74.503 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:47:37,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 157.99 -388.65 17316 -17705 -17705 -0.00087624 -0.00051431 0.0003524 1.5535e+05 2024-05-07 23:47:52,865 INFO [main.py:798]
{rank 0/64} MD step = 85600 step time: 00:00:00.154418 Performance: 74.509 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:48:00,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85600 17120 160.21 -228.26 17559 -17788 -17788 -0.00068575 -0.00049527 0.00072385 1.5551e+05 2024-05-07 23:48:14,954 INFO [main.py:798]
{rank 0/64} MD step = 85700 step time: 00:00:00.145598 Performance: 74.513 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:48:21,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85700 17140 161.3 -127.64 17678 -17806 -17806 -0.00057146 -0.00068575 0.00041907 1.5564e+05 2024-05-07 23:48:36,983 INFO [main.py:798]
{rank 0/64} MD step = 85800 step time: 00:00:00.159300 Performance: 74.518 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:48:42,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85800 17160 159.56 -269.08 17488 -17757 -17757 -0.00057146 -0.00038097 0.00063813 1.5582e+05 2024-05-07 23:48:58,963 INFO [main.py:798]
{rank 0/64} MD step = 85900 step time: 00:00:00.162934 Performance: 74.522 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:49:07,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85900 17180 161.58 6.3429 17710 -17703 -17703 -0.00057146 -0.00073337 0.00083814 1.5601e+05 2024-05-07 23:49:23,515 INFO [main.py:798]
{rank 0/64} MD step = 86000 step time: 00:00:00.165803 Performance: 74.517 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:49:29,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 159.5 -347.76 17481 -17829 -17829 -0.0004286 -0.00080005 0.00064766 1.5625e+05 2024-05-07 23:49:45,209 INFO [main.py:798]
{rank 0/64} MD step = 86100 step time: 00:00:00.161791 Performance: 74.523 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:49:50,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86100 17220 160.79 -77.315 17623 -17701 -17701 -0.00087624 -0.00050479 0.00054289 1.5638e+05 2024-05-07 23:50:07,831 INFO [main.py:798]
{rank 0/64} MD step = 86200 step time: 00:00:00.159677 Performance: 74.525 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:50:16,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86200 17240 157.51 -200.87 17264 -17465 -17465 -0.00053336 -0.00099053 0.00034288 1.5653e+05 2024-05-07 23:50:32,084 INFO [main.py:798]
{rank 0/64} MD step = 86300 step time: 00:00:00.160684 Performance: 74.521 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:50:39,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 17260 159.87 -104.02 17522 -17626 -17626 -0.00061908 -0.0007048 0.00064766 1.5672e+05 2024-05-07 23:50:55,650 INFO [main.py:798]
{rank 0/64} MD step = 86400 step time: 00:00:00.156751 Performance: 74.519 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:51:01,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86400 17280 159.79 -141.62 17513 -17655 -17655 -0.00091434 -0.00030478 0.00032383 1.5695e+05 2024-05-07 23:51:17,842 INFO [main.py:798]
{rank 0/64} MD step = 86500 step time: 00:00:00.161529 Performance: 74.523 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:51:24,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 17300 159.79 -244.28 17513 -17758 -17758 -0.00068575 -0.00072385 0.00077147 1.5708e+05 2024-05-07 23:51:39,362 INFO [main.py:798]
{rank 0/64} MD step = 86600 step time: 00:00:00.167076 Performance: 74.529 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:51:43,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86600 17320 161.28 -72.986 17676 -17749 -17749 -0.00060956 -0.00095243 0.00076195 1.5722e+05 2024-05-07 23:51:59,802 INFO [main.py:798]
{rank 0/64} MD step = 86700 step time: 00:00:00.142374 Performance: 74.539 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:52:07,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86700 17340 160.87 -76.61 17632 -17708 -17708 -0.00079052 -0.0007048 0.00049527 1.5739e+05 2024-05-07 23:52:23,255 INFO [main.py:798]
{rank 0/64} MD step = 86800 step time: 00:00:00.160488 Performance: 74.538 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:52:29,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 17360 160.05 -301.09 17541 -17842 -17842 -0.00097148 -0.00060956 0.00091434 1.5756e+05 2024-05-07 23:52:44,814 INFO [main.py:798]
{rank 0/64} MD step = 86900 step time: 00:00:00.150038 Performance: 74.544 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:52:52,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86900 17380 159.56 -79.29 17488 -17568 -17568 -0.00095243 -0.00057146 0.0006667 1.5777e+05 2024-05-07 23:53:07,697 INFO [main.py:798]
{rank 0/64} MD step = 87000 step time: 00:00:00.145757 Performance: 74.546 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:53:14,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 17400 160 -184.89 17536 -17721 -17721 -0.00038097 -0.00049527 0.00076195 1.579e+05 2024-05-07 23:53:30,479 INFO [main.py:798]
{rank 0/64} MD step = 87100 step time: 00:00:00.146985 Performance: 74.547 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:53:38,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87100 17420 161.19 -39.602 17667 -17706 -17706 -0.00091434 -0.00073337 0.00076195 1.5804e+05 2024-05-07 23:53:54,438 INFO [main.py:798]
{rank 0/64} MD step = 87200 step time: 00:00:00.154513 Performance: 74.544 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:54:02,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87200 17440 158.47 -398.68 17368 -17767 -17767 -0.00059051 -0.00080005 0.00068575 1.5822e+05 2024-05-07 23:54:17,024 INFO [main.py:798]
{rank 0/64} MD step = 87300 step time: 00:00:00.138117 Performance: 74.546 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:54:25,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87300 17460 159.42 -306.33 17472 -17779 -17779 -0.00085719 -0.00053336 0.00038097 1.5841e+05 2024-05-07 23:54:41,677 INFO [main.py:798]
{rank 0/64} MD step = 87400 step time: 00:00:00.158980 Performance: 74.541 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-07 23:54:50,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 17480 160.8 -77.853 17624 -17702 -17702 -0.00045717 -0.0007048 0.00057146 1.5863e+05 2024-05-07 23:55:07,168 INFO [main.py:798]
{rank 0/64} MD step = 87500 step time: 00:00:00.159195 Performance: 74.532 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:55:12,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 159.76 -210.28 17509 -17720 -17720 -0.00021906 -0.00053336 0.00082862 1.5878e+05 2024-05-07 23:55:30,427 INFO [main.py:798]
{rank 0/64} MD step = 87600 step time: 00:00:00.163097 Performance: 74.532 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:55:46,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87600 17520 160.74 -99.64 17618 -17717 -17717 -0.00060956 -0.00033335 0.00043812 1.5892e+05 2024-05-07 23:56:02,056 INFO [main.py:798]
{rank 0/64} MD step = 87700 step time: 00:00:00.138413 Performance: 74.501 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:56:07,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87700 17540 160.71 -21.867 17614 -17635 -17635 -0.00049527 -0.00091434 0.00076195 1.5915e+05 2024-05-07 23:56:23,458 INFO [main.py:798]
{rank 0/64} MD step = 87800 step time: 00:00:00.161985 Performance: 74.508 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:56:32,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87800 17560 159.2 -184.76 17449 -17634 -17634 -0.00064766 -0.00038097 0.00034288 1.5932e+05 2024-05-07 23:56:47,132 INFO [main.py:798]
{rank 0/64} MD step = 87900 step time: 00:00:00.162916 Performance: 74.506 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:56:53,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87900 17580 161.14 -183.44 17661 -17844 -17844 -0.00049527 -0.00060956 0.00047622 1.5946e+05 2024-05-07 23:57:08,020 INFO [main.py:798]
{rank 0/64} MD step = 88000 step time: 00:00:00.148508 Performance: 74.514 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:57:14,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 17600 159.37 -203.86 17467 -17671 -17671 -0.00034288 -0.0007048 0.00087624 1.5962e+05 2024-05-07 23:57:29,401 INFO [main.py:798]
{rank 0/64} MD step = 88100 step time: 00:00:00.147389 Performance: 74.521 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-07 23:57:41,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88100 17620 159.29 -176.01 17458 -17634 -17634 -0.00038097 -0.00076195 0.00057146 1.5982e+05 2024-05-07 23:57:56,991 INFO [main.py:798]
{rank 0/64} MD step = 88200 step time: 00:00:00.151430 Performance: 74.505 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-07 23:58:05,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88200 17640 160.87 -179.82 17632 -17812 -17812 -0.00083814 -0.00045717 0.00047622 1.6003e+05 2024-05-07 23:58:20,883 INFO [main.py:798]
{rank 0/64} MD step = 88300 step time: 00:00:00.149518 Performance: 74.502 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:58:30,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88300 17660 161.86 119.32 17740 -17621 -17621 -0.00045717 -0.00038097 0.00068575 1.6021e+05 2024-05-07 23:58:46,484 INFO [main.py:798]
{rank 0/64} MD step = 88400 step time: 00:00:00.162813 Performance: 74.494 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:58:53,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88400 17680 161.13 -71.536 17660 -17732 -17732 -0.00045717 -0.00060956 0.00028573 1.604e+05 2024-05-07 23:59:09,713 INFO [main.py:798]
{rank 0/64} MD step = 88500 step time: 00:00:00.159418 Performance: 74.494 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:59:16,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 162.85 89.222 17849 -17760 -17760 -0.0007429 -0.00081909 0.00053336 1.6061e+05 2024-05-07 23:59:32,038 INFO [main.py:798]
{rank 0/64} MD step = 88600 step time: 00:00:00.160628 Performance: 74.497 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-07 23:59:39,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88600 17720 159.02 -515.33 17429 -17945 -17945 -0.00053336 -0.00051431 0.00045717 1.6073e+05 2024-05-07 23:59:56,032 INFO [main.py:798]
{rank 0/64} MD step = 88700 step time: 00:00:00.156490 Performance: 74.494 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:00:02,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88700 17740 158.64 -330.91 17387 -17718 -17718 -0.00038097 -0.00030478 0.00068575 1.6096e+05 2024-05-08 00:00:18,492 INFO [main.py:798]
{rank 0/64} MD step = 88800 step time: 00:00:00.158758 Performance: 74.497 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:00:26,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 17760 160.65 87.444 17607 -17520 -17520 -0.00059051 -0.00068575 0.00059051 1.6113e+05 2024-05-08 00:00:42,166 INFO [main.py:798]
{rank 0/64} MD step = 88900 step time: 00:00:00.161652 Performance: 74.495 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:00:48,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 17780 160.47 -189.74 17588 -17778 -17778 -0.00055241 -0.00064766 0.00060956 1.613e+05 2024-05-08 00:01:04,328 INFO [main.py:798]
{rank 0/64} MD step = 89000 step time: 00:00:00.163260 Performance: 74.499 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:01:12,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 17800 161.67 75.279 17720 -17644 -17644 -0.00091434 -0.0006667 0.00082862 1.6147e+05 2024-05-08 00:01:28,469 INFO [main.py:798]
{rank 0/64} MD step = 89100 step time: 00:00:00.164230 Performance: 74.495 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:01:34,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 17820 161.12 1.3635 17659 -17658 -17658 -0.00068575 -0.00079528 0.00040002 1.6169e+05 2024-05-08 00:01:49,224 INFO [main.py:798]
{rank 0/64} MD step = 89200 step time: 00:00:00.143596 Performance: 74.504 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-08 00:01:55,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 17840 161.51 -180.04 17702 -17882 -17882 -0.00065718 -0.00035716 0.00049527 1.6176e+05 2024-05-08 00:02:11,771 INFO [main.py:798]
{rank 0/64} MD step = 89300 step time: 00:00:00.152695 Performance: 74.506 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-08 00:02:19,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 17860 159.26 -41.036 17455 -17496 -17496 -0.00072385 -0.0007048 0.00041907 1.6196e+05 2024-05-08 00:02:35,166 INFO [main.py:798]
{rank 0/64} MD step = 89400 step time: 00:00:00.157490 Performance: 74.506 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-08 00:02:45,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89400 17880 159.26 -253.68 17456 -17709 -17709 -0.00053336 -0.00096196 0.00046669 1.6211e+05 2024-05-08 00:03:01,315 INFO [main.py:798]
{rank 0/64} MD step = 89500 step time: 00:00:00.159777 Performance: 74.495 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:03:07,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 161.22 -85.025 17669 -17754 -17754 -0.00091434 -0.00050003 0.00072385 1.6229e+05 2024-05-08 00:03:23,462 INFO [main.py:798]
{rank 0/64} MD step = 89600 step time: 00:00:00.160802 Performance: 74.499 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:03:30,459 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89600 17920 160.79 140.65 17623 -17482 -17482 -0.000781 -0.00068575 0.00085719 1.6245e+05 2024-05-08 00:03:46,747 INFO [main.py:798]
{rank 0/64} MD step = 89700 step time: 00:00:00.155713 Performance: 74.498 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:03:54,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89700 17940 159.63 -190.57 17495 -17686 -17686 -0.00036193 -0.00099053 0.0007048 1.6263e+05 2024-05-08 00:04:10,896 INFO [main.py:798]
{rank 0/64} MD step = 89800 step time: 00:00:00.159850 Performance: 74.495 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:04:28,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 17960 159.46 -272.71 17477 -17750 -17750 -0.00057146 -0.00083814 0.000781 1.6283e+05 2024-05-08 00:04:44,623 INFO [main.py:798]
{rank 0/64} MD step = 89900 step time: 00:00:00.147761 Performance: 74.457 ns/day 0.322 hours/ns 4.309 steps/s 2024-05-08 00:04:51,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89900 17980 158.63 -135.97 17386 -17522 -17522 -0.00032383 -0.00083814 0.00064766 1.6301e+05 2024-05-08 00:05:07,132 INFO [main.py:798]
{rank 0/64} MD step = 90000 step time: 00:00:00.143157 Performance: 74.460 ns/day 0.322 hours/ns 4.309 steps/s 2024-05-08 00:05:11,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 162.54 148.49 17814 -17666 -17666 -0.00060956 -0.00053336 0.00060956 1.6315e+05 2024-05-08 00:05:28,536 INFO [main.py:798]
{rank 0/64} MD step = 90100 step time: 00:00:00.142330 Performance: 74.466 ns/day 0.322 hours/ns 4.309 steps/s 2024-05-08 00:05:33,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 18020 159.85 -193.51 17519 -17713 -17713 -0.00053336 -0.00057146 0.00076195 1.633e+05 2024-05-08 00:05:48,895 INFO [main.py:798]
{rank 0/64} MD step = 90200 step time: 00:00:00.164516 Performance: 74.476 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:05:53,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90200 18040 157.94 -270.19 17310 -17580 -17580 -0.00058099 -0.00049527 0.00049527 1.6351e+05 2024-05-08 00:06:09,656 INFO [main.py:798]
{rank 0/64} MD step = 90300 step time: 00:00:00.145934 Performance: 74.485 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:06:15,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90300 18060 161.51 71.02 17701 -17630 -17630 -0.00080005 -0.00081909 0.0006667 1.6369e+05 2024-05-08 00:06:31,205 INFO [main.py:798]
{rank 0/64} MD step = 90400 step time: 00:00:00.151791 Performance: 74.491 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:06:37,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90400 18080 162.29 68.003 17788 -17720 -17720 -0.00045717 -0.00060956 0.00072385 1.6386e+05 2024-05-08 00:06:53,621 INFO [main.py:798]
{rank 0/64} MD step = 90500 step time: 00:00:00.158330 Performance: 74.494 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:07:01,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 18100 160.16 -74.001 17553 -17627 -17627 -0.00055241 -0.00072385 0.00053336 1.6407e+05 2024-05-08 00:07:16,685 INFO [main.py:798]
{rank 0/64} MD step = 90600 step time: 00:00:00.143879 Performance: 74.494 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:07:28,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90600 18120 160.25 -273.72 17563 -17837 -17837 -0.00097148 -0.00058099 0.00050479 1.6423e+05 2024-05-08 00:07:43,798 INFO [main.py:798]
{rank 0/64} MD step = 90700 step time: 00:00:00.169204 Performance: 74.480 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:07:49,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90700 18140 160.02 -353.95 17538 -17892 -17892 -0.00041907 -0.00068575 0.00080005 1.6438e+05 2024-05-08 00:08:05,024 INFO [main.py:798]
{rank 0/64} MD step = 90800 step time: 00:00:00.164379 Performance: 74.487 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:08:11,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90800 18160 161.05 138 17651 -17513 -17513 -0.00095243 -0.00089529 0.00038097 1.6458e+05 2024-05-08 00:08:26,896 INFO [main.py:798]
{rank 0/64} MD step = 90900 step time: 00:00:00.160489 Performance: 74.492 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:08:32,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90900 18180 158.98 -134.7 17424 -17559 -17559 -0.00047622 -0.00038097 0.00095243 1.6477e+05 2024-05-08 00:08:48,649 INFO [main.py:798]
{rank 0/64} MD step = 91000 step time: 00:00:00.158215 Performance: 74.497 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:08:53,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 161 20.73 17646 -17626 -17626 -0.00079052 -0.00087624 0.00062861 1.6499e+05 2024-05-08 00:09:09,766 INFO [main.py:798]
{rank 0/64} MD step = 91100 step time: 00:00:00.157648 Performance: 74.504 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-08 00:09:15,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91100 18220 159.88 -154.02 17523 -17677 -17677 -0.00072385 -0.00099053 0.00049527 1.6515e+05 2024-05-08 00:09:31,366 INFO [main.py:798]
{rank 0/64} MD step = 91200 step time: 00:00:00.146219 Performance: 74.510 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-08 00:09:37,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91200 18240 160.03 -17.054 17539 -17556 -17556 -0.00030478 -0.00045717 0.00045717 1.6529e+05 2024-05-08 00:09:52,907 INFO [main.py:798]
{rank 0/64} MD step = 91300 step time: 00:00:00.142500 Performance: 74.516 ns/day 0.322 hours/ns 4.312 steps/s 2024-05-08 00:09:59,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91300 18260 160.76 -103.16 17620 -17723 -17723 -0.00064766 -0.000781 0.00060956 1.6547e+05 2024-05-08 00:10:13,979 INFO [main.py:798]
{rank 0/64} MD step = 91400 step time: 00:00:00.158434 Performance: 74.523 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-08 00:10:18,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91400 18280 160.96 -191.3 17641 -17832 -17832 -0.00076195 -0.00038097 0.00034288 1.656e+05 2024-05-08 00:10:34,236 INFO [main.py:798]
{rank 0/64} MD step = 91500 step time: 00:00:00.155289 Performance: 74.534 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-08 00:10:39,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 159.59 -298.06 17492 -17790 -17790 -0.00055241 -0.00083814 0.00087624 1.6584e+05 2024-05-08 00:10:54,737 INFO [main.py:798]
{rank 0/64} MD step = 91600 step time: 00:00:00.141227 Performance: 74.543 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:11:01,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91600 18320 158.15 -274.62 17334 -17609 -17609 -0.00095243 -0.00093339 0.00031907 1.66e+05 2024-05-08 00:11:17,052 INFO [main.py:798]
{rank 0/64} MD step = 91700 step time: 00:00:00.154890 Performance: 74.546 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:11:23,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91700 18340 159.92 -282.62 17528 -17810 -17810 -0.00068575 -0.00045717 0.00093339 1.6614e+05 2024-05-08 00:11:39,355 INFO [main.py:798]
{rank 0/64} MD step = 91800 step time: 00:00:00.153942 Performance: 74.549 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:11:46,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91800 18360 158.22 -442.31 17341 -17783 -17783 -0.00040002 -0.00087624 0.00056194 1.6631e+05 2024-05-08 00:12:02,194 INFO [main.py:798]
{rank 0/64} MD step = 91900 step time: 00:00:00.148772 Performance: 74.550 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:12:09,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 18380 161.51 -40.612 17702 -17743 -17743 -0.00096196 -0.00085719 0.00045717 1.6654e+05 2024-05-08 00:12:25,083 INFO [main.py:798]
{rank 0/64} MD step = 92000 step time: 00:00:00.151753 Performance: 74.551 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:12:32,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 158.59 -249.5 17382 -17632 -17632 -0.00060956 -0.00062384 0.00064766 1.667e+05 2024-05-08 00:12:48,473 INFO [main.py:798]
{rank 0/64} MD step = 92100 step time: 00:00:00.157755 Performance: 74.551 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:12:53,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92100 18420 161.32 -67.953 17681 -17749 -17749 -0.00059051 -0.00060956 0.00083814 1.669e+05 2024-05-08 00:13:09,825 INFO [main.py:798]
{rank 0/64} MD step = 92200 step time: 00:00:00.151116 Performance: 74.557 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:13:16,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92200 18440 157.41 -369.13 17252 -17621 -17621 -0.00049527 -0.00051431 0.00087624 1.6714e+05 2024-05-08 00:13:32,539 INFO [main.py:798]
{rank 0/64} MD step = 92300 step time: 00:00:00.161910 Performance: 74.559 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:13:40,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92300 18460 160.4 86.35 17580 -17494 -17494 -0.00085719 -0.00037145 0.00034288 1.6727e+05 2024-05-08 00:13:56,794 INFO [main.py:798]
{rank 0/64} MD step = 92400 step time: 00:00:00.159400 Performance: 74.555 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:14:05,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92400 18480 160.16 -257.26 17553 -17811 -17811 -0.00047622 -0.00057146 0.00036431 1.6741e+05 2024-05-08 00:14:21,677 INFO [main.py:798]
{rank 0/64} MD step = 92500 step time: 00:00:00.160252 Performance: 74.549 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:14:29,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 18500 158.76 -171.04 17400 -17571 -17571 -0.00080005 -0.00049527 0.00080005 1.6758e+05 2024-05-08 00:14:44,198 INFO [main.py:798]
{rank 0/64} MD step = 92600 step time: 00:00:00.159665 Performance: 74.551 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:14:52,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92600 18520 158.03 -238.26 17320 -17559 -17559 -0.00036193 -0.00068575 0.00076195 1.6775e+05 2024-05-08 00:15:07,881 INFO [main.py:798]
{rank 0/64} MD step = 92700 step time: 00:00:00.153716 Performance: 74.549 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:15:15,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 18540 160.84 -120.26 17629 -17749 -17749 -0.0010477 -0.00062861 0.00069528 1.6793e+05 2024-05-08 00:15:31,274 INFO [main.py:798]
{rank 0/64} MD step = 92800 step time: 00:00:00.145759 Performance: 74.549 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:15:37,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92800 18560 160.47 -211.86 17587 -17799 -17799 -0.00060956 -0.00038097 0.00072385 1.6808e+05 2024-05-08 00:15:52,863 INFO [main.py:798]
{rank 0/64} MD step = 92900 step time: 00:00:00.141800 Performance: 74.554 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:15:59,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92900 18580 161.48 117.52 17698 -17581 -17581 -0.00045717 -0.00068575 0.00068575 1.683e+05 2024-05-08 00:16:15,180 INFO [main.py:798]
{rank 0/64} MD step = 93000 step time: 00:00:00.156318 Performance: 74.557 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:16:21,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 18600 158.17 -410.08 17335 -17745 -17745 -0.00064766 -0.00038097 0.00060956 1.6847e+05 2024-05-08 00:16:38,998 INFO [main.py:798]
{rank 0/64} MD step = 93100 step time: 00:00:00.148678 Performance: 74.555 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:16:44,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93100 18620 158.53 -453.06 17375 -17828 -17828 -0.0007429 -0.00081433 0.00075242 1.6864e+05 2024-05-08 00:17:00,351 INFO [main.py:798]
{rank 0/64} MD step = 93200 step time: 00:00:00.155977 Performance: 74.561 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:17:07,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93200 18640 162.12 70.867 17768 -17698 -17698 -0.0007048 -0.00072385 0.00095243 1.6885e+05 2024-05-08 00:17:22,833 INFO [main.py:798]
{rank 0/64} MD step = 93300 step time: 00:00:00.157890 Performance: 74.564 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:17:29,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93300 18660 162.4 -49.293 17799 -17849 -17849 -0.00081909 -0.0007048 0.00053336 1.6901e+05 2024-05-08 00:17:45,426 INFO [main.py:798]
{rank 0/64} MD step = 93400 step time: 00:00:00.163616 Performance: 74.566 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:17:53,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93400 18680 161.1 -81.126 17656 -17737 -17737 -0.00081909 -0.00076195 0.00091434 1.692e+05 2024-05-08 00:18:09,846 INFO [main.py:798]
{rank 0/64} MD step = 93500 step time: 00:00:00.154004 Performance: 74.561 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:18:17,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 18700 160.2 -180.99 17558 -17739 -17739 -0.00062861 -0.00059051 0.00067623 1.694e+05 2024-05-08 00:18:32,938 INFO [main.py:798]
{rank 0/64} MD step = 93600 step time: 00:00:00.155606 Performance: 74.562 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:18:40,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93600 18720 158.94 -427.13 17420 -17847 -17847 -0.00045717 -0.00052384 0.00019049 1.6956e+05 2024-05-08 00:18:56,207 INFO [main.py:798]
{rank 0/64} MD step = 93700 step time: 00:00:00.181686 Performance: 74.561 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:19:04,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93700 18740 159.96 -229.19 17532 -17761 -17761 -0.00068575 -0.00057146 0.00038097 1.6975e+05 2024-05-08 00:19:18,973 INFO [main.py:798]
{rank 0/64} MD step = 93800 step time: 00:00:00.146182 Performance: 74.563 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:19:25,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 18760 161.45 36.775 17695 -17658 -17658 -0.00045717 -0.0007429 0.00057146 1.6995e+05 2024-05-08 00:19:40,325 INFO [main.py:798]
{rank 0/64} MD step = 93900 step time: 00:00:00.140367 Performance: 74.569 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:19:45,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 18780 161.01 -18.797 17647 -17665 -17665 -0.00045717 -0.00047622 0.00072385 1.7015e+05 2024-05-08 00:20:01,203 INFO [main.py:798]
{rank 0/64} MD step = 94000 step time: 00:00:00.149066 Performance: 74.577 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-08 00:20:07,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 160.11 -99.453 17548 -17647 -17647 -0.00095243 -0.00055241 0.00060003 1.7038e+05 2024-05-08 00:20:22,663 INFO [main.py:798]
{rank 0/64} MD step = 94100 step time: 00:00:00.152214 Performance: 74.583 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-08 00:20:29,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 18820 164.48 332.67 18027 -17694 -17694 -0.00051431 -0.00059051 0.00044764 1.7048e+05 2024-05-08 00:20:45,056 INFO [main.py:798]
{rank 0/64} MD step = 94200 step time: 00:00:00.162139 Performance: 74.585 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-08 00:20:52,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94200 18840 158.38 -336.59 17359 -17696 -17696 -0.00076195 -0.00091434 0.00083814 1.7066e+05 2024-05-08 00:21:07,907 INFO [main.py:798]
{rank 0/64} MD step = 94300 step time: 00:00:00.154054 Performance: 74.586 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-08 00:21:17,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94300 18860 158.38 -446.56 17359 -17805 -17805 -0.00054289 -0.000781 0.00051431 1.7081e+05 2024-05-08 00:21:33,475 INFO [main.py:798]
{rank 0/64} MD step = 94400 step time: 00:00:00.154949 Performance: 74.578 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-08 00:21:43,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94400 18880 159.21 -231 17449 -17680 -17680 -0.00036193 -0.0010477 0.00055241 1.7102e+05 2024-05-08 00:21:59,365 INFO [main.py:798]
{rank 0/64} MD step = 94500 step time: 00:00:00.153039 Performance: 74.569 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:22:07,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 159.67 -172.72 17500 -17673 -17673 -0.00060956 -0.00053336 0.00076195 1.7119e+05 2024-05-08 00:22:23,245 INFO [main.py:798]
{rank 0/64} MD step = 94600 step time: 00:00:00.149275 Performance: 74.567 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:22:31,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94600 18920 156.67 -381.58 17171 -17552 -17552 -0.00045717 -0.00032383 0.00090481 1.7135e+05 2024-05-08 00:22:46,503 INFO [main.py:798]
{rank 0/64} MD step = 94700 step time: 00:00:00.144974 Performance: 74.566 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:22:52,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94700 18940 163.55 356.16 17925 -17569 -17569 -0.00045717 -0.00077147 0.00063813 1.7154e+05 2024-05-08 00:23:08,207 INFO [main.py:798]
{rank 0/64} MD step = 94800 step time: 00:00:00.152922 Performance: 74.571 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:23:15,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 18960 162.06 213.68 17762 -17548 -17548 -0.00068575 -0.00087624 0.00076195 1.7174e+05 2024-05-08 00:23:30,718 INFO [main.py:798]
{rank 0/64} MD step = 94900 step time: 00:00:00.145320 Performance: 74.574 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-08 00:23:38,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94900 18980 159.22 -73.39 17451 -17524 -17524 -0.00057146 -0.00068575 0.00040955 1.7194e+05 2024-05-08 00:23:53,325 INFO [main.py:798]
{rank 0/64} MD step = 95000 step time: 00:00:00.142712 Performance: 74.575 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-08 00:23:59,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 19000 157.99 -349.17 17316 -17665 -17665 -0.00068575 -0.00049527 0.00068575 1.721e+05 2024-05-08 00:24:15,674 INFO [main.py:798]
{rank 0/64} MD step = 95100 step time: 00:00:00.147930 Performance: 74.578 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-08 00:24:24,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95100 19020 157.67 -313.91 17281 -17595 -17595 -0.00047622 -0.00083814 0.00099053 1.7232e+05 2024-05-08 00:24:39,188 INFO [main.py:798]
{rank 0/64} MD step = 95200 step time: 00:00:00.146159 Performance: 74.577 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-08 00:24:48,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 19040 159.64 -264.19 17496 -17761 -17761 -0.00055241 -0.00064766 0.00049527 1.7242e+05 2024-05-08 00:25:05,061 INFO [main.py:798]
{rank 0/64} MD step = 95300 step time: 00:00:00.161914 Performance: 74.568 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:25:12,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95300 19060 162.88 55.061 17852 -17797 -17797 -0.00049527 -0.0007429 0.00076195 1.7259e+05 2024-05-08 00:25:26,672 INFO [main.py:798]
{rank 0/64} MD step = 95400 step time: 00:00:00.154944 Performance: 74.573 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-08 00:25:33,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95400 19080 159.28 -249.33 17458 -17707 -17707 -0.00059051 -0.00038097 0.00043812 1.7277e+05 2024-05-08 00:25:48,454 INFO [main.py:798]
{rank 0/64} MD step = 95500 step time: 00:00:00.153343 Performance: 74.578 ns/day 0.322 hours/ns 4.316 steps/s 2024-05-08 00:26:01,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 162.23 52.835 17780 -17727 -17727 -0.00090481 -0.00048574 0.00060956 1.7296e+05 2024-05-08 00:26:15,978 INFO [main.py:798]
{rank 0/64} MD step = 95600 step time: 00:00:00.158488 Performance: 74.563 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:26:24,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95600 19120 159.57 -182.49 17489 -17671 -17671 -0.00076195 -0.00080005 0.00049527 1.7311e+05 2024-05-08 00:26:39,289 INFO [main.py:798]
{rank 0/64} MD step = 95700 step time: 00:00:00.149853 Performance: 74.563 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:26:50,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95700 19140 160.05 -211.04 17542 -17753 -17753 -0.00081909 -0.0007048 0.00028573 1.732e+05 2024-05-08 00:27:08,008 INFO [main.py:798]
{rank 0/64} MD step = 95800 step time: 00:00:00.161319 Performance: 74.544 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:27:14,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95800 19160 161.76 32.361 17729 -17696 -17696 -0.00072385 -0.00095243 0.00032383 1.7339e+05 2024-05-08 00:27:29,456 INFO [main.py:798]
{rank 0/64} MD step = 95900 step time: 00:00:00.152292 Performance: 74.550 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:27:35,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95900 19180 161.5 133.74 17701 -17567 -17567 -0.0007429 -0.00099053 0.00049527 1.7361e+05 2024-05-08 00:27:52,553 INFO [main.py:798]
{rank 0/64} MD step = 96000 step time: 00:00:00.153511 Performance: 74.550 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:28:00,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 19200 160.39 -195.68 17579 -17775 -17775 -0.00076195 -0.00095243 0.0006667 1.7375e+05 2024-05-08 00:28:15,600 INFO [main.py:798]
{rank 0/64} MD step = 96100 step time: 00:00:00.140293 Performance: 74.551 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:28:22,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96100 19220 160.48 -64.006 17589 -17653 -17653 -0.00076195 -0.00095243 0.00041907 1.7397e+05 2024-05-08 00:28:38,144 INFO [main.py:798]
{rank 0/64} MD step = 96200 step time: 00:00:00.160195 Performance: 74.553 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:28:43,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 19240 161.32 -91.771 17681 -17773 -17773 -0.00060956 -0.00053336 0.00044764 1.7412e+05 2024-05-08 00:28:59,158 INFO [main.py:798]
{rank 0/64} MD step = 96300 step time: 00:00:00.143606 Performance: 74.560 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:29:06,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96300 19260 158.9 -151.86 17416 -17567 -17567 -0.00076195 -0.00049527 0.00047622 1.7429e+05 2024-05-08 00:29:21,735 INFO [main.py:798]
{rank 0/64} MD step = 96400 step time: 00:00:00.157126 Performance: 74.562 ns/day 0.322 hours/ns 4.315 steps/s 2024-05-08 00:29:27,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 19280 158.38 -243.21 17359 -17602 -17602 -0.0007048 -0.00041907 0.00060003 1.7447e+05 2024-05-08 00:29:57,311 INFO [main.py:798]
{rank 0/64} MD step = 96500 step time: 00:00:00.163750 Performance: 74.521 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-08 00:30:03,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 159.8 -173.77 17515 -17689 -17689 -0.0006667 -0.00036193 0.00064766 1.7459e+05 2024-05-08 00:30:19,070 INFO [main.py:798]
{rank 0/64} MD step = 96600 step time: 00:00:00.154668 Performance: 74.525 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-08 00:30:25,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96600 19320 162.09 -75.227 17765 -17840 -17840 -0.00030478 -0.0007429 0.00097148 1.7478e+05 2024-05-08 00:30:40,592 INFO [main.py:798]
{rank 0/64} MD step = 96700 step time: 00:00:00.158609 Performance: 74.531 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-08 00:30:47,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96700 19340 159.76 -75.925 17510 -17586 -17586 -0.00053336 -0.00041907 0.00076195 1.7499e+05 2024-05-08 00:31:03,452 INFO [main.py:798]
{rank 0/64} MD step = 96800 step time: 00:00:00.153613 Performance: 74.532 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-08 00:31:11,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 19360 157.58 -540.64 17271 -17811 -17811 -0.00091434 -0.00068575 0.00076195 1.7514e+05 2024-05-08 00:31:26,939 INFO [main.py:798]
{rank 0/64} MD step = 96900 step time: 00:00:00.149649 Performance: 74.531 ns/day 0.322 hours/ns 4.313 steps/s 2024-05-08 00:31:32,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96900 19380 162.56 271.69 17816 -17545 -17545 -0.00083814 -0.00041907 0.00038097 1.7536e+05 2024-05-08 00:31:47,817 INFO [main.py:798]
{rank 0/64} MD step = 97000 step time: 00:00:00.159784 Performance: 74.539 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:31:54,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 160.43 11.494 17584 -17572 -17572 -0.00059051 -0.00051431 0.00083814 1.7552e+05 2024-05-08 00:32:09,970 INFO [main.py:798]
{rank 0/64} MD step = 97100 step time: 00:00:00.158905 Performance: 74.542 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:32:15,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 19420 159.98 -83.525 17534 -17618 -17618 -0.00055241 -0.00091434 0.00049527 1.7572e+05 2024-05-08 00:32:31,917 INFO [main.py:798]
{rank 0/64} MD step = 97200 step time: 00:00:00.164622 Performance: 74.546 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:32:41,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97200 19440 162.3 56.109 17789 -17732 -17732 -0.00091434 -0.00087624 0.00038097 1.7589e+05 2024-05-08 00:32:56,915 INFO [main.py:798]
{rank 0/64} MD step = 97300 step time: 00:00:00.147127 Performance: 74.540 ns/day 0.322 hours/ns 4.314 steps/s 2024-05-08 00:33:19,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97300 19460 164.2 168.13 17997 -17829 -17829 -0.00076195 -0.00053336 0.00085719 1.7607e+05 2024-05-08 00:33:34,233 INFO [main.py:798]
{rank 0/64} MD step = 97400 step time: 00:00:00.149930 Performance: 74.494 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:33:43,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97400 19480 157.12 -546.26 17220 -17766 -17766 -0.00072385 -0.00076195 0.00045717 1.7623e+05 2024-05-08 00:33:58,551 INFO [main.py:798]
{rank 0/64} MD step = 97500 step time: 00:00:00.148157 Performance: 74.490 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:34:05,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 19500 159.13 -346.25 17441 -17787 -17787 -0.00060956 -0.00091434 0.00080005 1.7644e+05 2024-05-08 00:34:20,561 INFO [main.py:798]
{rank 0/64} MD step = 97600 step time: 00:00:00.143121 Performance: 74.494 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:34:27,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97600 19520 160.48 -95.158 17589 -17684 -17684 -0.00087624 -0.0011239 0.00038097 1.7662e+05 2024-05-08 00:34:43,063 INFO [main.py:798]
{rank 0/64} MD step = 97700 step time: 00:00:00.145751 Performance: 74.496 ns/day 0.322 hours/ns 4.311 steps/s 2024-05-08 00:34:58,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 19540 159.87 -165.56 17522 -17687 -17687 -0.00060956 -0.00045717 0.00095243 1.7679e+05 2024-05-08 00:35:12,567 INFO [main.py:798]
{rank 0/64} MD step = 97800 step time: 00:00:00.146062 Performance: 74.475 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:35:21,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97800 19560 162.78 160.98 17841 -17680 -17680 -0.0006667 -0.00089529 0.00027621 1.7696e+05 2024-05-08 00:35:35,700 INFO [main.py:798]
{rank 0/64} MD step = 97900 step time: 00:00:00.141949 Performance: 74.476 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:35:44,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97900 19580 159.13 -47.666 17441 -17489 -17489 -0.00080005 -0.00080957 0.00043812 1.7714e+05 2024-05-08 00:35:59,165 INFO [main.py:798]
{rank 0/64} MD step = 98000 step time: 00:00:00.150984 Performance: 74.475 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:36:07,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 19600 158.67 -381.74 17391 -17773 -17773 -0.00040955 -0.00052384 0.0003524 1.7728e+05 2024-05-08 00:36:22,394 INFO [main.py:798]
{rank 0/64} MD step = 98100 step time: 00:00:00.150348 Performance: 74.475 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:36:30,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98100 19620 162.6 -55.698 17821 -17877 -17877 -0.00060956 -0.00076195 0.00091434 1.7742e+05 2024-05-08 00:36:45,922 INFO [main.py:798]
{rank 0/64} MD step = 98200 step time: 00:00:00.160665 Performance: 74.474 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:36:54,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98200 19640 161.76 -48.429 17729 -17778 -17778 -0.0010667 -0.00041907 0.00064766 1.7763e+05 2024-05-08 00:37:09,006 INFO [main.py:798]
{rank 0/64} MD step = 98300 step time: 00:00:00.159946 Performance: 74.474 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:37:16,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 19660 160.6 -29.732 17602 -17632 -17632 -0.00089529 -0.00081909 0.00041907 1.7778e+05 2024-05-08 00:37:31,995 INFO [main.py:798]
{rank 0/64} MD step = 98400 step time: 00:00:00.156581 Performance: 74.475 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:37:38,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98400 19680 161.31 -234.63 17679 -17914 -17914 -0.00096196 -0.00049527 0.00045717 1.7794e+05 2024-05-08 00:37:53,808 INFO [main.py:798]
{rank 0/64} MD step = 98500 step time: 00:00:00.160999 Performance: 74.479 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:38:00,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 157.93 -485.08 17310 -17795 -17795 -0.00081433 -0.00064766 0.00060003 1.7812e+05 2024-05-08 00:38:15,359 INFO [main.py:798]
{rank 0/64} MD step = 98600 step time: 00:00:00.143590 Performance: 74.485 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:38:24,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98600 19720 160.6 69.999 17602 -17532 -17532 -0.00081909 -0.00057146 0.00068575 1.7824e+05 2024-05-08 00:38:39,447 INFO [main.py:798]
{rank 0/64} MD step = 98700 step time: 00:00:00.156066 Performance: 74.482 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:38:48,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98700 19740 157.62 -315.55 17275 -17591 -17591 -0.00060956 -0.00055241 0.0007048 1.7848e+05 2024-05-08 00:39:03,932 INFO [main.py:798]
{rank 0/64} MD step = 98800 step time: 00:00:00.165658 Performance: 74.477 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:39:12,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98800 19760 160.38 -193.19 17578 -17771 -17771 -0.00062861 -0.00059051 0.00062861 1.7865e+05 2024-05-08 00:39:28,367 INFO [main.py:798]
{rank 0/64} MD step = 98900 step time: 00:00:00.152769 Performance: 74.473 ns/day 0.322 hours/ns 4.310 steps/s 2024-05-08 00:39:35,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 19780 160.93 -11.932 17638 -17650 -17650 -0.00099053 -0.00045717 0.00053336 1.7885e+05 2024-05-08 00:39:56,276 INFO [main.py:798]
{rank 0/64} MD step = 99000 step time: 00:00:00.170673 Performance: 74.458 ns/day 0.322 hours/ns 4.309 steps/s 2024-05-08 00:40:55,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 19800 159.06 -249.15 17433 -17682 -17682 -0.00064766 -0.00057146 0.00049527 1.7902e+05 2024-05-08 00:41:11,137 INFO [main.py:798]
{rank 0/64} MD step = 99100 step time: 00:00:00.154725 Performance: 74.291 ns/day 0.323 hours/ns 4.299 steps/s 2024-05-08 00:41:58,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 19820 163.44 138.98 17913 -17774 -17774 -0.00087624 -0.00068575 0.00083814 1.792e+05 2024-05-08 00:42:13,228 INFO [main.py:798]
{rank 0/64} MD step = 99200 step time: 00:00:00.138852 Performance: 74.167 ns/day 0.324 hours/ns 4.292 steps/s 2024-05-08 00:42:31,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99200 19840 157.69 -273.51 17283 -17557 -17557 -0.00088576 -0.0011429 0.00055241 1.7937e+05 2024-05-08 00:42:46,532 INFO [main.py:798]
{rank 0/64} MD step = 99300 step time: 00:00:00.152948 Performance: 74.135 ns/day 0.324 hours/ns 4.290 steps/s 2024-05-08 00:42:55,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99300 19860 161.63 171.07 17714 -17543 -17543 -0.00036193 -0.00060956 0.00057146 1.7952e+05 2024-05-08 00:43:10,781 INFO [main.py:798]
{rank 0/64} MD step = 99400 step time: 00:00:00.144815 Performance: 74.131 ns/day 0.324 hours/ns 4.290 steps/s 2024-05-08 00:43:18,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99400 19880 158.96 -279.75 17423 -17702 -17702 -0.00083814 -0.00015239 0.0010286 1.7975e+05 2024-05-08 00:43:33,256 INFO [main.py:798]
{rank 0/64} MD step = 99500 step time: 00:00:00.148237 Performance: 74.134 ns/day 0.324 hours/ns 4.290 steps/s 2024-05-08 00:43:44,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 19900 158.86 -278.38 17411 -17690 -17690 -0.00041907 -0.00050479 0.00058099 1.7989e+05 2024-05-08 00:43:59,559 INFO [main.py:798]
{rank 0/64} MD step = 99600 step time: 00:00:00.146922 Performance: 74.125 ns/day 0.324 hours/ns 4.290 steps/s 2024-05-08 00:44:18,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99600 19920 160.14 -216.8 17551 -17768 -17768 -0.00043812 -0.00067623 0.00076195 1.8004e+05 2024-05-08 00:44:34,066 INFO [main.py:798]
{rank 0/64} MD step = 99700 step time: 00:00:00.145209 Performance: 74.089 ns/day 0.324 hours/ns 4.288 steps/s 2024-05-08 00:44:42,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 19940 159.77 -177.73 17511 -17689 -17689 -0.00072385 -0.00072385 0.00076195 1.8027e+05 2024-05-08 00:44:58,418 INFO [main.py:798]
{rank 0/64} MD step = 99800 step time: 00:00:00.155124 Performance: 74.086 ns/day 0.324 hours/ns 4.287 steps/s 2024-05-08 00:45:06,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99800 19960 162.29 257.24 17788 -17530 -17530 -0.00080005 -0.00064766 0.00080005 1.8047e+05 2024-05-08 00:45:22,365 INFO [main.py:798]
{rank 0/64} MD step = 99900 step time: 00:00:00.157674 Performance: 74.084 ns/day 0.324 hours/ns 4.287 steps/s 2024-05-08 00:45:31,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99900 19980 159.29 -276.23 17458 -17735 -17735 -0.00064766 -0.00053336 0.00057146 1.8061e+05 2024-05-08 00:45:47,275 INFO [main.py:798]
{rank 0/64} MD step = 100000 step time: 00:00:00.165645 Performance: 74.079 ns/day 0.324 hours/ns 4.287 steps/s 2024-05-08 00:45:57,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 20000 162.89 186.24 17853 -17666 -17666 -0.00057146 -0.00089529 0.0007048 1.8075e+05 2024-05-08 00:46:13,073 INFO [main.py:798]
{rank 0/64} MD step = 100100 step time: 00:00:00.158811 Performance: 74.071 ns/day 0.324 hours/ns 4.287 steps/s 2024-05-08 00:46:21,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100100 20020 157.59 -543.35 17273 -17816 -17816 -0.00055241 -0.00049527 0.00085719 1.8093e+05 2024-05-08 00:46:36,880 INFO [main.py:798]
{rank 0/64} MD step = 100200 step time: 00:00:00.153744 Performance: 74.069 ns/day 0.324 hours/ns 4.286 steps/s 2024-05-08 00:46:52,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100200 20040 158.84 -228.27 17409 -17638 -17638 -0.00061908 -0.00034288 0.00024763 1.811e+05 2024-05-08 00:47:06,811 INFO [main.py:798]
{rank 0/64} MD step = 100300 step time: 00:00:00.142921 Performance: 74.048 ns/day 0.324 hours/ns 4.285 steps/s 2024-05-08 00:47:17,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100300 20060 160.17 -257.38 17555 -17812 -17812 -0.00049527 -0.00059051 0.00055241 1.8128e+05 2024-05-08 00:47:32,082 INFO [main.py:798]
{rank 0/64} MD step = 100400 step time: 00:00:00.148218 Performance: 74.042 ns/day 0.324 hours/ns 4.285 steps/s 2024-05-08 00:47:37,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100400 20080 160.45 -185.31 17585 -17770 -17770 -0.00080005 -0.00056194 0.00083814 1.8147e+05 2024-05-08 00:47:51,915 INFO [main.py:798]
{rank 0/64} MD step = 100500 step time: 00:00:00.142966 Performance: 74.053 ns/day 0.324 hours/ns 4.285 steps/s 2024-05-08 00:48:00,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100500 20100 158.25 -200.52 17345 -17545 -17545 -0.00060956 -0.00089529 0.00076195 1.8169e+05 2024-05-08 00:48:16,629 INFO [main.py:798]
{rank 0/64} MD step = 100600 step time: 00:00:00.158979 Performance: 74.049 ns/day 0.324 hours/ns 4.285 steps/s 2024-05-08 00:48:23,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100600 20120 158.56 -253.43 17378 -17631 -17631 -0.00072385 -0.00060003 0.00057146 1.8186e+05 2024-05-08 00:48:39,401 INFO [main.py:798]
{rank 0/64} MD step = 100700 step time: 00:00:00.145182 Performance: 74.051 ns/day 0.324 hours/ns 4.285 steps/s 2024-05-08 00:48:51,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100700 20140 160.81 -107.81 17625 -17733 -17733 -0.00030478 -0.00062861 0.00057146 1.8201e+05 2024-05-08 00:49:07,184 INFO [main.py:798]
{rank 0/64} MD step = 100800 step time: 00:00:00.165741 Performance: 74.037 ns/day 0.324 hours/ns 4.285 steps/s 2024-05-08 00:49:15,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100800 20160 161.26 -213.3 17674 -17887 -17887 -0.00048574 -0.00053336 0.00047622 1.8218e+05 2024-05-08 00:49:31,079 INFO [main.py:798]
{rank 0/64} MD step = 100900 step time: 00:00:00.159314 Performance: 74.035 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:49:39,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100900 20180 161.18 -31.15 17665 -17697 -17697 -0.00068575 -0.00030478 0.00064766 1.824e+05 2024-05-08 00:49:54,910 INFO [main.py:798]
{rank 0/64} MD step = 101000 step time: 00:00:00.745485 Performance: 74.033 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:50:03,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101000 20200 158.75 -464.62 17400 -17864 -17864 -0.00051431 -0.00041907 0.00036193 1.8254e+05 2024-05-08 00:50:18,725 INFO [main.py:798]
{rank 0/64} MD step = 101100 step time: 00:00:00.156507 Performance: 74.032 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:50:30,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101100 20220 159.02 -370.98 17429 -17800 -17800 -0.00057146 -0.00095243 0.0007429 1.8272e+05 2024-05-08 00:50:45,361 INFO [main.py:798]
{rank 0/64} MD step = 101200 step time: 00:00:00.141519 Performance: 74.022 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:50:53,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101200 20240 161.65 -44.239 17718 -17762 -17762 -0.00076195 -0.00024763 0.00064766 1.8287e+05 2024-05-08 00:51:09,559 INFO [main.py:798]
{rank 0/64} MD step = 101300 step time: 00:00:00.153981 Performance: 74.019 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:51:18,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101300 20260 161.01 -75.659 17646 -17722 -17722 -0.00071433 -0.00072385 0.000781 1.8298e+05 2024-05-08 00:51:32,977 INFO [main.py:798]
{rank 0/64} MD step = 101400 step time: 00:00:00.152738 Performance: 74.019 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:51:39,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101400 20280 160.75 -34.228 17619 -17653 -17653 -0.00073337 -0.00060956 0.00040002 1.832e+05 2024-05-08 00:51:55,356 INFO [main.py:798]
{rank 0/64} MD step = 101500 step time: 00:00:00.157242 Performance: 74.022 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:52:03,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101500 20300 159.56 -285.25 17488 -17774 -17774 -0.00068575 -0.00030478 0.00068575 1.8334e+05 2024-05-08 00:52:18,535 INFO [main.py:798]
{rank 0/64} MD step = 101600 step time: 00:00:00.159452 Performance: 74.022 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:52:25,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101600 20320 158.12 -626.49 17330 -17956 -17956 -0.00080005 -0.00072385 0.0007048 1.8354e+05 2024-05-08 00:52:39,185 INFO [main.py:798]
{rank 0/64} MD step = 101700 step time: 00:00:00.147668 Performance: 74.031 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:52:47,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101700 20340 156.26 -733.08 17126 -17859 -17859 -0.00040002 -0.00051431 0.00076195 1.8376e+05 2024-05-08 00:53:02,352 INFO [main.py:798]
{rank 0/64} MD step = 101800 step time: 00:00:00.153009 Performance: 74.031 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:53:11,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101800 20360 159.75 -166.32 17509 -17675 -17675 -0.00099053 -0.00038097 0.00030478 1.8387e+05 2024-05-08 00:53:27,357 INFO [main.py:798]
{rank 0/64} MD step = 101900 step time: 00:00:00.145968 Performance: 74.026 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:53:36,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101900 20380 158.24 -404.79 17343 -17748 -17748 -0.00049527 -0.00059051 0.00034288 1.841e+05 2024-05-08 00:53:51,009 INFO [main.py:798]
{rank 0/64} MD step = 102000 step time: 00:00:00.136227 Performance: 74.025 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:54:02,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102000 20400 160.03 -146.82 17540 -17687 -17687 -0.00038097 -0.00083814 0.00064766 1.8431e+05 2024-05-08 00:54:18,034 INFO [main.py:798]
{rank 0/64} MD step = 102100 step time: 00:00:00.160944 Performance: 74.014 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:54:26,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102100 20420 160.13 -104.53 17551 -17655 -17655 -0.00076195 -0.00087624 0.00097148 1.8452e+05 2024-05-08 00:54:40,905 INFO [main.py:798]
{rank 0/64} MD step = 102200 step time: 00:00:00.149104 Performance: 74.015 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:54:50,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102200 20440 159.95 -230.99 17530 -17761 -17761 -0.00045717 -0.00057146 0.00091434 1.847e+05 2024-05-08 00:55:06,127 INFO [main.py:798]
{rank 0/64} MD step = 102300 step time: 00:00:00.145717 Performance: 74.009 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:55:14,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102300 20460 160.32 -200.77 17571 -17772 -17772 -0.0006667 -0.0006667 0.00038097 1.8486e+05 2024-05-08 00:55:30,312 INFO [main.py:798]
{rank 0/64} MD step = 102400 step time: 00:00:00.156267 Performance: 74.007 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:55:36,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102400 20480 158.82 -401.29 17407 -17809 -17809 -0.00057146 -0.00068575 0.00026668 1.8502e+05 2024-05-08 00:55:51,165 INFO [main.py:798]
{rank 0/64} MD step = 102500 step time: 00:00:00.152135 Performance: 74.014 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:55:57,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102500 20500 160.15 -250.05 17553 -17803 -17803 -0.00053336 -0.00053336 0.00060956 1.8516e+05 2024-05-08 00:56:13,274 INFO [main.py:798]
{rank 0/64} MD step = 102600 step time: 00:00:00.163049 Performance: 74.018 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:56:21,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102600 20520 160.02 -190.59 17539 -17729 -17729 -0.00068575 -0.00080005 0.00041907 1.8534e+05 2024-05-08 00:56:36,398 INFO [main.py:798]
{rank 0/64} MD step = 102700 step time: 00:00:00.163780 Performance: 74.019 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:56:44,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102700 20540 161.36 68.521 17685 -17616 -17616 -0.00057146 -0.00057146 0.00053813 1.8554e+05 2024-05-08 00:57:00,188 INFO [main.py:798]
{rank 0/64} MD step = 102800 step time: 00:00:00.160285 Performance: 74.018 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:57:06,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102800 20560 159.2 -314.35 17448 -17763 -17763 -0.00068575 -0.00083814 0.00051431 1.857e+05 2024-05-08 00:57:22,428 INFO [main.py:798]
{rank 0/64} MD step = 102900 step time: 00:00:00.163907 Performance: 74.021 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:57:30,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102900 20580 160.54 -219.98 17595 -17815 -17815 -0.0007048 -0.00080005 0.00099053 1.8583e+05 2024-05-08 00:57:45,638 INFO [main.py:798]
{rank 0/64} MD step = 103000 step time: 00:00:00.155713 Performance: 74.021 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:57:54,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103000 20600 158.77 -247.86 17402 -17649 -17649 -0.00067623 -0.000781 0.00076195 1.86e+05 2024-05-08 00:58:09,233 INFO [main.py:798]
{rank 0/64} MD step = 103100 step time: 00:00:00.163384 Performance: 74.021 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 00:58:19,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103100 20620 159.06 -150.55 17433 -17584 -17584 -0.00059051 -0.00064766 7.6195e-05 1.8618e+05 2024-05-08 00:58:34,527 INFO [main.py:798]
{rank 0/64} MD step = 103200 step time: 00:00:00.152515 Performance: 74.015 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:58:44,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103200 20640 160.8 -197.42 17624 -17821 -17821 -0.00089529 -0.00041907 0.00045717 1.8635e+05 2024-05-08 00:58:59,412 INFO [main.py:798]
{rank 0/64} MD step = 103300 step time: 00:00:00.161430 Performance: 74.010 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:59:07,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103300 20660 159.51 -98.193 17482 -17581 -17581 -0.00069052 -0.00077147 0.00060956 1.8652e+05 2024-05-08 00:59:21,719 INFO [main.py:798]
{rank 0/64} MD step = 103400 step time: 00:00:00.141049 Performance: 74.013 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:59:29,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103400 20680 160.07 -229.15 17544 -17774 -17774 -0.00038097 -0.00083814 0.00080005 1.8669e+05 2024-05-08 00:59:44,874 INFO [main.py:798]
{rank 0/64} MD step = 103500 step time: 00:00:00.158770 Performance: 74.014 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 00:59:51,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103500 20700 160.06 -200.44 17542 -17743 -17743 -0.00047622 -0.00049527 0.00065718 1.8687e+05 2024-05-08 01:00:06,780 INFO [main.py:798]
{rank 0/64} MD step = 103600 step time: 00:00:00.144283 Performance: 74.018 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:00:13,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103600 20720 160.94 -65.427 17639 -17705 -17705 -0.000781 -0.00091434 0.00045717 1.8707e+05 2024-05-08 01:00:28,961 INFO [main.py:798]
{rank 0/64} MD step = 103700 step time: 00:00:00.149173 Performance: 74.022 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 01:00:40,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103700 20740 162.52 202.74 17812 -17609 -17609 -0.00075242 -0.00091434 0.00064766 1.8728e+05 2024-05-08 01:00:55,621 INFO [main.py:798]
{rank 0/64} MD step = 103800 step time: 00:00:00.155463 Performance: 74.012 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:01:07,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103800 20760 159.51 -349.45 17482 -17832 -17832 -0.00081909 -0.00068575 0.0007429 1.8746e+05 2024-05-08 01:01:25,328 INFO [main.py:798]
{rank 0/64} MD step = 103900 step time: 00:00:00.145981 Performance: 73.992 ns/day 0.324 hours/ns 4.282 steps/s 2024-05-08 01:01:31,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103900 20780 162.58 75.067 17819 -17744 -17744 -0.00059051 -0.00049527 0.00087624 1.8766e+05 2024-05-08 01:01:47,288 INFO [main.py:798]
{rank 0/64} MD step = 104000 step time: 00:00:00.149446 Performance: 73.996 ns/day 0.324 hours/ns 4.282 steps/s 2024-05-08 01:01:53,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104000 20800 160.34 -172.89 17573 -17746 -17746 -0.00099053 -0.00097148 0.00091434 1.8779e+05 2024-05-08 01:02:09,076 INFO [main.py:798]
{rank 0/64} MD step = 104100 step time: 00:00:00.149402 Performance: 74.001 ns/day 0.324 hours/ns 4.282 steps/s 2024-05-08 01:02:16,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104100 20820 162.61 226.48 17822 -17595 -17595 -0.00064766 -0.00076195 0.00099053 1.8799e+05 2024-05-08 01:02:32,026 INFO [main.py:798]
{rank 0/64} MD step = 104200 step time: 00:00:00.151307 Performance: 74.002 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:02:39,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104200 20840 160.39 -119.76 17578 -17698 -17698 -0.00057146 -0.00083814 0.00060956 1.8819e+05 2024-05-08 01:02:55,376 INFO [main.py:798]
{rank 0/64} MD step = 104300 step time: 00:00:00.147748 Performance: 74.002 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:03:03,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104300 20860 161.29 -56.628 17678 -17734 -17734 -0.00049527 -0.0010286 0.00085719 1.8841e+05 2024-05-08 01:03:18,520 INFO [main.py:798]
{rank 0/64} MD step = 104400 step time: 00:00:00.147204 Performance: 74.003 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:03:26,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104400 20880 162.15 -119.23 17772 -17891 -17891 -0.00064766 -0.00040002 0.00041907 1.8854e+05 2024-05-08 01:03:41,501 INFO [main.py:798]
{rank 0/64} MD step = 104500 step time: 00:00:00.159275 Performance: 74.004 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:03:45,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104500 20900 158.72 -322.84 17396 -17718 -17718 -0.0007048 -0.00041907 0.00076195 1.8872e+05 2024-05-08 01:04:02,158 INFO [main.py:798]
{rank 0/64} MD step = 104600 step time: 00:00:00.139729 Performance: 74.012 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:04:11,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104600 20920 162.23 197.64 17781 -17583 -17583 -0.0004286 -0.00038097 0.00080005 1.8892e+05 2024-05-08 01:04:26,012 INFO [main.py:798]
{rank 0/64} MD step = 104700 step time: 00:00:00.156220 Performance: 74.011 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:04:33,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104700 20940 160.29 -171.65 17568 -17740 -17740 -0.00060956 -0.0006667 0.00064766 1.8907e+05 2024-05-08 01:04:48,732 INFO [main.py:798]
{rank 0/64} MD step = 104800 step time: 00:00:00.143839 Performance: 74.013 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:04:54,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104800 20960 159.58 -174.47 17490 -17665 -17665 -0.0007048 -0.00053336 0.00053336 1.8927e+05 2024-05-08 01:05:09,630 INFO [main.py:798]
{rank 0/64} MD step = 104900 step time: 00:00:00.153526 Performance: 74.020 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 01:05:15,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104900 20980 161.22 -195.19 17670 -17865 -17865 -0.00049527 -0.00076195 0.00034288 1.8942e+05 2024-05-08 01:05:31,274 INFO [main.py:798]
{rank 0/64} MD step = 105000 step time: 00:00:00.159640 Performance: 74.025 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 01:05:44,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105000 21000 159.74 -119.54 17508 -17627 -17627 -0.00099053 -0.00015239 0.000781 1.8962e+05 2024-05-08 01:05:59,017 INFO [main.py:798]
{rank 0/64} MD step = 105100 step time: 00:00:00.142597 Performance: 74.012 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:06:12,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105100 21020 164.04 272.85 17979 -17706 -17706 -0.00053336 -0.00036193 0.00087624 1.8977e+05 2024-05-08 01:06:27,843 INFO [main.py:798]
{rank 0/64} MD step = 105200 step time: 00:00:00.158877 Performance: 73.995 ns/day 0.324 hours/ns 4.282 steps/s 2024-05-08 01:06:33,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105200 21040 161.49 210.27 17699 -17489 -17489 -0.00083814 -0.00040002 0.00034288 1.8998e+05 2024-05-08 01:06:49,213 INFO [main.py:798]
{rank 0/64} MD step = 105300 step time: 00:00:00.156179 Performance: 74.001 ns/day 0.324 hours/ns 4.282 steps/s 2024-05-08 01:06:54,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105300 21060 160.41 -40.617 17582 -17622 -17622 -0.00057146 -0.00091434 0.00076195 1.9017e+05 2024-05-08 01:07:09,683 INFO [main.py:798]
{rank 0/64} MD step = 105400 step time: 00:00:00.156043 Performance: 74.010 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:07:17,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105400 21080 160.07 -95.802 17544 -17640 -17640 -0.00053336 -0.00099053 0.00043812 1.9032e+05 2024-05-08 01:07:32,510 INFO [main.py:798]
{rank 0/64} MD step = 105500 step time: 00:00:00.157194 Performance: 74.012 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:07:39,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105500 21100 160.16 -194.25 17554 -17748 -17748 -0.00049527 -0.00091434 0.00053336 1.9048e+05 2024-05-08 01:07:55,092 INFO [main.py:798]
{rank 0/64} MD step = 105600 step time: 00:00:00.153574 Performance: 74.014 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:08:01,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105600 21120 158.04 -464.71 17321 -17786 -17786 -0.00081909 -0.00072385 0.00076195 1.9067e+05 2024-05-08 01:08:16,371 INFO [main.py:798]
{rank 0/64} MD step = 105700 step time: 00:00:00.166331 Performance: 74.020 ns/day 0.324 hours/ns 4.284 steps/s 2024-05-08 01:08:29,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105700 21140 162.49 236.9 17809 -17572 -17572 -0.00068099 -0.00064766 0.00060956 1.9085e+05 2024-05-08 01:08:45,257 INFO [main.py:798]
{rank 0/64} MD step = 105800 step time: 00:00:00.161833 Performance: 74.004 ns/day 0.324 hours/ns 4.283 steps/s 2024-05-08 01:08:59,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105800 21160 159.65 -235.62 17498 -17734 -17734 -0.00075242 -0.00052384 0.00060956 1.9101e+05 2024-05-08 01:09:14,675 INFO [main.py:798]
{rank 0/64} MD step = 105900 step time: 00:00:00.153387 Performance: 73.985 ns/day 0.324 hours/ns 4.282 steps/s 2024-05-08 01:09:24,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105900 21180 158.44 -463.34 17366 -17829 -17829 -0.00043812 -0.0006667 0.0010191 1.9123e+05 2024-05-08 01:09:40,061 INFO [main.py:798]
{rank 0/64} MD step = 106000 step time: 00:00:00.142459 Performance: 73.979 ns/day 0.324 hours/ns 4.281 steps/s 2024-05-08 01:09:48,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106000 21200 159.34 -204.34 17464 -17669 -17669 -0.00026668 -0.00076195 0.00015239 1.9142e+05 2024-05-08 01:10:03,725 INFO [main.py:798]
{rank 0/64} MD step = 106100 step time: 00:00:00.153813 Performance: 73.978 ns/day 0.324 hours/ns 4.281 steps/s 2024-05-08 01:10:23,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106100 21220 162.55 46.335 17816 -17769 -17769 -0.00057146 -0.00062861 0.00083814 1.9159e+05 2024-05-08 01:10:38,838 INFO [main.py:798]
{rank 0/64} MD step = 106200 step time: 00:00:00.151659 Performance: 73.943 ns/day 0.325 hours/ns 4.279 steps/s 2024-05-08 01:10:55,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106200 21240 160.21 -162.19 17559 -17721 -17721 -0.00053336 -0.00072385 0.00080005 1.9178e+05 2024-05-08 01:11:10,764 INFO [main.py:798]
{rank 0/64} MD step = 106300 step time: 00:00:00.141081 Performance: 73.918 ns/day 0.325 hours/ns 4.278 steps/s 2024-05-08 01:11:28,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106300 21260 159.73 -159.92 17507 -17667 -17667 -0.00095243 -0.00030478 0.00083814 1.9196e+05 2024-05-08 01:11:42,728 INFO [main.py:798]
{rank 0/64} MD step = 106400 step time: 00:00:00.156275 Performance: 73.892 ns/day 0.325 hours/ns 4.276 steps/s 2024-05-08 01:11:54,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106400 21280 160.45 -211.36 17585 -17796 -17796 -0.00076195 -0.00022858 0.00083814 1.9209e+05 2024-05-08 01:12:08,606 INFO [main.py:798]
{rank 0/64} MD step = 106500 step time: 00:00:00.137943 Performance: 73.885 ns/day 0.325 hours/ns 4.276 steps/s 2024-05-08 01:12:22,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106500 21300 160.98 -6.9388 17644 -17651 -17651 -0.00059051 -0.00076671 0.00064766 1.9228e+05 2024-05-08 01:12:36,685 INFO [main.py:798]
{rank 0/64} MD step = 106600 step time: 00:00:00.142637 Performance: 73.871 ns/day 0.325 hours/ns 4.275 steps/s 2024-05-08 01:12:48,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106600 21320 158.42 -231.18 17363 -17594 -17594 -0.00053336 -0.00057146 0.00060956 1.9247e+05 2024-05-08 01:13:03,755 INFO [main.py:798]
{rank 0/64} MD step = 106700 step time: 00:00:00.150627 Performance: 73.860 ns/day 0.325 hours/ns 4.274 steps/s 2024-05-08 01:13:17,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106700 21340 160.21 -364.67 17559 -17924 -17924 -0.00059051 -0.00034288 0.00075242 1.926e+05 2024-05-08 01:13:33,088 INFO [main.py:798]
{rank 0/64} MD step = 106800 step time: 00:00:00.156642 Performance: 73.843 ns/day 0.325 hours/ns 4.273 steps/s 2024-05-08 01:13:50,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106800 21360 160.28 -358.29 17567 -17925 -17925 -0.00068575 -0.0010286 3.8097e-05 1.928e+05 2024-05-08 01:14:05,377 INFO [main.py:798]
{rank 0/64} MD step = 106900 step time: 00:00:00.150895 Performance: 73.816 ns/day 0.325 hours/ns 4.272 steps/s 2024-05-08 01:14:15,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106900 21380 159 -435.11 17426 -17862 -17862 -0.00057146 -0.00060956 0.00081909 1.93e+05 2024-05-08 01:14:29,497 INFO [main.py:798]
{rank 0/64} MD step = 107000 step time: 00:00:00.144447 Performance: 73.814 ns/day 0.325 hours/ns 4.272 steps/s 2024-05-08 01:14:47,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107000 21400 159.65 -265.92 17498 -17764 -17764 -0.00038097 -0.00055241 0.00072385 1.9321e+05 2024-05-08 01:15:03,388 INFO [main.py:798]
{rank 0/64} MD step = 107100 step time: 00:00:00.153521 Performance: 73.784 ns/day 0.325 hours/ns 4.270 steps/s 2024-05-08 01:15:20,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107100 21420 159.78 -58.781 17512 -17571 -17571 -0.00062861 -0.00068575 0.00057146 1.9344e+05 2024-05-08 01:15:35,655 INFO [main.py:798]
{rank 0/64} MD step = 107200 step time: 00:00:00.152128 Performance: 73.758 ns/day 0.325 hours/ns 4.268 steps/s 2024-05-08 01:15:53,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107200 21440 158.82 -412.56 17407 -17819 -17819 -0.00076195 -0.00038097 0.00060956 1.936e+05 2024-05-08 01:16:08,577 INFO [main.py:798]
{rank 0/64} MD step = 107300 step time: 00:00:00.145599 Performance: 73.730 ns/day 0.326 hours/ns 4.267 steps/s 2024-05-08 01:16:25,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107300 21460 160.38 -73.973 17578 -17652 -17652 -0.00076195 -0.00062861 0.00053336 1.9378e+05 2024-05-08 01:16:46,342 INFO [main.py:798]
{rank 0/64} MD step = 107400 step time: 00:00:00.165154 Performance: 73.688 ns/day 0.326 hours/ns 4.264 steps/s 2024-05-08 01:17:05,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107400 21480 158.71 -99.843 17395 -17494 -17494 -0.00071433 -0.00053336 0.00049527 1.9395e+05 2024-05-08 01:17:20,026 INFO [main.py:798]
{rank 0/64} MD step = 107500 step time: 00:00:00.149385 Performance: 73.658 ns/day 0.326 hours/ns 4.263 steps/s 2024-05-08 01:17:43,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107500 21500 159.55 -429.83 17487 -17916 -17916 -0.00053336 -0.00083814 -0.00022858 1.9411e+05 2024-05-08 01:17:58,595 INFO [main.py:798]
{rank 0/64} MD step = 107600 step time: 00:00:00.154460 Performance: 73.614 ns/day 0.326 hours/ns 4.260 steps/s 2024-05-08 01:18:16,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107600 21520 157.26 -634.13 17235 -17870 -17870 -0.0007429 -0.00068575 0.00052384 1.9428e+05 2024-05-08 01:18:32,589 INFO [main.py:798]
{rank 0/64} MD step = 107700 step time: 00:00:00.143793 Performance: 73.583 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-08 01:18:41,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107700 21540 159.4 -244.3 17470 -17715 -17715 -0.00049527 -0.00060956 0.00089529 1.9441e+05 2024-05-08 01:18:56,913 INFO [main.py:798]
{rank 0/64} MD step = 107800 step time: 00:00:00.157818 Performance: 73.581 ns/day 0.326 hours/ns 4.258 steps/s 2024-05-08 01:19:14,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107800 21560 160.82 -65.667 17626 -17692 -17692 -0.0007429 -0.0007429 0.00058099 1.9459e+05 2024-05-08 01:19:29,582 INFO [main.py:798]
{rank 0/64} MD step = 107900 step time: 00:00:00.145873 Performance: 73.554 ns/day 0.326 hours/ns 4.257 steps/s 2024-05-08 01:19:57,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107900 21580 158.75 -406.89 17400 -17806 -17806 -0.00068575 -0.0006667 0.00080005 1.9475e+05 2024-05-08 01:20:12,143 INFO [main.py:798]
{rank 0/64} MD step = 108000 step time: 00:00:00.138772 Performance: 73.499 ns/day 0.327 hours/ns 4.253 steps/s 2024-05-08 01:20:42,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108000 21600 157.16 -360.47 17225 -17585 -17585 -0.00064766 -0.00057146 0.00072385 1.9498e+05 2024-05-08 01:20:57,907 INFO [main.py:798]
{rank 0/64} MD step = 108100 step time: 00:00:00.155801 Performance: 73.435 ns/day 0.327 hours/ns 4.250 steps/s 2024-05-08 01:21:09,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108100 21620 157.3 -286.06 17240 -17526 -17526 -0.00099053 -0.00076195 0.00068575 1.9516e+05 2024-05-08 01:21:24,578 INFO [main.py:798]
{rank 0/64} MD step = 108200 step time: 00:00:00.143767 Performance: 73.425 ns/day 0.327 hours/ns 4.249 steps/s 2024-05-08 01:21:38,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108200 21640 157.95 -414.06 17311 -17726 -17726 -0.00038097 -0.00038097 0.00072385 1.9534e+05 2024-05-08 01:21:59,046 INFO [main.py:798]
{rank 0/64} MD step = 108300 step time: 00:00:00.146074 Performance: 73.394 ns/day 0.327 hours/ns 4.247 steps/s 2024-05-08 01:22:19,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108300 21660 157.08 -369.67 17217 -17586 -17586 -0.00053336 -0.00081909 0.00028573 1.9552e+05 2024-05-08 01:22:34,414 INFO [main.py:798]
{rank 0/64} MD step = 108400 step time: 00:00:00.164074 Performance: 73.360 ns/day 0.327 hours/ns 4.245 steps/s 2024-05-08 01:22:53,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108400 21680 160.47 103.99 17588 -17484 -17484 -0.0010286 -0.00065718 0.00068575 1.9571e+05 2024-05-08 01:23:09,541 INFO [main.py:798]
{rank 0/64} MD step = 108500 step time: 00:00:00.148775 Performance: 73.327 ns/day 0.327 hours/ns 4.243 steps/s 2024-05-08 01:23:23,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108500 21700 159.69 -102.29 17502 -17604 -17604 -0.00095243 -0.00072385 0.00087624 1.9589e+05 2024-05-08 01:23:38,186 INFO [main.py:798]
{rank 0/64} MD step = 108600 step time: 00:00:00.157385 Performance: 73.312 ns/day 0.327 hours/ns 4.243 steps/s 2024-05-08 01:23:52,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108600 21720 160.04 -104.26 17540 -17645 -17645 -0.00076195 -0.00043812 0.00080005 1.9606e+05 2024-05-08 01:24:07,985 INFO [main.py:798]
{rank 0/64} MD step = 108700 step time: 00:00:00.158598 Performance: 73.294 ns/day 0.327 hours/ns 4.242 steps/s 2024-05-08 01:24:21,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108700 21740 158.97 -329.47 17424 -17753 -17753 -0.00083814 -0.000781 0.00091434 1.9622e+05 2024-05-08 01:24:36,812 INFO [main.py:798]
{rank 0/64} MD step = 108800 step time: 00:00:00.158850 Performance: 73.279 ns/day 0.328 hours/ns 4.241 steps/s 2024-05-08 01:24:53,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108800 21760 161.95 175.95 17749 -17573 -17573 -0.00083814 -0.00072385 0.00072861 1.9644e+05 2024-05-08 01:25:09,030 INFO [main.py:798]
{rank 0/64} MD step = 108900 step time: 00:00:00.155699 Performance: 73.255 ns/day 0.328 hours/ns 4.239 steps/s 2024-05-08 01:25:29,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108900 21780 157.93 -295.81 17310 -17605 -17605 -0.00060956 -0.00028573 0.00091434 1.9661e+05 2024-05-08 01:25:44,626 INFO [main.py:798]
{rank 0/64} MD step = 109000 step time: 00:00:00.151209 Performance: 73.221 ns/day 0.328 hours/ns 4.237 steps/s 2024-05-08 01:26:01,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109000 21800 159.17 -240.3 17445 -17685 -17685 -0.00034288 -0.00055241 0.00085719 1.9676e+05 2024-05-08 01:26:17,600 INFO [main.py:798]
{rank 0/64} MD step = 109100 step time: 00:00:00.141190 Performance: 73.194 ns/day 0.328 hours/ns 4.236 steps/s 2024-05-08 01:26:33,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109100 21820 163.59 175.7 17930 -17754 -17754 -0.00076195 -0.00076195 0.00091434 1.9696e+05 2024-05-08 01:26:48,720 INFO [main.py:798]
{rank 0/64} MD step = 109200 step time: 00:00:00.147475 Performance: 73.173 ns/day 0.328 hours/ns 4.235 steps/s 2024-05-08 01:26:59,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109200 21840 158.83 -33.551 17408 -17442 -17442 -0.00064766 -0.00083814 0.00061432 1.9722e+05 2024-05-08 01:27:15,039 INFO [main.py:798]
{rank 0/64} MD step = 109300 step time: 00:00:00.161964 Performance: 73.165 ns/day 0.328 hours/ns 4.234 steps/s 2024-05-08 01:27:35,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109300 21860 163.05 110.1 17870 -17760 -17760 -0.00062861 -0.00080005 0.00077147 1.9739e+05 2024-05-08 01:27:50,884 INFO [main.py:798]
{rank 0/64} MD step = 109400 step time: 00:00:00.156209 Performance: 73.130 ns/day 0.328 hours/ns 4.232 steps/s 2024-05-08 01:28:07,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109400 21880 159.68 -118.01 17502 -17620 -17620 -0.00057146 -0.00072385 0.0003524 1.9755e+05 2024-05-08 01:28:23,555 INFO [main.py:798]
{rank 0/64} MD step = 109500 step time: 00:00:00.147815 Performance: 73.105 ns/day 0.328 hours/ns 4.231 steps/s 2024-05-08 01:28:39,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109500 21900 159.7 -348.04 17503 -17851 -17851 -0.00072385 -0.00062861 0.00068575 1.9771e+05 2024-05-08 01:28:54,833 INFO [main.py:798]
{rank 0/64} MD step = 109600 step time: 00:00:00.155988 Performance: 73.083 ns/day 0.328 hours/ns 4.229 steps/s 2024-05-08 01:29:12,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109600 21920 160.23 -136.11 17561 -17697 -17697 -0.00058575 -0.00019049 0.00087624 1.9791e+05 2024-05-08 01:29:28,560 INFO [main.py:798]
{rank 0/64} MD step = 109700 step time: 00:00:00.155689 Performance: 73.055 ns/day 0.329 hours/ns 4.228 steps/s 2024-05-08 01:29:47,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109700 21940 158.39 -401.84 17359 -17761 -17761 -0.00076195 -0.00051431 0.00091434 1.981e+05 2024-05-08 01:30:03,404 INFO [main.py:798]
{rank 0/64} MD step = 109800 step time: 00:00:00.142839 Performance: 73.023 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 01:30:18,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109800 21960 158.32 -149.35 17352 -17501 -17501 -0.00064766 -0.00068575 0.00097148 1.9824e+05 2024-05-08 01:30:34,555 INFO [main.py:798]
{rank 0/64} MD step = 109900 step time: 00:00:00.154594 Performance: 73.002 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:30:41,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109900 21980 158.78 -193.59 17402 -17596 -17596 -0.00045717 -0.00068575 0.00091434 1.9837e+05 2024-05-08 01:30:57,111 INFO [main.py:798]
{rank 0/64} MD step = 110000 step time: 00:00:00.160367 Performance: 73.005 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:31:05,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110000 22000 158.62 -304.46 17385 -17690 -17690 -0.00095243 -0.00051431 0.00068575 1.9857e+05 2024-05-08 01:31:20,221 INFO [main.py:798]
{rank 0/64} MD step = 110100 step time: 00:00:00.137010 Performance: 73.007 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:31:26,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110100 22020 159.85 -167.62 17520 -17687 -17687 -0.00057146 -0.00038097 0.00051431 1.987e+05 2024-05-08 01:31:43,903 INFO [main.py:798]
{rank 0/64} MD step = 110200 step time: 00:00:00.136650 Performance: 73.007 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:31:52,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110200 22040 162.05 207.99 17761 -17553 -17553 -0.00041907 -0.00091434 0.00080005 1.989e+05 2024-05-08 01:32:08,489 INFO [main.py:798]
{rank 0/64} MD step = 110300 step time: 00:00:00.151652 Performance: 73.004 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:32:16,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110300 22060 159.16 -289.38 17444 -17733 -17733 -0.00085719 -0.00043812 0.00080005 1.9905e+05 2024-05-08 01:32:31,691 INFO [main.py:798]
{rank 0/64} MD step = 110400 step time: 00:00:00.150408 Performance: 73.006 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:32:38,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110400 22080 158.15 -434.49 17333 -17768 -17768 -0.00081909 -0.00089529 0.00080005 1.9923e+05 2024-05-08 01:32:55,662 INFO [main.py:798]
{rank 0/64} MD step = 110500 step time: 00:00:00.153745 Performance: 73.005 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:33:04,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110500 22100 160.17 -133.43 17554 -17688 -17688 -0.00060956 -0.00076195 0.00050479 1.9943e+05 2024-05-08 01:33:18,176 INFO [main.py:798]
{rank 0/64} MD step = 110600 step time: 00:00:00.143054 Performance: 73.008 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:33:25,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110600 22120 160.7 -26.058 17613 -17639 -17639 -0.00041907 -0.00082862 0.00069052 1.9958e+05 2024-05-08 01:33:42,081 INFO [main.py:798]
{rank 0/64} MD step = 110700 step time: 00:00:00.146359 Performance: 73.007 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:33:59,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110700 22140 160.41 59.026 17581 -17522 -17522 -0.00085719 -0.00040955 0.00058099 1.9978e+05 2024-05-08 01:34:13,577 INFO [main.py:798]
{rank 0/64} MD step = 110800 step time: 00:00:00.146300 Performance: 72.986 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:34:20,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110800 22160 159.48 -252.09 17480 -17732 -17732 -0.00045717 -0.0007429 0.00055241 1.9999e+05 2024-05-08 01:34:34,244 INFO [main.py:798]
{rank 0/64} MD step = 110900 step time: 00:00:00.143316 Performance: 72.994 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:34:41,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110900 22180 157.11 -380.57 17220 -17600 -17600 -0.00091434 -0.00053336 0.0007048 2.0016e+05 2024-05-08 01:34:56,333 INFO [main.py:798]
{rank 0/64} MD step = 111000 step time: 00:00:00.170144 Performance: 72.998 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:35:06,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111000 22200 162.64 29.301 17825 -17796 -17796 -0.00060956 -0.00034288 0.00060956 2.003e+05 2024-05-08 01:35:22,128 INFO [main.py:798]
{rank 0/64} MD step = 111100 step time: 00:00:00.143862 Performance: 72.993 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:35:29,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111100 22220 160.21 -210.09 17559 -17769 -17769 -0.00093339 -0.00032383 0.00080005 2.0052e+05 2024-05-08 01:35:44,473 INFO [main.py:798]
{rank 0/64} MD step = 111200 step time: 00:00:00.156187 Performance: 72.996 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:35:53,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111200 22240 160.69 39.879 17612 -17572 -17572 -0.00043812 -0.000781 0.00068575 2.0068e+05 2024-05-08 01:36:08,913 INFO [main.py:798]
{rank 0/64} MD step = 111300 step time: 00:00:00.151402 Performance: 72.994 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:36:18,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111300 22260 159.71 -244.47 17505 -17749 -17749 -0.00057146 -0.0006667 0.00060956 2.0088e+05 2024-05-08 01:36:33,472 INFO [main.py:798]
{rank 0/64} MD step = 111400 step time: 00:00:00.155214 Performance: 72.992 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:36:42,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111400 22280 159.17 -199.83 17445 -17645 -17645 -0.000781 -0.00089529 0.00083814 2.0103e+05 2024-05-08 01:36:58,826 INFO [main.py:798]
{rank 0/64} MD step = 111500 step time: 00:00:00.147844 Performance: 72.987 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:37:08,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111500 22300 159.59 -88.426 17492 -17580 -17580 -0.00089529 -0.00072385 0.00057146 2.0121e+05 2024-05-08 01:37:23,902 INFO [main.py:798]
{rank 0/64} MD step = 111600 step time: 00:00:00.142811 Performance: 72.983 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:37:34,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111600 22320 162.26 -152.04 17784 -17936 -17936 -0.00093339 -0.00060003 0.00041907 2.014e+05 2024-05-08 01:37:50,527 INFO [main.py:798]
{rank 0/64} MD step = 111700 step time: 00:00:00.150784 Performance: 72.975 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:37:57,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111700 22340 162.42 -144.87 17801 -17946 -17946 -0.00099053 -0.00044764 0.00053336 2.0158e+05 2024-05-08 01:38:12,721 INFO [main.py:798]
{rank 0/64} MD step = 111800 step time: 00:00:00.149226 Performance: 72.979 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:38:21,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111800 22360 160.24 -253.87 17563 -17816 -17816 -0.00049527 -0.00093339 0.00095243 2.0175e+05 2024-05-08 01:38:35,868 INFO [main.py:798]
{rank 0/64} MD step = 111900 step time: 00:00:00.135953 Performance: 72.981 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:38:43,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111900 22380 159.89 -312.37 17525 -17837 -17837 -0.00057146 -0.00053336 0.00038097 2.0197e+05 2024-05-08 01:38:59,001 INFO [main.py:798]
{rank 0/64} MD step = 112000 step time: 00:00:00.154694 Performance: 72.982 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:39:14,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112000 22400 161 -347.03 17645 -17992 -17992 -0.0007429 -0.00053336 0.00060956 2.0211e+05 2024-05-08 01:39:28,778 INFO [main.py:798]
{rank 0/64} MD step = 112100 step time: 00:00:00.153754 Performance: 72.965 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:39:35,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112100 22420 161.78 -43.754 17731 -17775 -17775 -0.00024763 -0.00059051 0.00048574 2.0231e+05 2024-05-08 01:39:50,977 INFO [main.py:798]
{rank 0/64} MD step = 112200 step time: 00:00:00.151760 Performance: 72.969 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:39:59,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112200 22440 159.87 -199.41 17522 -17721 -17721 -0.00057146 -0.00045717 0.00032383 2.0254e+05 2024-05-08 01:40:14,845 INFO [main.py:798]
{rank 0/64} MD step = 112300 step time: 00:00:00.153078 Performance: 72.969 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:40:20,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112300 22460 158.13 -412.11 17331 -17744 -17744 -0.00080005 -0.00060956 0.00059051 2.0266e+05 2024-05-08 01:40:37,843 INFO [main.py:798]
{rank 0/64} MD step = 112400 step time: 00:00:00.141173 Performance: 72.971 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:40:45,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112400 22480 161.98 -27.233 17753 -17780 -17780 -0.00080005 -0.00083814 0.00060956 2.0294e+05 2024-05-08 01:41:00,510 INFO [main.py:798]
{rank 0/64} MD step = 112500 step time: 00:00:00.153746 Performance: 72.974 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:41:06,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112500 22500 162.63 -71.401 17825 -17896 -17896 -0.00038097 -0.00060956 0.00063813 2.0309e+05 2024-05-08 01:41:24,446 INFO [main.py:798]
{rank 0/64} MD step = 112600 step time: 00:00:00.151909 Performance: 72.973 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:41:33,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112600 22520 159.92 -475.48 17527 -18003 -18003 -0.00059051 -0.00076195 0.00062861 2.0329e+05 2024-05-08 01:41:49,064 INFO [main.py:798]
{rank 0/64} MD step = 112700 step time: 00:00:00.151014 Performance: 72.970 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:41:57,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112700 22540 156.59 -707.28 17163 -17870 -17870 -0.00053336 -0.00059051 0.00038097 2.0346e+05 2024-05-08 01:42:11,957 INFO [main.py:798]
{rank 0/64} MD step = 112800 step time: 00:00:00.155817 Performance: 72.972 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:42:18,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112800 22560 160.47 -200 17587 -17787 -17787 -0.00051431 -0.00038097 0.00085719 2.0361e+05 2024-05-08 01:42:32,287 INFO [main.py:798]
{rank 0/64} MD step = 112900 step time: 00:00:00.136637 Performance: 72.982 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:42:42,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112900 22580 160.86 -65.72 17630 -17696 -17696 -0.00056194 -0.00047622 0.00072385 2.0376e+05 2024-05-08 01:42:58,519 INFO [main.py:798]
{rank 0/64} MD step = 113000 step time: 00:00:00.139021 Performance: 72.975 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:43:06,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113000 22600 158.49 -308.44 17371 -17679 -17679 -0.00068575 -0.00038097 0.00032383 2.0393e+05 2024-05-08 01:43:20,233 INFO [main.py:798]
{rank 0/64} MD step = 113100 step time: 00:00:00.139697 Performance: 72.980 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:43:28,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113100 22620 157.51 -594.8 17263 -17858 -17858 -0.00094291 -0.00040002 0.00064766 2.0412e+05 2024-05-08 01:43:44,117 INFO [main.py:798]
{rank 0/64} MD step = 113200 step time: 00:00:00.147749 Performance: 72.979 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:43:52,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113200 22640 161.11 -119.88 17658 -17778 -17778 -0.00072385 -0.00068575 0.00087624 2.043e+05 2024-05-08 01:44:07,246 INFO [main.py:798]
{rank 0/64} MD step = 113300 step time: 00:00:00.147796 Performance: 72.981 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:44:12,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113300 22660 160.87 199.12 17632 -17433 -17433 -0.00080005 -0.00038097 0.00076195 2.0449e+05 2024-05-08 01:44:28,498 INFO [main.py:798]
{rank 0/64} MD step = 113400 step time: 00:00:00.140297 Performance: 72.987 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:44:36,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113400 22680 161.62 118.94 17714 -17595 -17595 -0.00097148 -0.00068575 0.000781 2.0471e+05 2024-05-08 01:44:52,369 INFO [main.py:798]
{rank 0/64} MD step = 113500 step time: 00:00:00.154434 Performance: 72.987 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:44:59,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113500 22700 157.45 -427.43 17257 -17684 -17684 -0.00055241 -0.00080957 0.00068575 2.0487e+05 2024-05-08 01:45:14,539 INFO [main.py:798]
{rank 0/64} MD step = 113600 step time: 00:00:00.154739 Performance: 72.991 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:45:23,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113600 22720 164.33 275 18010 -17735 -17735 -0.00076195 -0.0010096 0.00048574 2.0506e+05 2024-05-08 01:45:39,073 INFO [main.py:798]
{rank 0/64} MD step = 113700 step time: 00:00:00.162424 Performance: 72.989 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:45:48,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113700 22740 161.03 -26.696 17649 -17675 -17675 -0.00085719 -0.0010096 0.00047622 2.0526e+05 2024-05-08 01:46:03,409 INFO [main.py:798]
{rank 0/64} MD step = 113800 step time: 00:00:00.145080 Performance: 72.987 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:46:11,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113800 22760 159.66 -294.64 17499 -17794 -17794 -0.00095243 -0.00087624 0.00060956 2.0545e+05 2024-05-08 01:46:27,293 INFO [main.py:798]
{rank 0/64} MD step = 113900 step time: 00:00:00.159709 Performance: 72.986 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:46:37,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113900 22780 161.07 13.056 17653 -17640 -17640 -0.00076195 -0.00068575 0.00060956 2.0566e+05 2024-05-08 01:46:51,803 INFO [main.py:798]
{rank 0/64} MD step = 114000 step time: 00:00:00.146137 Performance: 72.984 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:46:59,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114000 22800 159.77 -365.84 17511 -17876 -17876 -0.00087624 -0.00051431 0.00038097 2.0582e+05 2024-05-08 01:47:14,293 INFO [main.py:798]
{rank 0/64} MD step = 114100 step time: 00:00:00.159514 Performance: 72.987 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:47:21,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114100 22820 159.19 -209.8 17447 -17657 -17657 -0.00050479 -0.00045717 0.00087624 2.0601e+05 2024-05-08 01:47:36,296 INFO [main.py:798]
{rank 0/64} MD step = 114200 step time: 00:00:00.182424 Performance: 72.992 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:47:43,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114200 22840 160.01 -247.42 17537 -17785 -17785 -0.00060956 -0.00034288 0.00055241 2.0618e+05 2024-05-08 01:47:58,442 INFO [main.py:798]
{rank 0/64} MD step = 114300 step time: 00:00:00.157237 Performance: 72.996 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:48:06,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114300 22860 160.67 -82.013 17610 -17692 -17692 -0.00064766 -0.00053336 0.00064766 2.0638e+05 2024-05-08 01:48:21,657 INFO [main.py:798]
{rank 0/64} MD step = 114400 step time: 00:00:00.160778 Performance: 72.997 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:48:29,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114400 22880 159.5 -278.72 17481 -17760 -17760 -0.00026668 -0.00036193 0.00045717 2.0652e+05 2024-05-08 01:48:44,131 INFO [main.py:798]
{rank 0/64} MD step = 114500 step time: 00:00:00.146479 Performance: 73.000 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:48:51,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114500 22900 160.87 -65.85 17632 -17697 -17697 -0.00045717 -0.00068575 0.00034288 2.0672e+05 2024-05-08 01:49:08,235 INFO [main.py:798]
{rank 0/64} MD step = 114600 step time: 00:00:00.150674 Performance: 72.999 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:49:15,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114600 22920 158.21 -468 17340 -17808 -17808 -0.00091434 -0.00052384 0.00053336 2.0689e+05 2024-05-08 01:49:31,643 INFO [main.py:798]
{rank 0/64} MD step = 114700 step time: 00:00:00.161156 Performance: 73.000 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:49:40,270 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114700 22940 158.81 -52.731 17406 -17458 -17458 -0.00076195 -0.00016668 0.00038097 2.0706e+05 2024-05-08 01:49:55,319 INFO [main.py:798]
{rank 0/64} MD step = 114800 step time: 00:00:00.151304 Performance: 73.000 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:50:05,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114800 22960 157.88 -455.32 17304 -17760 -17760 -0.00080005 -0.00053336 0.00036193 2.0723e+05 2024-05-08 01:50:20,104 INFO [main.py:798]
{rank 0/64} MD step = 114900 step time: 00:00:00.162540 Performance: 72.997 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:50:32,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 114900 22980 159.46 -285.51 17477 -17762 -17762 -0.00026668 -0.00060956 0.00022858 2.0742e+05 2024-05-08 01:50:46,156 INFO [main.py:798]
{rank 0/64} MD step = 115000 step time: 00:00:00.151254 Performance: 72.991 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:50:53,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115000 23000 156.84 -447.47 17190 -17638 -17638 -0.00068575 -0.00045717 0.00076195 2.0766e+05 2024-05-08 01:51:08,931 INFO [main.py:798]
{rank 0/64} MD step = 115100 step time: 00:00:00.143886 Performance: 72.993 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:51:13,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115100 23020 160.28 -36.117 17567 -17603 -17603 -0.00037145 -0.00068575 0.00083814 2.0781e+05 2024-05-08 01:51:31,301 INFO [main.py:798]
{rank 0/64} MD step = 115200 step time: 00:00:00.145002 Performance: 72.996 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:51:38,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115200 23040 160.2 -4.6507 17558 -17563 -17563 -0.00090005 -0.00083814 0.00041907 2.0795e+05 2024-05-08 01:51:53,965 INFO [main.py:798]
{rank 0/64} MD step = 115300 step time: 00:00:00.150597 Performance: 72.999 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:52:01,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115300 23060 162.06 -228.08 17761 -17990 -17990 -0.00049527 -0.00057146 0.00062861 2.0808e+05 2024-05-08 01:52:16,877 INFO [main.py:798]
{rank 0/64} MD step = 115400 step time: 00:00:00.136107 Performance: 73.001 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 01:52:26,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115400 23080 158.83 -301.47 17408 -17709 -17709 -0.00064766 -0.00022858 0.00053336 2.0825e+05 2024-05-08 01:52:42,606 INFO [main.py:798]
{rank 0/64} MD step = 115500 step time: 00:00:00.150325 Performance: 72.996 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:52:51,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115500 23100 157.77 -486.24 17291 -17778 -17778 -0.00062861 -0.00080957 0.00080005 2.0842e+05 2024-05-08 01:53:06,561 INFO [main.py:798]
{rank 0/64} MD step = 115600 step time: 00:00:00.146055 Performance: 72.995 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:53:14,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115600 23120 161.63 -34.64 17714 -17749 -17749 -0.00055241 -0.00041907 0.00055241 2.0859e+05 2024-05-08 01:53:29,957 INFO [main.py:798]
{rank 0/64} MD step = 115700 step time: 00:00:00.155538 Performance: 72.996 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:53:38,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115700 23140 160.32 -151.09 17571 -17722 -17722 -0.00076195 -0.00076195 0.00081909 2.0876e+05 2024-05-08 01:53:52,897 INFO [main.py:798]
{rank 0/64} MD step = 115800 step time: 00:00:00.146608 Performance: 72.998 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:54:00,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115800 23160 159.83 16.208 17518 -17502 -17502 -0.00053336 -0.00068575 0.00072385 2.09e+05 2024-05-08 01:54:16,131 INFO [main.py:798]
{rank 0/64} MD step = 115900 step time: 00:00:00.151843 Performance: 72.999 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:54:26,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115900 23180 159.76 -212.95 17510 -17723 -17723 -0.00072385 -0.000781 0.00043812 2.0914e+05 2024-05-08 01:54:42,093 INFO [main.py:798]
{rank 0/64} MD step = 116000 step time: 00:00:00.145903 Performance: 72.993 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:54:51,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116000 23200 159.02 -309.11 17429 -17738 -17738 -0.00060956 -0.00026668 0.00068575 2.0934e+05 2024-05-08 01:55:07,304 INFO [main.py:798]
{rank 0/64} MD step = 116100 step time: 00:00:00.157526 Performance: 72.989 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:55:14,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116100 23220 160.86 -178.01 17631 -17809 -17809 -0.00060956 -0.00087624 0.00033335 2.0951e+05 2024-05-08 01:55:30,019 INFO [main.py:798]
{rank 0/64} MD step = 116200 step time: 00:00:00.167647 Performance: 72.991 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:55:38,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116200 23240 158.09 -374.24 17327 -17701 -17701 -0.00076195 -0.00057146 0.00063813 2.0963e+05 2024-05-08 01:55:53,158 INFO [main.py:798]
{rank 0/64} MD step = 116300 step time: 00:00:00.154935 Performance: 72.993 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:56:02,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116300 23260 161.91 -238.36 17746 -17984 -17984 -0.00040002 -0.00089529 0.00032383 2.0982e+05 2024-05-08 01:56:17,985 INFO [main.py:798]
{rank 0/64} MD step = 116400 step time: 00:00:00.154213 Performance: 72.990 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:56:28,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116400 23280 161.15 79.061 17663 -17583 -17583 -0.00087624 -0.00060956 0.00060956 2.1003e+05 2024-05-08 01:56:42,678 INFO [main.py:798]
{rank 0/64} MD step = 116500 step time: 00:00:00.138949 Performance: 72.987 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:56:53,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116500 23300 160.07 -29.003 17544 -17573 -17573 -0.00055241 -0.00095243 0.00032383 2.1017e+05 2024-05-08 01:57:07,740 INFO [main.py:798]
{rank 0/64} MD step = 116600 step time: 00:00:00.138982 Performance: 72.983 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:57:17,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116600 23320 162.32 234.21 17791 -17557 -17557 -0.00085719 -0.00087624 0.00068575 2.1034e+05 2024-05-08 01:57:33,691 INFO [main.py:798]
{rank 0/64} MD step = 116700 step time: 00:00:00.156972 Performance: 72.977 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:57:41,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116700 23340 160.03 -258.68 17539 -17798 -17798 -0.00099053 -0.00045717 0.00099053 2.1052e+05 2024-05-08 01:57:56,381 INFO [main.py:798]
{rank 0/64} MD step = 116800 step time: 00:00:00.185002 Performance: 72.980 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:58:05,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116800 23360 158.58 -382.4 17381 -17763 -17763 -0.00052384 -0.00045717 0.00014287 2.1068e+05 2024-05-08 01:58:20,171 INFO [main.py:798]
{rank 0/64} MD step = 116900 step time: 00:00:00.150807 Performance: 72.979 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:58:26,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116900 23380 161.36 -188.17 17685 -17874 -17874 -0.00076195 -0.00053336 0.00076195 2.1083e+05 2024-05-08 01:58:42,167 INFO [main.py:798]
{rank 0/64} MD step = 117000 step time: 00:00:00.144422 Performance: 72.984 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:58:50,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117000 23400 160.73 -140.42 17616 -17757 -17757 -0.00080957 -0.00053336 0.00099053 2.11e+05 2024-05-08 01:59:06,305 INFO [main.py:798]
{rank 0/64} MD step = 117100 step time: 00:00:00.179385 Performance: 72.983 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 01:59:14,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117100 23420 159.66 -164.32 17499 -17663 -17663 -0.00049527 -0.0007048 0.00032383 2.1118e+05 2024-05-08 01:59:30,278 INFO [main.py:798]
{rank 0/64} MD step = 117200 step time: 00:00:00.153870 Performance: 72.982 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 01:59:39,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117200 23440 158.34 -196.33 17354 -17551 -17551 -0.00054289 -0.00072385 0.00068575 2.1133e+05 2024-05-08 01:59:54,524 INFO [main.py:798]
{rank 0/64} MD step = 117300 step time: 00:00:00.146957 Performance: 72.980 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:00:03,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117300 23460 158.28 -176.44 17348 -17524 -17524 -0.00032383 -0.00072385 0.00072385 2.1156e+05 2024-05-08 02:00:19,554 INFO [main.py:798]
{rank 0/64} MD step = 117400 step time: 00:00:00.162540 Performance: 72.977 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:00:27,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117400 23480 162.51 78.523 17811 -17732 -17732 -0.00095243 -0.00063813 0.00068575 2.1172e+05 2024-05-08 02:00:42,225 INFO [main.py:798]
{rank 0/64} MD step = 117500 step time: 00:00:00.150194 Performance: 72.980 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:00:51,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117500 23500 161.47 56.806 17698 -17641 -17641 -0.0006667 -0.00062861 0.00026668 2.1189e+05 2024-05-08 02:01:07,133 INFO [main.py:798]
{rank 0/64} MD step = 117600 step time: 00:00:00.150635 Performance: 72.976 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:01:18,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117600 23520 163.39 55.063 17908 -17853 -17853 -0.00038097 -0.00091434 0.00040002 2.1206e+05 2024-05-08 02:01:34,311 INFO [main.py:798]
{rank 0/64} MD step = 117700 step time: 00:00:00.156628 Performance: 72.967 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:01:41,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117700 23540 158.96 -447.43 17422 -17869 -17869 -0.00081909 -0.00064766 0.00087624 2.122e+05 2024-05-08 02:01:56,718 INFO [main.py:798]
{rank 0/64} MD step = 117800 step time: 00:00:00.147253 Performance: 72.970 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:02:03,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117800 23560 160.45 -59.653 17586 -17645 -17645 -0.00068575 -0.00068575 0.00071433 2.1239e+05 2024-05-08 02:02:18,851 INFO [main.py:798]
{rank 0/64} MD step = 117900 step time: 00:00:00.155666 Performance: 72.974 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:02:25,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 117900 23580 157.21 -484.42 17231 -17715 -17715 -0.0007429 -0.00073337 0.00076195 2.126e+05 2024-05-08 02:02:40,021 INFO [main.py:798]
{rank 0/64} MD step = 118000 step time: 00:00:00.147686 Performance: 72.981 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:02:47,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118000 23600 159.95 -291.62 17531 -17823 -17823 -0.00053336 -0.00030478 0.00059051 2.128e+05 2024-05-08 02:03:02,721 INFO [main.py:798]
{rank 0/64} MD step = 118100 step time: 00:00:00.156893 Performance: 72.984 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 02:03:11,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118100 23620 160.32 -106.96 17571 -17678 -17678 -0.0011429 -0.00087624 0.00093339 2.1296e+05 2024-05-08 02:03:26,992 INFO [main.py:798]
{rank 0/64} MD step = 118200 step time: 00:00:00.155520 Performance: 72.982 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:03:36,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118200 23640 159.12 -240.08 17440 -17680 -17680 -0.00060956 -0.00020954 0.00087624 2.1317e+05 2024-05-08 02:03:52,152 INFO [main.py:798]
{rank 0/64} MD step = 118300 step time: 00:00:00.156919 Performance: 72.978 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:03:55,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118300 23660 160.99 -121.29 17645 -17766 -17766 -0.00083814 -0.00049527 0.00030478 2.133e+05 2024-05-08 02:04:11,505 INFO [main.py:798]
{rank 0/64} MD step = 118400 step time: 00:00:00.160947 Performance: 72.989 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 02:04:17,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118400 23680 162.82 113.75 17845 -17731 -17731 -0.00095243 -0.00047622 0.00033335 2.1352e+05 2024-05-08 02:04:32,610 INFO [main.py:798]
{rank 0/64} MD step = 118500 step time: 00:00:00.154094 Performance: 72.996 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 02:04:37,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118500 23700 159.35 -97.173 17465 -17563 -17563 -0.0007048 -0.0006667 0.00060956 2.1371e+05 2024-05-08 02:04:53,837 INFO [main.py:798]
{rank 0/64} MD step = 118600 step time: 00:00:00.153007 Performance: 73.002 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 02:04:59,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118600 23720 158.81 -379.18 17406 -17785 -17785 -0.00072385 -0.00091434 0.00099053 2.1389e+05 2024-05-08 02:05:14,345 INFO [main.py:798]
{rank 0/64} MD step = 118700 step time: 00:00:00.144385 Performance: 73.011 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 02:05:21,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118700 23740 157.89 -435.82 17305 -17740 -17740 -0.0010763 -0.00057146 0.00030478 2.1406e+05 2024-05-08 02:05:36,932 INFO [main.py:798]
{rank 0/64} MD step = 118800 step time: 00:00:00.156840 Performance: 73.014 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 02:05:43,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118800 23760 159.58 -146.89 17490 -17637 -17637 -0.00076195 -0.0004286 0.00053336 2.1425e+05 2024-05-08 02:05:58,280 INFO [main.py:798]
{rank 0/64} MD step = 118900 step time: 00:00:00.148104 Performance: 73.020 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:06:06,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118900 23780 159.82 -498.72 17517 -18015 -18015 -0.00091434 -0.00053336 0.0006667 2.1433e+05 2024-05-08 02:06:21,645 INFO [main.py:798]
{rank 0/64} MD step = 119000 step time: 00:00:00.157625 Performance: 73.020 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:06:31,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119000 23800 162 -144.82 17755 -17900 -17900 -0.00057146 -0.00060956 0.00076195 2.1452e+05 2024-05-08 02:06:45,871 INFO [main.py:798]
{rank 0/64} MD step = 119100 step time: 00:00:00.137611 Performance: 73.019 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:06:51,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119100 23820 162.27 119.25 17785 -17665 -17665 -0.00038097 -0.00075242 0.00022858 2.1469e+05 2024-05-08 02:07:08,318 INFO [main.py:798]
{rank 0/64} MD step = 119200 step time: 00:00:00.151739 Performance: 73.022 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:07:16,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119200 23840 161.35 -211.17 17684 -17895 -17895 -0.00045717 -0.00075242 0.00049527 2.1486e+05 2024-05-08 02:07:31,423 INFO [main.py:798]
{rank 0/64} MD step = 119300 step time: 00:00:00.149609 Performance: 73.023 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:07:41,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119300 23860 160.4 -116.5 17580 -17697 -17697 -0.00085719 -0.00062861 0.00055241 2.1504e+05 2024-05-08 02:07:56,184 INFO [main.py:798]
{rank 0/64} MD step = 119400 step time: 00:00:00.170428 Performance: 73.021 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:08:03,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119400 23880 161.97 90.684 17752 -17661 -17661 -0.00076195 -0.00034288 0.00059051 2.1523e+05 2024-05-08 02:08:19,031 INFO [main.py:798]
{rank 0/64} MD step = 119500 step time: 00:00:00.155825 Performance: 73.023 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:08:25,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119500 23900 160.93 -156.93 17639 -17796 -17796 -0.0010667 -0.00076195 0.00040955 2.1541e+05 2024-05-08 02:08:41,477 INFO [main.py:798]
{rank 0/64} MD step = 119600 step time: 00:00:00.165735 Performance: 73.026 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:08:49,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119600 23920 160.97 -143.54 17643 -17786 -17786 -0.00091434 -0.00083814 0.00053336 2.1556e+05 2024-05-08 02:09:04,428 INFO [main.py:798]
{rank 0/64} MD step = 119700 step time: 00:00:00.150112 Performance: 73.028 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:09:13,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119700 23940 161.13 -176.35 17660 -17836 -17836 -0.00064766 -0.00059051 0.00083814 2.1578e+05 2024-05-08 02:09:27,377 INFO [main.py:798]
{rank 0/64} MD step = 119800 step time: 00:00:00.138335 Performance: 73.030 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:09:41,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119800 23960 158.95 -259.57 17421 -17680 -17680 -0.00060003 -0.00067623 0.00034288 2.1599e+05 2024-05-08 02:09:56,254 INFO [main.py:798]
{rank 0/64} MD step = 119900 step time: 00:00:00.167765 Performance: 73.016 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 02:10:03,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119900 23980 161.26 -68.492 17674 -17742 -17742 -0.00097148 -0.00051431 0.00038097 2.1614e+05 2024-05-08 02:10:18,428 INFO [main.py:798]
{rank 0/64} MD step = 120000 step time: 00:00:00.144997 Performance: 73.020 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:10:26,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120000 24000 160.44 -222.19 17584 -17806 -17806 -0.00049527 -0.00081909 0.00060956 2.1631e+05 2024-05-08 02:10:41,106 INFO [main.py:798]
{rank 0/64} MD step = 120100 step time: 00:00:00.136703 Performance: 73.023 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:10:47,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120100 24020 163.05 436.53 17870 -17434 -17434 -0.00051431 -0.00076195 0.00075242 2.1651e+05 2024-05-08 02:11:01,712 INFO [main.py:798]
{rank 0/64} MD step = 120200 step time: 00:00:00.144817 Performance: 73.030 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:11:08,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120200 24040 160.7 -22.415 17613 -17636 -17636 -0.00068575 -0.00083814 0.00068575 2.1667e+05 2024-05-08 02:11:24,257 INFO [main.py:798]
{rank 0/64} MD step = 120300 step time: 00:00:00.147377 Performance: 73.033 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:11:31,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120300 24060 159.91 -99.475 17527 -17626 -17626 -0.0007429 -0.00055241 0.00068575 2.1683e+05 2024-05-08 02:11:46,547 INFO [main.py:798]
{rank 0/64} MD step = 120400 step time: 00:00:00.160338 Performance: 73.037 ns/day 0.329 hours/ns 4.227 steps/s 2024-05-08 02:11:56,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120400 24080 159.41 -95.99 17472 -17568 -17568 -0.00068575 -0.00062861 0.00089529 2.1698e+05 2024-05-08 02:12:11,246 INFO [main.py:798]
{rank 0/64} MD step = 120500 step time: 00:00:00.154496 Performance: 73.034 ns/day 0.329 hours/ns 4.227 steps/s 2024-05-08 02:12:19,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120500 24100 159.5 -83.627 17481 -17565 -17565 -0.00064766 -0.00049527 0.00026668 2.1716e+05 2024-05-08 02:12:36,499 INFO [main.py:798]
{rank 0/64} MD step = 120600 step time: 00:00:00.137948 Performance: 73.030 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:12:48,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120600 24120 161.3 27.033 17679 -17652 -17652 -0.00060956 -0.00099053 0.00041431 2.1729e+05 2024-05-08 02:13:04,136 INFO [main.py:798]
{rank 0/64} MD step = 120700 step time: 00:00:00.152655 Performance: 73.020 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:13:11,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120700 24140 161.23 148.3 17671 -17523 -17523 -0.00080005 -0.00083814 0.00032383 2.1747e+05 2024-05-08 02:13:27,026 INFO [main.py:798]
{rank 0/64} MD step = 120800 step time: 00:00:00.141041 Performance: 73.022 ns/day 0.329 hours/ns 4.226 steps/s 2024-05-08 02:13:40,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120800 24160 158.15 -276.69 17333 -17610 -17610 -0.00080005 -0.00068575 0.00064766 2.1766e+05 2024-05-08 02:13:55,136 INFO [main.py:798]
{rank 0/64} MD step = 120900 step time: 00:00:00.147829 Performance: 73.010 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 02:14:09,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120900 24180 159.92 -207.09 17528 -17735 -17735 -0.00047622 -0.00054289 0.00087624 2.1778e+05 2024-05-08 02:14:24,637 INFO [main.py:798]
{rank 0/64} MD step = 121000 step time: 00:00:00.150462 Performance: 72.996 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 02:14:34,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121000 24200 159.93 -108.84 17528 -17637 -17637 -0.00087624 -0.00067147 0.00076195 2.1793e+05 2024-05-08 02:14:49,111 INFO [main.py:798]
{rank 0/64} MD step = 121100 step time: 00:00:00.156500 Performance: 72.994 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 02:14:56,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121100 24220 158.75 -158.01 17399 -17557 -17557 -0.00060956 -0.0007429 0.00060956 2.1814e+05 2024-05-08 02:15:10,807 INFO [main.py:798]
{rank 0/64} MD step = 121200 step time: 00:00:00.146434 Performance: 72.999 ns/day 0.329 hours/ns 4.224 steps/s 2024-05-08 02:15:16,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121200 24240 160.41 -263.46 17581 -17844 -17844 -0.00049527 -0.00095243 0.00064766 2.1828e+05 2024-05-08 02:15:31,320 INFO [main.py:798]
{rank 0/64} MD step = 121300 step time: 00:00:00.140493 Performance: 73.007 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 02:15:38,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121300 24260 159.27 -288.92 17456 -17745 -17745 -0.00076195 -0.00061908 0.00050479 2.1851e+05 2024-05-08 02:15:54,054 INFO [main.py:798]
{rank 0/64} MD step = 121400 step time: 00:00:00.160637 Performance: 73.009 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 02:16:03,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121400 24280 161.76 -9.6853 17729 -17739 -17739 -0.00049527 -0.0010477 0.00085719 2.1865e+05 2024-05-08 02:16:17,927 INFO [main.py:798]
{rank 0/64} MD step = 121500 step time: 00:00:00.149271 Performance: 73.008 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 02:16:28,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121500 24300 161.58 34.907 17709 -17674 -17674 -0.00072385 -0.00064766 0.00083814 2.1887e+05 2024-05-08 02:16:43,754 INFO [main.py:798]
{rank 0/64} MD step = 121600 step time: 00:00:00.139824 Performance: 73.003 ns/day 0.329 hours/ns 4.225 steps/s 2024-05-08 02:17:01,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121600 24320 159.16 -341.35 17444 -17785 -17785 -0.0007048 -0.0006667 0.00045717 2.1908e+05 2024-05-08 02:17:16,493 INFO [main.py:798]
{rank 0/64} MD step = 121700 step time: 00:00:00.144513 Performance: 72.980 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:17:25,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121700 24340 157.75 -452.08 17289 -17741 -17741 -0.00053336 -0.00040002 0.0010096 2.1926e+05 2024-05-08 02:17:41,790 INFO [main.py:798]
{rank 0/64} MD step = 121800 step time: 00:00:00.160842 Performance: 72.976 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:17:50,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121800 24360 159.27 -95.618 17457 -17552 -17552 -0.00041907 -0.00034288 0.00068575 2.1942e+05 2024-05-08 02:18:04,880 INFO [main.py:798]
{rank 0/64} MD step = 121900 step time: 00:00:00.150489 Performance: 72.977 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:18:15,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 121900 24380 161.31 -61.005 17680 -17741 -17741 -0.00048574 -0.00085719 0.00072385 2.1963e+05 2024-05-08 02:18:30,586 INFO [main.py:798]
{rank 0/64} MD step = 122000 step time: 00:00:00.154047 Performance: 72.972 ns/day 0.329 hours/ns 4.223 steps/s 2024-05-08 02:18:42,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122000 24400 160.26 -188.52 17564 -17753 -17753 -0.00076195 -0.00020954 0.00045717 2.1976e+05 2024-05-08 02:18:58,330 INFO [main.py:798]
{rank 0/64} MD step = 122100 step time: 00:00:00.150293 Performance: 72.962 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-08 02:19:07,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122100 24420 158.45 -209.11 17366 -17576 -17576 -0.00068575 -0.000781 0.00064766 2.1996e+05 2024-05-08 02:19:23,426 INFO [main.py:798]
{rank 0/64} MD step = 122200 step time: 00:00:00.151247 Performance: 72.958 ns/day 0.329 hours/ns 4.222 steps/s 2024-05-08 02:19:45,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122200 24440 159.55 -159.53 17487 -17646 -17646 -0.00057146 -0.0007048 0.00045717 2.2012e+05 2024-05-08 02:20:00,145 INFO [main.py:798]
{rank 0/64} MD step = 122300 step time: 00:00:00.159123 Performance: 72.926 ns/day 0.329 hours/ns 4.220 steps/s 2024-05-08 02:20:14,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122300 24460 159.35 -284.93 17465 -17750 -17750 -0.00055241 -0.00091434 0.00083814 2.203e+05 2024-05-08 02:20:28,545 INFO [main.py:798]
{rank 0/64} MD step = 122400 step time: 00:00:00.148627 Performance: 72.914 ns/day 0.329 hours/ns 4.220 steps/s 2024-05-08 02:20:36,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122400 24480 158.57 -418.46 17380 -17798 -17798 -0.00045717 -0.00038097 0.00057146 2.2049e+05 2024-05-08 02:20:52,859 INFO [main.py:798]
{rank 0/64} MD step = 122500 step time: 00:00:00.149055 Performance: 72.912 ns/day 0.329 hours/ns 4.219 steps/s 2024-05-08 02:21:08,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122500 24500 159.58 64.881 17491 -17426 -17426 -0.0007048 -0.00057146 0.00081909 2.2072e+05 2024-05-08 02:21:23,730 INFO [main.py:798]
{rank 0/64} MD step = 122600 step time: 00:00:00.155697 Performance: 72.894 ns/day 0.329 hours/ns 4.218 steps/s 2024-05-08 02:21:31,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122600 24520 160.05 -259.03 17541 -17800 -17800 -0.00081909 -0.00043812 0.00030478 2.2088e+05 2024-05-08 02:21:46,764 INFO [main.py:798]
{rank 0/64} MD step = 122700 step time: 00:00:00.146180 Performance: 72.896 ns/day 0.329 hours/ns 4.219 steps/s 2024-05-08 02:21:55,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122700 24540 159.5 -109.87 17481 -17591 -17591 -0.0010667 -0.00089529 0.00076195 2.2109e+05 2024-05-08 02:22:11,509 INFO [main.py:798]
{rank 0/64} MD step = 122800 step time: 00:00:00.152045 Performance: 72.893 ns/day 0.329 hours/ns 4.218 steps/s 2024-05-08 02:22:23,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122800 24560 160.91 -254.9 17636 -17891 -17891 -0.00057146 -0.00030478 0.00072385 2.2124e+05 2024-05-08 02:22:39,027 INFO [main.py:798]
{rank 0/64} MD step = 122900 step time: 00:00:00.156441 Performance: 72.884 ns/day 0.329 hours/ns 4.218 steps/s 2024-05-08 02:22:50,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 122900 24580 162.62 27.999 17823 -17795 -17795 -0.0010477 -0.00060956 0.00093339 2.2142e+05 2024-05-08 02:23:05,507 INFO [main.py:798]
{rank 0/64} MD step = 123000 step time: 00:00:00.154244 Performance: 72.877 ns/day 0.329 hours/ns 4.217 steps/s 2024-05-08 02:23:16,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123000 24600 160.73 127.05 17616 -17489 -17489 -0.0010667 -0.00051431 0.00091434 2.2162e+05 2024-05-08 02:23:31,811 INFO [main.py:798]
{rank 0/64} MD step = 123100 step time: 00:00:00.143525 Performance: 72.870 ns/day 0.329 hours/ns 4.217 steps/s 2024-05-08 02:23:44,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123100 24620 160.71 -52.892 17614 -17667 -17667 -0.00030478 -0.00076195 0.00076195 2.2179e+05 2024-05-08 02:23:59,884 INFO [main.py:798]
{rank 0/64} MD step = 123200 step time: 00:00:00.167454 Performance: 72.860 ns/day 0.329 hours/ns 4.216 steps/s 2024-05-08 02:24:10,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123200 24640 161.3 -164.98 17678 -17843 -17843 -0.00083814 -0.00083814 0.00060956 2.2197e+05 2024-05-08 02:24:26,826 INFO [main.py:798]
{rank 0/64} MD step = 123300 step time: 00:00:00.136255 Performance: 72.852 ns/day 0.329 hours/ns 4.216 steps/s 2024-05-08 02:24:35,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123300 24660 159.89 -156.18 17525 -17681 -17681 -0.00080005 -0.00041907 0.00053336 2.2218e+05 2024-05-08 02:24:51,348 INFO [main.py:798]
{rank 0/64} MD step = 123400 step time: 00:00:00.143277 Performance: 72.850 ns/day 0.329 hours/ns 4.216 steps/s 2024-05-08 02:25:00,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123400 24680 160.17 -182.33 17555 -17738 -17738 -0.00053336 -0.00099053 0.00080005 2.224e+05 2024-05-08 02:25:16,395 INFO [main.py:798]
{rank 0/64} MD step = 123500 step time: 00:00:00.165903 Performance: 72.846 ns/day 0.329 hours/ns 4.216 steps/s 2024-05-08 02:25:24,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123500 24700 158.95 -340.42 17422 -17762 -17762 -0.00037145 -0.00062861 0.00083814 2.225e+05 2024-05-08 02:25:41,144 INFO [main.py:798]
{rank 0/64} MD step = 123600 step time: 00:00:00.154567 Performance: 72.844 ns/day 0.329 hours/ns 4.215 steps/s 2024-05-08 02:25:50,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123600 24720 161.21 56.078 17668 -17612 -17612 -0.00049527 -0.00080005 0.00064766 2.2272e+05 2024-05-08 02:26:05,709 INFO [main.py:798]
{rank 0/64} MD step = 123700 step time: 00:00:00.149081 Performance: 72.842 ns/day 0.329 hours/ns 4.215 steps/s 2024-05-08 02:26:22,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123700 24740 162.21 33.522 17778 -17745 -17745 -0.00086195 -0.00049527 0.00043812 2.2291e+05 2024-05-08 02:26:37,450 INFO [main.py:798]
{rank 0/64} MD step = 123800 step time: 00:00:00.146617 Performance: 72.822 ns/day 0.330 hours/ns 4.214 steps/s 2024-05-08 02:26:52,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123800 24760 158.05 -303.09 17323 -17626 -17626 -0.00057146 -0.00064766 0.00095243 2.2307e+05 2024-05-08 02:27:07,990 INFO [main.py:798]
{rank 0/64} MD step = 123900 step time: 00:00:00.147704 Performance: 72.805 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-08 02:27:15,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 123900 24780 160.35 -96.539 17575 -17671 -17671 -0.00060956 -0.00038097 0.00080957 2.2327e+05 2024-05-08 02:27:30,306 INFO [main.py:798]
{rank 0/64} MD step = 124000 step time: 00:00:00.143979 Performance: 72.808 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-08 02:27:37,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124000 24800 160.69 -3.0995 17612 -17615 -17615 -0.00053336 -0.00062861 0.00051431 2.2343e+05 2024-05-08 02:27:53,588 INFO [main.py:798]
{rank 0/64} MD step = 124100 step time: 00:00:00.139978 Performance: 72.809 ns/day 0.330 hours/ns 4.214 steps/s 2024-05-08 02:28:01,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124100 24820 158.27 -407.98 17346 -17754 -17754 -0.00041907 -0.000781 0.00053336 2.2362e+05 2024-05-08 02:28:16,684 INFO [main.py:798]
{rank 0/64} MD step = 124200 step time: 00:00:00.155939 Performance: 72.811 ns/day 0.330 hours/ns 4.214 steps/s 2024-05-08 02:28:23,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124200 24840 161.13 46.24 17660 -17613 -17613 -0.00036193 -0.00043812 0.00068575 2.2382e+05 2024-05-08 02:28:41,307 INFO [main.py:798]
{rank 0/64} MD step = 124300 step time: 00:00:00.140707 Performance: 72.809 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-08 02:28:49,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124300 24860 160.1 -218.12 17547 -17765 -17765 -0.00064766 -0.00072385 0.0007429 2.2399e+05 2024-05-08 02:29:05,822 INFO [main.py:798]
{rank 0/64} MD step = 124400 step time: 00:00:00.148959 Performance: 72.807 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-08 02:29:17,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124400 24880 159.47 -274.16 17478 -17752 -17752 -0.00057146 -0.00091434 0.00047622 2.2416e+05 2024-05-08 02:29:33,196 INFO [main.py:798]
{rank 0/64} MD step = 124500 step time: 00:00:00.149818 Performance: 72.798 ns/day 0.330 hours/ns 4.213 steps/s 2024-05-08 02:29:46,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124500 24900 159.01 -74.26 17428 -17502 -17502 -0.00060956 -0.00055241 0.00089529 2.2436e+05 2024-05-08 02:30:02,504 INFO [main.py:798]
{rank 0/64} MD step = 124600 step time: 00:00:00.156231 Performance: 72.784 ns/day 0.330 hours/ns 4.212 steps/s 2024-05-08 02:30:20,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124600 24920 160.48 52.334 17588 -17536 -17536 -0.00040955 -0.00081909 0.00091434 2.2459e+05 2024-05-08 02:30:36,800 INFO [main.py:798]
{rank 0/64} MD step = 124700 step time: 00:00:00.154313 Performance: 72.758 ns/day 0.330 hours/ns 4.211 steps/s 2024-05-08 02:31:04,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124700 24940 159.13 -254.32 17441 -17695 -17695 -0.00092386 -0.00032383 0.00060956 2.248e+05 2024-05-08 02:31:20,107 INFO [main.py:798]
{rank 0/64} MD step = 124800 step time: 00:00:00.148140 Performance: 72.710 ns/day 0.330 hours/ns 4.208 steps/s 2024-05-08 02:31:38,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124800 24960 161.22 89.449 17670 -17581 -17581 -0.00065718 -0.00062861 0.00049527 2.25e+05 2024-05-08 02:31:54,076 INFO [main.py:798]
{rank 0/64} MD step = 124900 step time: 00:00:00.151651 Performance: 72.685 ns/day 0.330 hours/ns 4.206 steps/s 2024-05-08 02:32:09,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124900 24980 159.7 -238.1 17504 -17742 -17742 -0.00080005 -0.00068575 0.00038097 2.2521e+05 2024-05-08 02:32:23,916 INFO [main.py:798]
{rank 0/64} MD step = 125000 step time: 00:00:00.149437 Performance: 72.671 ns/day 0.330 hours/ns 4.205 steps/s 2024-05-08 02:32:32,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125000 25000 160.67 -88.813 17610 -17699 -17699 -0.000781 -0.00060956 0.00045717 2.2538e+05 2024-05-08 02:32:48,266 INFO [main.py:798]
{rank 0/64} MD step = 125100 step time: 00:00:00.151946 Performance: 72.669 ns/day 0.330 hours/ns 4.205 steps/s 2024-05-08 02:32:58,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125100 25020 160.81 57.597 17625 -17567 -17567 -0.00057146 -0.00085719 0.00048574 2.2555e+05 2024-05-08 02:33:13,691 INFO [main.py:798]
{rank 0/64} MD step = 125200 step time: 00:00:00.159532 Performance: 72.665 ns/day 0.330 hours/ns 4.205 steps/s 2024-05-08 02:33:27,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125200 25040 159.18 28.39 17446 -17418 -17418 -0.00042383 -0.00060956 0.00030478 2.2578e+05 2024-05-08 02:33:42,018 INFO [main.py:798]
{rank 0/64} MD step = 125300 step time: 00:00:00.162252 Performance: 72.654 ns/day 0.330 hours/ns 4.205 steps/s 2024-05-08 02:33:55,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125300 25060 159.63 -116.4 17495 -17612 -17612 -0.0006667 -0.00053336 0.00057146 2.2597e+05 2024-05-08 02:34:11,789 INFO [main.py:798]
{rank 0/64} MD step = 125400 step time: 00:00:00.167363 Performance: 72.639 ns/day 0.330 hours/ns 4.204 steps/s 2024-05-08 02:34:21,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125400 25080 159.83 -198.75 17517 -17716 -17716 -0.0006667 -0.00099053 0.00055241 2.2613e+05 2024-05-08 02:34:35,976 INFO [main.py:798]
{rank 0/64} MD step = 125500 step time: 00:00:00.157928 Performance: 72.638 ns/day 0.330 hours/ns 4.204 steps/s 2024-05-08 02:34:46,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125500 25100 161.44 87.096 17694 -17607 -17607 -0.00060956 -0.00040955 0.00038097 2.2632e+05 2024-05-08 02:35:01,014 INFO [main.py:798]
{rank 0/64} MD step = 125600 step time: 00:00:00.135982 Performance: 72.635 ns/day 0.330 hours/ns 4.203 steps/s 2024-05-08 02:35:11,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125600 25120 160.55 -75.01 17597 -17672 -17672 -0.00019049 -0.00087624 0.00059051 2.2645e+05 2024-05-08 02:35:26,324 INFO [main.py:798]
{rank 0/64} MD step = 125700 step time: 00:00:00.180753 Performance: 72.632 ns/day 0.330 hours/ns 4.203 steps/s 2024-05-08 02:35:34,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125700 25140 160.74 -114.14 17618 -17732 -17732 -0.00060003 -0.00068575 0.00038097 2.2668e+05 2024-05-08 02:35:49,544 INFO [main.py:798]
{rank 0/64} MD step = 125800 step time: 00:00:00.139762 Performance: 72.633 ns/day 0.330 hours/ns 4.203 steps/s 2024-05-08 02:36:10,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125800 25160 160.51 -112.48 17592 -17704 -17704 -0.00083814 -0.000781 0.00060956 2.2682e+05 2024-05-08 02:36:25,334 INFO [main.py:798]
{rank 0/64} MD step = 125900 step time: 00:00:00.154870 Performance: 72.604 ns/day 0.331 hours/ns 4.202 steps/s 2024-05-08 02:36:37,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125900 25180 160.56 15.051 17598 -17583 -17583 -0.0006667 -0.00047622 0.0006667 2.2699e+05 2024-05-08 02:36:51,626 INFO [main.py:798]
{rank 0/64} MD step = 126000 step time: 00:00:00.142375 Performance: 72.598 ns/day 0.331 hours/ns 4.201 steps/s 2024-05-08 02:37:07,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126000 25200 160.37 61.31 17577 -17515 -17515 -0.00090481 -0.00048574 0.00088576 2.2719e+05 2024-05-08 02:37:22,025 INFO [main.py:798]
{rank 0/64} MD step = 126100 step time: 00:00:00.143673 Performance: 72.582 ns/day 0.331 hours/ns 4.200 steps/s 2024-05-08 02:37:30,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126100 25220 159.69 -259.98 17503 -17763 -17763 -0.00083814 -0.0010477 0.00087624 2.2731e+05 2024-05-08 02:37:46,581 INFO [main.py:798]
{rank 0/64} MD step = 126200 step time: 00:00:00.148414 Performance: 72.580 ns/day 0.331 hours/ns 4.200 steps/s 2024-05-08 02:37:54,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126200 25240 157.89 -456.09 17305 -17762 -17762 -0.00064766 -0.00087624 0.00030478 2.2748e+05 2024-05-08 02:38:09,325 INFO [main.py:798]
{rank 0/64} MD step = 126300 step time: 00:00:00.137460 Performance: 72.583 ns/day 0.331 hours/ns 4.200 steps/s 2024-05-08 02:38:19,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126300 25260 158.52 -401.02 17374 -17775 -17775 -0.00041907 -0.00068575 0.00076195 2.2768e+05 2024-05-08 02:38:35,235 INFO [main.py:798]
{rank 0/64} MD step = 126400 step time: 00:00:00.149897 Performance: 72.578 ns/day 0.331 hours/ns 4.200 steps/s 2024-05-08 02:38:46,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126400 25280 158.77 -484.37 17402 -17886 -17886 -0.00040002 -0.00067623 0.00087624 2.2784e+05 2024-05-08 02:39:01,895 INFO [main.py:798]
{rank 0/64} MD step = 126500 step time: 00:00:00.156917 Performance: 72.571 ns/day 0.331 hours/ns 4.200 steps/s 2024-05-08 02:39:10,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126500 25300 160.3 -107.38 17569 -17677 -17677 -0.00091434 -0.00043812 0.0002524 2.2806e+05 2024-05-08 02:39:26,886 INFO [main.py:798]
{rank 0/64} MD step = 126600 step time: 00:00:00.154466 Performance: 72.568 ns/day 0.331 hours/ns 4.200 steps/s 2024-05-08 02:39:38,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126600 25320 162.3 -34.893 17788 -17823 -17823 -0.00095243 -0.00051431 0.00057146 2.2827e+05 2024-05-08 02:39:53,414 INFO [main.py:798]
{rank 0/64} MD step = 126700 step time: 00:00:00.152211 Performance: 72.561 ns/day 0.331 hours/ns 4.199 steps/s 2024-05-08 02:40:07,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126700 25340 158.13 -509.41 17331 -17840 -17840 -0.00087624 -0.00068575 0.00057146 2.2847e+05 2024-05-08 02:40:22,096 INFO [main.py:798]
{rank 0/64} MD step = 126800 step time: 00:00:00.142462 Performance: 72.550 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-08 02:40:33,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126800 25360 157.94 -268.03 17310 -17578 -17578 -0.00060956 -0.0010286 -0.00030478 2.287e+05 2024-05-08 02:40:49,752 INFO [main.py:798]
{rank 0/64} MD step = 126900 step time: 00:00:00.147815 Performance: 72.541 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-08 02:41:00,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126900 25380 159.69 -156.03 17503 -17659 -17659 -0.00038097 -0.00080005 0.00045717 2.2885e+05 2024-05-08 02:41:15,469 INFO [main.py:798]
{rank 0/64} MD step = 127000 step time: 00:00:00.143549 Performance: 72.536 ns/day 0.331 hours/ns 4.198 steps/s 2024-05-08 02:41:27,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127000 25400 157.45 -600.66 17256 -17857 -17857 -0.0007429 -0.00076195 0.00029525 2.2906e+05 2024-05-08 02:41:46,373 INFO [main.py:798]
{rank 0/64} MD step = 127100 step time: 00:00:00.163845 Performance: 72.519 ns/day 0.331 hours/ns 4.197 steps/s 2024-05-08 02:41:56,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127100 25420 158.01 -352.79 17318 -17671 -17671 -0.00049527 -0.00080005 0.00060956 2.2925e+05 2024-05-08 02:42:11,876 INFO [main.py:798]
{rank 0/64} MD step = 127200 step time: 00:00:00.148309 Performance: 72.515 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-08 02:42:22,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127200 25440 159.54 -262.84 17485 -17748 -17748 -0.00060956 -0.00041907 0.00055241 2.2945e+05 2024-05-08 02:42:38,376 INFO [main.py:798]
{rank 0/64} MD step = 127300 step time: 00:00:00.157071 Performance: 72.509 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-08 02:42:50,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127300 25460 162.82 76.901 17846 -17769 -17769 -0.00064766 -0.00085719 0.00057146 2.2962e+05 2024-05-08 02:43:05,451 INFO [main.py:798]
{rank 0/64} MD step = 127400 step time: 00:00:00.161892 Performance: 72.501 ns/day 0.331 hours/ns 4.196 steps/s 2024-05-08 02:43:17,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127400 25480 159.75 -227.74 17508 -17736 -17736 -0.00068575 -0.00045717 0.00047622 2.2977e+05 2024-05-08 02:43:32,119 INFO [main.py:798]
{rank 0/64} MD step = 127500 step time: 00:00:00.154755 Performance: 72.494 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-08 02:43:42,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127500 25500 159.3 -410.83 17459 -17870 -17870 -0.00060956 -0.00090481 0.00053336 2.2994e+05 2024-05-08 02:43:57,801 INFO [main.py:798]
{rank 0/64} MD step = 127600 step time: 00:00:00.148006 Performance: 72.490 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-08 02:44:07,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127600 25520 157.88 -538.33 17304 -17842 -17842 -0.00043812 -0.00081909 0.00051431 2.3013e+05 2024-05-08 02:44:23,030 INFO [main.py:798]
{rank 0/64} MD step = 127700 step time: 00:00:00.136737 Performance: 72.486 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-08 02:44:31,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127700 25540 160.51 -240.72 17592 -17832 -17832 -0.00030478 -0.00080005 0.0010286 2.3031e+05 2024-05-08 02:44:47,785 INFO [main.py:798]
{rank 0/64} MD step = 127800 step time: 00:00:00.144643 Performance: 72.484 ns/day 0.331 hours/ns 4.195 steps/s 2024-05-08 02:44:59,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127800 25560 162.28 266.81 17786 -17519 -17519 -0.00060956 -0.00076195 0.00055241 2.305e+05 2024-05-08 02:45:15,168 INFO [main.py:798]
{rank 0/64} MD step = 127900 step time: 00:00:00.153231 Performance: 72.476 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-08 02:45:26,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127900 25580 162 60.975 17756 -17695 -17695 -0.00083814 -0.00076195 0.00088576 2.3069e+05 2024-05-08 02:45:41,845 INFO [main.py:798]
{rank 0/64} MD step = 128000 step time: 00:00:00.142877 Performance: 72.469 ns/day 0.331 hours/ns 4.194 steps/s 2024-05-08 02:45:54,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128000 25600 159.95 -186.76 17531 -17718 -17718 -0.00051431 -0.00057146 0.0003905 2.3087e+05 2024-05-08 02:46:10,240 INFO [main.py:798]
{rank 0/64} MD step = 128100 step time: 00:00:00.146373 Performance: 72.458 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-08 02:46:18,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128100 25620 159.85 2.2555 17520 -17518 -17518 -0.00093339 -0.00045717 0.00072385 2.311e+05 2024-05-08 02:46:34,013 INFO [main.py:798]
{rank 0/64} MD step = 128200 step time: 00:00:00.214871 Performance: 72.459 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-08 02:46:44,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128200 25640 160.88 -25.272 17633 -17658 -17658 -0.00036193 -0.00087624 0.00060956 2.3126e+05 2024-05-08 02:46:59,438 INFO [main.py:798]
{rank 0/64} MD step = 128300 step time: 00:00:00.148087 Performance: 72.455 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-08 02:47:10,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128300 25660 160.52 -131.04 17593 -17724 -17724 -0.00034288 -0.00095243 0.00064766 2.3139e+05 2024-05-08 02:47:26,104 INFO [main.py:798]
{rank 0/64} MD step = 128400 step time: 00:00:00.155950 Performance: 72.448 ns/day 0.331 hours/ns 4.193 steps/s 2024-05-08 02:47:35,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128400 25680 159.47 -173.01 17478 -17651 -17651 -0.00063337 -0.00085719 0.0003143 2.3158e+05 2024-05-08 02:47:50,823 INFO [main.py:798]
{rank 0/64} MD step = 128500 step time: 00:00:00.148844 Performance: 72.446 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-08 02:48:03,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128500 25700 162.49 59.42 17809 -17749 -17749 -0.00083814 -0.00059051 0.00045717 2.3178e+05 2024-05-08 02:48:17,395 INFO [main.py:798]
{rank 0/64} MD step = 128600 step time: 00:00:00.149682 Performance: 72.440 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-08 02:48:27,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128600 25720 159.38 -376.4 17468 -17845 -17845 -0.00079052 -0.00057146 0.00081909 2.3193e+05 2024-05-08 02:48:42,286 INFO [main.py:798]
{rank 0/64} MD step = 128700 step time: 00:00:00.144206 Performance: 72.437 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-08 02:48:50,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128700 25740 160.45 -178.87 17586 -17764 -17764 -0.00045717 -0.00076195 0.00028573 2.3214e+05 2024-05-08 02:49:06,498 INFO [main.py:798]
{rank 0/64} MD step = 128800 step time: 00:00:00.151543 Performance: 72.436 ns/day 0.331 hours/ns 4.192 steps/s 2024-05-08 02:49:23,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128800 25760 159.25 -364.7 17454 -17819 -17819 -0.0010096 -0.00060956 0.00049527 2.3223e+05 2024-05-08 02:49:38,344 INFO [main.py:798]
{rank 0/64} MD step = 128900 step time: 00:00:00.144440 Performance: 72.418 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-08 02:49:48,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128900 25780 160.18 -205.64 17556 -17762 -17762 -0.00080005 -0.00060956 0.00019049 2.324e+05 2024-05-08 02:50:03,482 INFO [main.py:798]
{rank 0/64} MD step = 129000 step time: 00:00:00.148853 Performance: 72.415 ns/day 0.331 hours/ns 4.191 steps/s 2024-05-08 02:50:12,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129000 25800 159.71 -280.72 17504 -17785 -17785 -0.00017144 -0.00068575 0.00083814 2.3262e+05 2024-05-08 02:50:28,700 INFO [main.py:798]
{rank 0/64} MD step = 129100 step time: 00:00:00.145018 Performance: 72.411 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-08 02:50:41,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129100 25820 159.4 -327.3 17470 -17797 -17797 -0.00029525 -0.00076195 0.00053336 2.3277e+05 2024-05-08 02:50:57,128 INFO [main.py:798]
{rank 0/64} MD step = 129200 step time: 00:00:00.148410 Performance: 72.401 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-08 02:51:04,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129200 25840 157.9 -462.78 17306 -17768 -17768 -0.00028573 -0.00040002 0.00053336 2.3293e+05 2024-05-08 02:51:18,783 INFO [main.py:798]
{rank 0/64} MD step = 129300 step time: 00:00:00.150732 Performance: 72.406 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-08 02:51:26,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129300 25860 160.75 98.791 17619 -17520 -17520 -0.00047622 -0.00076671 0.00076195 2.3319e+05 2024-05-08 02:51:42,192 INFO [main.py:798]
{rank 0/64} MD step = 129400 step time: 00:00:00.152190 Performance: 72.407 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-08 02:51:49,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129400 25880 161.68 130.19 17720 -17590 -17590 -0.00060956 -0.00055717 0.0007429 2.333e+05 2024-05-08 02:52:04,831 INFO [main.py:798]
{rank 0/64} MD step = 129500 step time: 00:00:00.148683 Performance: 72.410 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-08 02:52:14,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129500 25900 158.69 -265.88 17393 -17659 -17659 -0.00053336 -0.00041907 0.00067623 2.3348e+05 2024-05-08 02:52:29,394 INFO [main.py:798]
{rank 0/64} MD step = 129600 step time: 00:00:00.153861 Performance: 72.408 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-08 02:52:40,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129600 25920 161.37 -71.143 17687 -17758 -17758 -0.00045717 -0.00022858 0.00080005 2.336e+05 2024-05-08 02:52:57,319 INFO [main.py:798]
{rank 0/64} MD step = 129700 step time: 00:00:00.147373 Performance: 72.399 ns/day 0.331 hours/ns 4.190 steps/s 2024-05-08 02:53:09,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129700 25940 159.38 -223.83 17468 -17692 -17692 -0.00089529 -0.00057146 0.00064766 2.3384e+05 2024-05-08 02:53:24,150 INFO [main.py:798]
{rank 0/64} MD step = 129800 step time: 00:00:00.145355 Performance: 72.392 ns/day 0.332 hours/ns 4.189 steps/s 2024-05-08 02:53:42,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129800 25960 161.29 -86.188 17678 -17764 -17764 -0.00080005 -0.00076195 0.00057146 2.3398e+05 2024-05-08 02:53:56,386 INFO [main.py:798]
{rank 0/64} MD step = 129900 step time: 00:00:00.144223 Performance: 72.372 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-08 02:54:06,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129900 25980 162.85 156.02 17848 -17692 -17692 -0.00099053 -0.00060956 0.00064766 2.3422e+05 2024-05-08 02:54:21,218 INFO [main.py:798]
{rank 0/64} MD step = 130000 step time: 00:00:00.149411 Performance: 72.370 ns/day 0.332 hours/ns 4.188 steps/s 2024-05-08 02:54:36,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130000 26000 160.22 -271.06 17560 -17831 -17831 -0.00065718 -0.00068575 0.00076195 2.3439e+05 2024-05-08 02:54:52,379 INFO [main.py:798]
{rank 0/64} MD step = 130100 step time: 00:00:00.158821 Performance: 72.353 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-08 02:55:06,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130100 26020 157.84 -439.21 17300 -17739 -17739 -0.00076195 -0.00080957 0.00072385 2.3455e+05 2024-05-08 02:55:21,521 INFO [main.py:798]
{rank 0/64} MD step = 130200 step time: 00:00:00.162866 Performance: 72.341 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 02:55:31,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130200 26040 160.89 -19.158 17633 -17652 -17652 -0.00091434 -0.00060956 0.00055241 2.3477e+05 2024-05-08 02:55:48,263 INFO [main.py:798]
{rank 0/64} MD step = 130300 step time: 00:00:00.152857 Performance: 72.334 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 02:55:58,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130300 26060 159.86 -63.292 17520 -17584 -17584 -0.00053336 -0.00043812 0.00034288 2.349e+05 2024-05-08 02:56:13,207 INFO [main.py:798]
{rank 0/64} MD step = 130400 step time: 00:00:00.161082 Performance: 72.332 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 02:56:22,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130400 26080 159.59 -289 17491 -17780 -17780 -0.00047622 -0.00091434 0.00064766 2.3508e+05 2024-05-08 02:56:37,050 INFO [main.py:798]
{rank 0/64} MD step = 130500 step time: 00:00:00.149680 Performance: 72.332 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 02:56:46,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130500 26100 158.73 -232.56 17397 -17630 -17630 -0.00095243 -0.00089529 0.00091434 2.3525e+05 2024-05-08 02:57:02,688 INFO [main.py:798]
{rank 0/64} MD step = 130600 step time: 00:00:00.146938 Performance: 72.328 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 02:57:11,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130600 26120 160.88 -118.41 17633 -17751 -17751 -0.00055241 -0.00021906 0.00030478 2.3538e+05 2024-05-08 02:57:26,763 INFO [main.py:798]
{rank 0/64} MD step = 130700 step time: 00:00:00.153445 Performance: 72.327 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 02:57:37,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130700 26140 158.64 -273.73 17387 -17661 -17661 -0.00052384 -0.00087624 -3.8097e-05 2.3558e+05 2024-05-08 02:57:52,563 INFO [main.py:798]
{rank 0/64} MD step = 130800 step time: 00:00:00.151555 Performance: 72.323 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 02:57:58,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130800 26160 160.3 -287.75 17569 -17856 -17856 -0.00076195 -0.00049527 0.00064766 2.3574e+05 2024-05-08 02:58:13,749 INFO [main.py:798]
{rank 0/64} MD step = 130900 step time: 00:00:00.146348 Performance: 72.329 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 02:58:19,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130900 26180 160.76 146.46 17619 -17473 -17473 -0.00034288 -0.00051431 0.00081909 2.3597e+05 2024-05-08 02:58:35,240 INFO [main.py:798]
{rank 0/64} MD step = 131000 step time: 00:00:00.150805 Performance: 72.335 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 02:58:40,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131000 26200 162.13 88.957 17770 -17681 -17681 -0.00080005 -0.00055241 0.00049527 2.3615e+05 2024-05-08 02:58:56,438 INFO [main.py:798]
{rank 0/64} MD step = 131100 step time: 00:00:00.170908 Performance: 72.341 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 02:59:04,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131100 26220 160.92 -129.07 17637 -17766 -17766 -0.00076195 -0.00040002 0.00053336 2.3628e+05 2024-05-08 02:59:20,206 INFO [main.py:798]
{rank 0/64} MD step = 131200 step time: 00:00:00.153393 Performance: 72.341 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 02:59:28,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131200 26240 159.9 -277.88 17525 -17803 -17803 -0.00041907 -0.00021906 0.00034288 2.3646e+05 2024-05-08 02:59:43,079 INFO [main.py:798]
{rank 0/64} MD step = 131300 step time: 00:00:00.149566 Performance: 72.344 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-08 02:59:51,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131300 26260 160.97 -9.178 17642 -17651 -17651 -0.00047622 -0.00064766 0.00053336 2.3667e+05 2024-05-08 03:00:19,144 INFO [main.py:798]
{rank 0/64} MD step = 131400 step time: 00:00:00.152830 Performance: 72.315 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 03:00:29,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131400 26280 160.2 -206.83 17559 -17765 -17765 -0.00059051 -0.00060956 0.00053336 2.3681e+05 2024-05-08 03:00:45,635 INFO [main.py:798]
{rank 0/64} MD step = 131500 step time: 00:00:00.161350 Performance: 72.309 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 03:00:53,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131500 26300 159.52 -341.64 17484 -17825 -17825 -0.0010477 -0.00076195 0.00093339 2.37e+05 2024-05-08 03:01:08,981 INFO [main.py:798]
{rank 0/64} MD step = 131600 step time: 00:00:00.148867 Performance: 72.311 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 03:01:19,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131600 26320 158.15 -344.09 17334 -17678 -17678 -0.00072385 -0.00047622 0.00080005 2.3722e+05 2024-05-08 03:01:34,743 INFO [main.py:798]
{rank 0/64} MD step = 131700 step time: 00:00:00.149249 Performance: 72.306 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 03:01:42,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131700 26340 159.11 -174.75 17439 -17614 -17614 -0.00095243 -0.00080005 0.00053336 2.3735e+05 2024-05-08 03:01:58,712 INFO [main.py:798]
{rank 0/64} MD step = 131800 step time: 00:00:00.158758 Performance: 72.306 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 03:02:10,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131800 26360 160.39 -170.96 17579 -17750 -17750 -0.00045717 -0.00080005 0.00081909 2.3751e+05 2024-05-08 03:02:26,035 INFO [main.py:798]
{rank 0/64} MD step = 131900 step time: 00:00:00.140044 Performance: 72.298 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 03:02:33,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 131900 26380 158.46 -309.92 17368 -17678 -17678 -0.00083814 -0.00030478 0.00045717 2.3768e+05 2024-05-08 03:02:48,776 INFO [main.py:798]
{rank 0/64} MD step = 132000 step time: 00:00:00.147766 Performance: 72.301 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 03:02:56,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132000 26400 160.31 -167.46 17571 -17738 -17738 -0.00049527 -0.00051431 0.000781 2.3784e+05 2024-05-08 03:03:12,203 INFO [main.py:798]
{rank 0/64} MD step = 132100 step time: 00:00:00.137278 Performance: 72.302 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 03:03:21,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132100 26420 160.88 -129.75 17632 -17762 -17762 -0.00049527 -0.00017144 0.00059051 2.3796e+05 2024-05-08 03:03:37,116 INFO [main.py:798]
{rank 0/64} MD step = 132200 step time: 00:00:00.152469 Performance: 72.300 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 03:03:46,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132200 26440 160.9 -298.42 17635 -17934 -17934 -0.00089529 -0.00058099 0.00057146 2.3812e+05 2024-05-08 03:04:01,094 INFO [main.py:798]
{rank 0/64} MD step = 132300 step time: 00:00:00.149457 Performance: 72.300 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 03:04:11,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132300 26460 162.1 68.009 17766 -17698 -17698 -0.00053336 -0.00053336 0.00040955 2.3832e+05 2024-05-08 03:04:26,809 INFO [main.py:798]
{rank 0/64} MD step = 132400 step time: 00:00:00.159542 Performance: 72.296 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 03:04:35,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132400 26480 160.74 -36.722 17617 -17654 -17654 -0.00058099 -0.00076195 0.00038097 2.3848e+05 2024-05-08 03:04:51,146 INFO [main.py:798]
{rank 0/64} MD step = 132500 step time: 00:00:00.163581 Performance: 72.295 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 03:05:02,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132500 26500 163.87 209.35 17960 -17751 -17751 -0.00034288 -0.00020954 0.00080957 2.3864e+05 2024-05-08 03:05:17,494 INFO [main.py:798]
{rank 0/64} MD step = 132600 step time: 00:00:00.154607 Performance: 72.289 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:05:25,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132600 26520 159.12 -403.47 17440 -17843 -17843 -0.00056194 -0.00087624 0.00053336 2.3888e+05 2024-05-08 03:05:41,069 INFO [main.py:798]
{rank 0/64} MD step = 132700 step time: 00:00:00.157539 Performance: 72.290 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:05:49,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132700 26540 160.24 -208.73 17563 -17771 -17771 -0.00080005 -0.00064766 0.00083814 2.3907e+05 2024-05-08 03:06:05,574 INFO [main.py:798]
{rank 0/64} MD step = 132800 step time: 00:00:00.152046 Performance: 72.288 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:06:13,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132800 26560 160.58 -226.5 17600 -17826 -17826 -0.00083814 -0.00091434 0.00057146 2.3923e+05 2024-05-08 03:06:29,095 INFO [main.py:798]
{rank 0/64} MD step = 132900 step time: 00:00:00.156560 Performance: 72.289 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:06:37,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 132900 26580 162.81 76.223 17844 -17768 -17768 -0.00043812 -0.00076195 0.00080005 2.3946e+05 2024-05-08 03:06:52,871 INFO [main.py:798]
{rank 0/64} MD step = 133000 step time: 00:00:00.161048 Performance: 72.290 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:07:01,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133000 26600 158.39 -463.33 17360 -17824 -17824 -0.00045717 -0.00099053 0.00049527 2.3965e+05 2024-05-08 03:07:16,001 INFO [main.py:798]
{rank 0/64} MD step = 133100 step time: 00:00:00.152971 Performance: 72.291 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 03:07:26,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133100 26620 159.21 -246.21 17449 -17695 -17695 -0.00030478 -0.00045241 0.00064766 2.3983e+05 2024-05-08 03:07:40,779 INFO [main.py:798]
{rank 0/64} MD step = 133200 step time: 00:00:00.144854 Performance: 72.289 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:07:51,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133200 26640 162.34 43.707 17793 -17749 -17749 -0.00062861 -0.00045717 0.00045717 2.3997e+05 2024-05-08 03:08:06,292 INFO [main.py:798]
{rank 0/64} MD step = 133300 step time: 00:00:00.176481 Performance: 72.286 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:08:14,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133300 26660 159.28 -219.45 17457 -17677 -17677 -0.00045717 -0.00068575 0.00053336 2.402e+05 2024-05-08 03:08:30,408 INFO [main.py:798]
{rank 0/64} MD step = 133400 step time: 00:00:00.148043 Performance: 72.285 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:08:40,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133400 26680 159.05 -381.02 17432 -17813 -17813 -0.00038097 -0.00063813 5.7146e-05 2.4036e+05 2024-05-08 03:08:55,977 INFO [main.py:798]
{rank 0/64} MD step = 133500 step time: 00:00:00.152171 Performance: 72.281 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:09:04,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133500 26700 159.59 -326.27 17491 -17818 -17818 -0.0006667 -0.00083814 0.00080005 2.4053e+05 2024-05-08 03:09:20,438 INFO [main.py:798]
{rank 0/64} MD step = 133600 step time: 00:00:00.151101 Performance: 72.280 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:09:34,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133600 26720 159.57 -265.25 17489 -17754 -17754 -0.00081909 -0.00076195 0.00060956 2.4076e+05 2024-05-08 03:09:49,975 INFO [main.py:798]
{rank 0/64} MD step = 133700 step time: 00:00:00.147408 Performance: 72.267 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 03:09:59,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133700 26740 158.16 -386.49 17334 -17721 -17721 -0.00038097 -0.00041907 0.00045717 2.4096e+05 2024-05-08 03:10:17,412 INFO [main.py:798]
{rank 0/64} MD step = 133800 step time: 00:00:00.144475 Performance: 72.259 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 03:10:27,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133800 26760 158.22 -445.12 17341 -17786 -17786 -0.00069528 -0.00064766 0.00087624 2.4114e+05 2024-05-08 03:10:43,225 INFO [main.py:798]
{rank 0/64} MD step = 133900 step time: 00:00:00.153736 Performance: 72.255 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:10:53,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133900 26780 159.2 -323.25 17448 -17772 -17772 -0.00089529 -0.00034288 0.00045717 2.4131e+05 2024-05-08 03:11:09,172 INFO [main.py:798]
{rank 0/64} MD step = 134000 step time: 00:00:00.151702 Performance: 72.251 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:11:20,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134000 26800 161.5 178.8 17701 -17522 -17522 -0.0007048 -0.00061908 0.00049527 2.4151e+05 2024-05-08 03:11:36,989 INFO [main.py:798]
{rank 0/64} MD step = 134100 step time: 00:00:00.138447 Performance: 72.242 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:11:44,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134100 26820 159.63 -206.52 17496 -17703 -17703 -0.00095243 -0.00088576 0.00053336 2.4171e+05 2024-05-08 03:11:59,586 INFO [main.py:798]
{rank 0/64} MD step = 134200 step time: 00:00:00.152161 Performance: 72.245 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:12:11,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134200 26840 159.32 -265 17462 -17727 -17727 -0.00053336 -0.00026668 0.00068575 2.4187e+05 2024-05-08 03:12:26,011 INFO [main.py:798]
{rank 0/64} MD step = 134300 step time: 00:00:00.155158 Performance: 72.239 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:12:35,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134300 26860 159.08 -317.37 17435 -17752 -17752 -0.0007429 -0.00040002 0.0004286 2.4205e+05 2024-05-08 03:12:50,986 INFO [main.py:798]
{rank 0/64} MD step = 134400 step time: 00:00:00.149914 Performance: 72.237 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:12:59,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134400 26880 160.18 -73.457 17556 -17630 -17630 -0.0007429 -0.00049527 0.00059051 2.4228e+05 2024-05-08 03:13:15,904 INFO [main.py:798]
{rank 0/64} MD step = 134500 step time: 00:00:00.162054 Performance: 72.235 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:13:25,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134500 26900 158.33 -318.16 17354 -17672 -17672 -0.0007429 -0.00083814 0.00030478 2.4243e+05 2024-05-08 03:13:39,956 INFO [main.py:798]
{rank 0/64} MD step = 134600 step time: 00:00:00.159816 Performance: 72.234 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:13:47,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134600 26920 160.84 -167.91 17628 -17796 -17796 -0.00049527 -0.000781 0.00051431 2.4265e+05 2024-05-08 03:14:01,889 INFO [main.py:798]
{rank 0/64} MD step = 134700 step time: 00:00:00.154840 Performance: 72.239 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:14:12,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134700 26940 159.8 -131.66 17514 -17646 -17646 -0.0007048 -0.00080005 0.0006667 2.428e+05 2024-05-08 03:14:28,460 INFO [main.py:798]
{rank 0/64} MD step = 134800 step time: 00:00:00.160542 Performance: 72.233 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:14:37,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134800 26960 159.75 -176.45 17509 -17686 -17686 -0.00091434 -0.00060956 0.00068575 2.4301e+05 2024-05-08 03:14:52,855 INFO [main.py:798]
{rank 0/64} MD step = 134900 step time: 00:00:00.161168 Performance: 72.232 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:15:02,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 134900 26980 157.55 -488.58 17268 -17757 -17757 -0.00060956 -0.00064766 0.00051431 2.4322e+05 2024-05-08 03:15:16,541 INFO [main.py:798]
{rank 0/64} MD step = 135000 step time: 00:00:00.146749 Performance: 72.232 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:15:27,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135000 27000 159.96 -99.959 17532 -17632 -17632 -0.00080005 -0.00041907 0.00045717 2.4341e+05 2024-05-08 03:15:42,350 INFO [main.py:798]
{rank 0/64} MD step = 135100 step time: 00:00:00.150635 Performance: 72.228 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:15:50,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135100 27020 161.88 -47.171 17742 -17790 -17790 -0.00057146 -0.00047622 0.00057146 2.4356e+05 2024-05-08 03:16:04,921 INFO [main.py:798]
{rank 0/64} MD step = 135200 step time: 00:00:00.144691 Performance: 72.231 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:16:11,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135200 27040 164.15 291.41 17991 -17699 -17699 -0.00034288 -0.00060956 0.00057146 2.4376e+05 2024-05-08 03:16:26,742 INFO [main.py:798]
{rank 0/64} MD step = 135300 step time: 00:00:00.149136 Performance: 72.236 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:16:34,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135300 27060 160.99 19.968 17644 -17624 -17624 -0.0007429 -0.00085719 0.00089529 2.4387e+05 2024-05-08 03:16:48,317 INFO [main.py:798]
{rank 0/64} MD step = 135400 step time: 00:00:00.151696 Performance: 72.241 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:16:55,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135400 27080 158.62 -369.09 17385 -17754 -17754 -0.0007048 -0.00044764 0.00059051 2.4404e+05 2024-05-08 03:17:10,476 INFO [main.py:798]
{rank 0/64} MD step = 135500 step time: 00:00:00.139129 Performance: 72.245 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:17:17,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135500 27100 159.5 -115.49 17481 -17597 -17597 -0.00091434 -0.00038097 0.00093339 2.4422e+05 2024-05-08 03:17:33,274 INFO [main.py:798]
{rank 0/64} MD step = 135600 step time: 00:00:00.154768 Performance: 72.247 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:17:42,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135600 27120 162.14 -19.301 17771 -17790 -17790 -0.00080005 -0.00049527 0.00017144 2.4438e+05 2024-05-08 03:17:58,184 INFO [main.py:798]
{rank 0/64} MD step = 135700 step time: 00:00:00.146905 Performance: 72.245 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:18:15,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135700 27140 161.45 103.83 17695 -17591 -17591 -0.00080005 -0.00023811 0.00068575 2.4454e+05 2024-05-08 03:18:34,366 INFO [main.py:798]
{rank 0/64} MD step = 135800 step time: 00:00:00.140998 Performance: 72.218 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:18:46,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135800 27160 159.82 -290.3 17517 -17807 -17807 -0.00087624 -0.00047622 0.00064766 2.4466e+05 2024-05-08 03:19:02,474 INFO [main.py:798]
{rank 0/64} MD step = 135900 step time: 00:00:00.146785 Performance: 72.209 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:19:10,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135900 27180 160.25 56.707 17564 -17507 -17507 -0.0011429 -0.00041907 0.0010667 2.4486e+05 2024-05-08 03:19:26,088 INFO [main.py:798]
{rank 0/64} MD step = 136000 step time: 00:00:00.148674 Performance: 72.209 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:19:38,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136000 27200 160.02 -65.011 17538 -17603 -17603 -0.00076195 -0.00060956 0.00068575 2.4504e+05 2024-05-08 03:19:53,299 INFO [main.py:798]
{rank 0/64} MD step = 136100 step time: 00:00:00.137438 Performance: 72.202 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:19:57,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136100 27220 159.7 -23.311 17504 -17527 -17527 -0.00064766 -0.00076195 0.00095243 2.4523e+05 2024-05-08 03:20:15,139 INFO [main.py:798]
{rank 0/64} MD step = 136200 step time: 00:00:00.161421 Performance: 72.207 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:20:25,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136200 27240 162.4 231.47 17799 -17568 -17568 -0.00057146 -0.00022858 0.00026668 2.4537e+05 2024-05-08 03:20:40,983 INFO [main.py:798]
{rank 0/64} MD step = 136300 step time: 00:00:00.143783 Performance: 72.202 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:20:56,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136300 27260 159.92 -62.888 17527 -17590 -17590 -0.00062861 -0.00087624 0.00057146 2.4559e+05 2024-05-08 03:21:13,016 INFO [main.py:798]
{rank 0/64} MD step = 136400 step time: 00:00:00.149344 Performance: 72.185 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 03:21:26,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136400 27280 158.83 -274.63 17408 -17683 -17683 -0.00068575 -0.0010286 0.00060956 2.4568e+05 2024-05-08 03:21:42,250 INFO [main.py:798]
{rank 0/64} MD step = 136500 step time: 00:00:00.144236 Performance: 72.173 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 03:21:52,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136500 27300 158.06 -569.84 17324 -17894 -17894 -0.00077147 -0.00045717 0.00028573 2.4592e+05 2024-05-08 03:22:07,121 INFO [main.py:798]
{rank 0/64} MD step = 136600 step time: 00:00:00.158038 Performance: 72.171 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 03:22:17,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136600 27320 160.7 37.397 17612 -17575 -17575 -0.00081909 -0.00087624 0.00064766 2.4608e+05 2024-05-08 03:22:33,614 INFO [main.py:798]
{rank 0/64} MD step = 136700 step time: 00:00:00.152635 Performance: 72.165 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:22:42,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136700 27340 160.49 -76.17 17590 -17666 -17666 -0.00055241 -0.00047622 0.00076195 2.4632e+05 2024-05-08 03:22:58,390 INFO [main.py:798]
{rank 0/64} MD step = 136800 step time: 00:00:00.167544 Performance: 72.163 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:23:06,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136800 27360 157.58 -485.99 17271 -17757 -17757 -0.00019049 -0.00060956 0.00099053 2.4647e+05 2024-05-08 03:23:21,357 INFO [main.py:798]
{rank 0/64} MD step = 136900 step time: 00:00:00.150416 Performance: 72.166 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:23:29,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136900 27380 160.6 -241.3 17602 -17844 -17844 -0.00040955 -0.00067623 0.00060956 2.4663e+05 2024-05-08 03:23:44,198 INFO [main.py:798]
{rank 0/64} MD step = 137000 step time: 00:00:00.144135 Performance: 72.168 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:23:53,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137000 27400 162.06 226 17762 -17536 -17536 -0.00068575 -0.00020477 0.0007048 2.4679e+05 2024-05-08 03:24:08,855 INFO [main.py:798]
{rank 0/64} MD step = 137100 step time: 00:00:00.155125 Performance: 72.166 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:24:20,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137100 27420 158.79 -400.5 17403 -17804 -17804 -0.00025716 -0.00036193 0.00076195 2.4698e+05 2024-05-08 03:24:34,896 INFO [main.py:798]
{rank 0/64} MD step = 137200 step time: 00:00:00.157989 Performance: 72.162 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:24:45,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137200 27440 159.46 -156.28 17477 -17633 -17633 -0.00047622 -0.00060956 0.00087624 2.4713e+05 2024-05-08 03:25:00,886 INFO [main.py:798]
{rank 0/64} MD step = 137300 step time: 00:00:00.151046 Performance: 72.157 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:25:12,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137300 27460 160.92 65.03 17637 -17572 -17572 -0.00062861 -0.00051431 0.00076195 2.4737e+05 2024-05-08 03:25:28,064 INFO [main.py:798]
{rank 0/64} MD step = 137400 step time: 00:00:00.150441 Performance: 72.150 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:25:34,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137400 27480 159.81 -132.58 17516 -17648 -17648 -0.00076195 -0.00068575 0.00038097 2.4751e+05 2024-05-08 03:25:49,613 INFO [main.py:798]
{rank 0/64} MD step = 137500 step time: 00:00:00.143942 Performance: 72.155 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:25:56,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137500 27500 160.25 -208.93 17563 -17772 -17772 -0.00068575 -0.00087624 0.00060956 2.4768e+05 2024-05-08 03:26:11,903 INFO [main.py:798]
{rank 0/64} MD step = 137600 step time: 00:00:00.143923 Performance: 72.159 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:26:20,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137600 27520 158.25 -340.53 17344 -17684 -17684 -0.00072385 -0.00091434 0.00064766 2.4788e+05 2024-05-08 03:26:36,027 INFO [main.py:798]
{rank 0/64} MD step = 137700 step time: 00:00:00.150569 Performance: 72.159 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:26:49,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137700 27540 158.89 -269.86 17414 -17684 -17684 -0.00044764 -0.00089529 0.00087624 2.48e+05 2024-05-08 03:27:04,763 INFO [main.py:798]
{rank 0/64} MD step = 137800 step time: 00:00:00.156782 Performance: 72.148 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:27:16,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137800 27560 157.77 -408.84 17292 -17701 -17701 -0.0010286 -0.00045717 0.00034288 2.4819e+05 2024-05-08 03:27:31,797 INFO [main.py:798]
{rank 0/64} MD step = 137900 step time: 00:00:00.161937 Performance: 72.142 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:27:42,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137900 27580 159.67 -128.38 17500 -17629 -17629 -0.00072385 -0.00064766 0.00064766 2.4838e+05 2024-05-08 03:27:57,540 INFO [main.py:798]
{rank 0/64} MD step = 138000 step time: 00:00:00.154641 Performance: 72.138 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:28:05,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138000 27600 163.37 122.27 17905 -17783 -17783 -0.00076195 -0.00036193 0.00081909 2.4854e+05 2024-05-08 03:28:20,782 INFO [main.py:798]
{rank 0/64} MD step = 138100 step time: 00:00:00.158128 Performance: 72.139 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:28:29,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138100 27620 160.02 -191.51 17538 -17730 -17730 -0.00073337 -0.00083814 0.0003905 2.4871e+05 2024-05-08 03:28:45,663 INFO [main.py:798]
{rank 0/64} MD step = 138200 step time: 00:00:00.157421 Performance: 72.137 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:28:52,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138200 27640 160.04 -175.22 17541 -17716 -17716 -0.0007048 -0.00030478 0.00040955 2.489e+05 2024-05-08 03:29:07,817 INFO [main.py:798]
{rank 0/64} MD step = 138300 step time: 00:00:00.160575 Performance: 72.141 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:29:15,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138300 27660 159.1 -194.73 17437 -17632 -17632 -0.00090481 -0.00049527 0.00036193 2.4909e+05 2024-05-08 03:29:30,337 INFO [main.py:798]
{rank 0/64} MD step = 138400 step time: 00:00:00.156545 Performance: 72.144 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:29:36,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138400 27680 161.13 -88.077 17660 -17748 -17748 -0.00064766 -0.00087624 0.00049527 2.4927e+05 2024-05-08 03:29:51,521 INFO [main.py:798]
{rank 0/64} MD step = 138500 step time: 00:00:00.163389 Performance: 72.150 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:30:00,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138500 27700 157.25 -566.05 17235 -17801 -17801 -0.0010286 -0.00072385 0.00072385 2.4939e+05 2024-05-08 03:30:20,975 INFO [main.py:798]
{rank 0/64} MD step = 138600 step time: 00:00:00.156090 Performance: 72.138 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:30:27,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138600 27720 160.18 -269.65 17556 -17825 -17825 -0.00036193 -0.00091434 0.00034288 2.4963e+05 2024-05-08 03:30:42,118 INFO [main.py:798]
{rank 0/64} MD step = 138700 step time: 00:00:00.140478 Performance: 72.144 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:30:49,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138700 27740 161.28 -189.26 17677 -17866 -17866 -0.00080005 -0.00099053 0.00057146 2.4977e+05 2024-05-08 03:31:04,164 INFO [main.py:798]
{rank 0/64} MD step = 138800 step time: 00:00:00.156493 Performance: 72.148 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 03:31:09,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138800 27760 159.64 29.572 17497 -17468 -17468 -0.0007048 -0.0010096 0.00030478 2.4997e+05 2024-05-08 03:31:24,755 INFO [main.py:798]
{rank 0/64} MD step = 138900 step time: 00:00:00.135407 Performance: 72.156 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:31:32,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138900 27780 160.39 33.87 17579 -17546 -17546 -0.00057146 -0.0004286 0.00060956 2.5015e+05 2024-05-08 03:31:47,964 INFO [main.py:798]
{rank 0/64} MD step = 139000 step time: 00:00:00.150252 Performance: 72.157 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:31:53,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139000 27800 160.69 -292.24 17612 -17904 -17904 -0.00088576 -0.00054289 0.00056194 2.5032e+05 2024-05-08 03:32:09,553 INFO [main.py:798]
{rank 0/64} MD step = 139100 step time: 00:00:00.144187 Performance: 72.162 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:32:15,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139100 27820 161.59 -127.82 17710 -17838 -17838 -0.00059051 -0.00089529 0.00060956 2.505e+05 2024-05-08 03:32:31,172 INFO [main.py:798]
{rank 0/64} MD step = 139200 step time: 00:00:00.160244 Performance: 72.168 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 03:32:37,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139200 27840 162.46 72.072 17806 -17734 -17734 -0.00064766 -0.00036193 0.00053336 2.5066e+05 2024-05-08 03:32:52,869 INFO [main.py:798]
{rank 0/64} MD step = 139300 step time: 00:00:00.161756 Performance: 72.172 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 03:33:00,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139300 27860 160.84 -119.73 17628 -17748 -17748 -0.00060956 -0.0003524 0.00049527 2.5085e+05 2024-05-08 03:33:15,018 INFO [main.py:798]
{rank 0/64} MD step = 139400 step time: 00:00:00.153607 Performance: 72.176 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 03:33:21,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139400 27880 160.12 1.0501 17550 -17549 -17549 -0.00098101 -0.00091434 0.00053336 2.5107e+05 2024-05-08 03:33:36,694 INFO [main.py:798]
{rank 0/64} MD step = 139500 step time: 00:00:00.160093 Performance: 72.181 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 03:33:47,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139500 27900 159.21 -160.44 17449 -17610 -17610 -0.00091434 -0.00062861 0.00068575 2.5128e+05 2024-05-08 03:34:02,545 INFO [main.py:798]
{rank 0/64} MD step = 139600 step time: 00:00:00.155594 Performance: 72.177 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 03:34:09,916 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139600 27920 160.74 -68.258 17618 -17686 -17686 -0.00085719 -0.00095243 0.00057146 2.5144e+05 2024-05-08 03:34:25,135 INFO [main.py:798]
{rank 0/64} MD step = 139700 step time: 00:00:00.157879 Performance: 72.180 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 03:34:31,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139700 27940 158.57 -441.37 17380 -17821 -17821 -0.00049527 -0.00076195 0.00030478 2.5166e+05 2024-05-08 03:34:47,251 INFO [main.py:798]
{rank 0/64} MD step = 139800 step time: 00:00:00.151676 Performance: 72.184 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 03:34:55,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139800 27960 160.96 132.3 17641 -17509 -17509 -0.00057146 -0.00099053 0.00095243 2.5183e+05 2024-05-08 03:35:10,562 INFO [main.py:798]
{rank 0/64} MD step = 139900 step time: 00:00:00.150661 Performance: 72.185 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 03:35:17,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 139900 27980 158.67 -499.76 17391 -17890 -17890 -0.00089529 -0.00049527 0.00064766 2.5198e+05 2024-05-08 03:35:32,636 INFO [main.py:798]
{rank 0/64} MD step = 140000 step time: 00:00:00.159280 Performance: 72.189 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:35:42,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140000 28000 161.88 27.14 17743 -17715 -17715 -0.00073337 -0.00060956 0.00086672 2.5218e+05 2024-05-08 03:35:57,931 INFO [main.py:798]
{rank 0/64} MD step = 140100 step time: 00:00:00.145191 Performance: 72.186 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 03:36:03,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140100 28020 162.13 -7.8091 17769 -17777 -17777 -0.00028573 -0.00054289 0.00091434 2.5228e+05 2024-05-08 03:36:19,488 INFO [main.py:798]
{rank 0/64} MD step = 140200 step time: 00:00:00.149303 Performance: 72.191 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:36:26,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140200 28040 158.83 -230.89 17407 -17638 -17638 -0.00079052 -0.00024763 0.00083814 2.5247e+05 2024-05-08 03:36:42,762 INFO [main.py:798]
{rank 0/64} MD step = 140300 step time: 00:00:00.154390 Performance: 72.193 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:36:48,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140300 28060 161.31 -15.403 17679 -17695 -17695 -0.00038097 -0.00057146 0.00053336 2.5269e+05 2024-05-08 03:37:03,950 INFO [main.py:798]
{rank 0/64} MD step = 140400 step time: 00:00:00.154961 Performance: 72.199 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:37:10,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140400 28080 163.74 247.48 17946 -17699 -17699 -0.00079052 -0.00051431 0.00019049 2.5289e+05 2024-05-08 03:37:25,926 INFO [main.py:798]
{rank 0/64} MD step = 140500 step time: 00:00:00.153552 Performance: 72.203 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:37:32,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140500 28100 158.62 -429.12 17385 -17814 -17814 -0.00091434 -0.00034288 0.00068575 2.5306e+05 2024-05-08 03:37:48,719 INFO [main.py:798]
{rank 0/64} MD step = 140600 step time: 00:00:00.161856 Performance: 72.205 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:37:54,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140600 28120 158.55 -327.03 17378 -17705 -17705 -0.00080005 -0.00048574 0.00040955 2.5326e+05 2024-05-08 03:38:10,450 INFO [main.py:798]
{rank 0/64} MD step = 140700 step time: 00:00:00.145741 Performance: 72.210 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:38:16,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140700 28140 162.51 113.96 17811 -17697 -17697 -0.00017144 -0.0010096 0.00087624 2.5346e+05 2024-05-08 03:38:32,376 INFO [main.py:798]
{rank 0/64} MD step = 140800 step time: 00:00:00.152550 Performance: 72.214 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:38:39,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140800 28160 162.96 140.26 17860 -17720 -17720 -0.00068575 -0.00045717 0.00053336 2.5367e+05 2024-05-08 03:38:55,268 INFO [main.py:798]
{rank 0/64} MD step = 140900 step time: 00:00:00.149042 Performance: 72.217 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:39:04,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 140900 28180 160.43 -60.214 17584 -17644 -17644 -0.00024763 -0.00047622 0.00030478 2.5386e+05 2024-05-08 03:39:18,741 INFO [main.py:798]
{rank 0/64} MD step = 141000 step time: 00:00:00.148572 Performance: 72.218 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:39:24,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141000 28200 157.62 -347.38 17275 -17622 -17622 -0.00087624 -0.00057146 0.00057146 2.5406e+05 2024-05-08 03:39:40,722 INFO [main.py:798]
{rank 0/64} MD step = 141100 step time: 00:00:00.139970 Performance: 72.222 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:39:50,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141100 28220 160.11 -36.108 17549 -17585 -17585 -0.00055241 -0.00060956 0.00045717 2.5425e+05 2024-05-08 03:40:05,006 INFO [main.py:798]
{rank 0/64} MD step = 141200 step time: 00:00:00.140945 Performance: 72.221 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:40:14,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141200 28240 161.11 252.27 17658 -17406 -17406 -0.00076195 -0.00048574 0.00064766 2.5442e+05 2024-05-08 03:40:29,194 INFO [main.py:798]
{rank 0/64} MD step = 141300 step time: 00:00:00.147781 Performance: 72.220 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:40:36,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141300 28260 159.68 -208.57 17501 -17709 -17709 -0.000781 -0.00080005 0.00053336 2.5461e+05 2024-05-08 03:40:51,915 INFO [main.py:798]
{rank 0/64} MD step = 141400 step time: 00:00:00.155043 Performance: 72.223 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:41:04,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141400 28280 159.41 -300.19 17472 -17772 -17772 -0.00091434 -0.00045717 0.00080005 2.5481e+05 2024-05-08 03:41:19,103 INFO [main.py:798]
{rank 0/64} MD step = 141500 step time: 00:00:00.149035 Performance: 72.216 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:41:35,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141500 28300 158.65 -359.66 17388 -17748 -17748 -0.00098101 -0.00056194 0.00081909 2.5501e+05 2024-05-08 03:41:51,090 INFO [main.py:798]
{rank 0/64} MD step = 141600 step time: 00:00:00.156864 Performance: 72.199 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:42:02,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141600 28320 159.99 -335.99 17535 -17871 -17871 -0.00080005 -0.00064766 0.00083814 2.552e+05 2024-05-08 03:42:19,602 INFO [main.py:798]
{rank 0/64} MD step = 141700 step time: 00:00:00.165946 Performance: 72.189 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:42:29,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141700 28340 159.59 -218.66 17491 -17710 -17710 -0.00068575 -0.00064766 0.00083814 2.5535e+05 2024-05-08 03:42:45,008 INFO [main.py:798]
{rank 0/64} MD step = 141800 step time: 00:00:00.153971 Performance: 72.186 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 03:42:50,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141800 28360 159.61 -411.27 17493 -17904 -17904 -0.00062861 -0.00065718 0.00029525 2.5552e+05 2024-05-08 03:43:06,728 INFO [main.py:798]
{rank 0/64} MD step = 141900 step time: 00:00:00.163744 Performance: 72.191 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:43:15,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141900 28380 162.22 126.8 17780 -17653 -17653 -0.00076195 -0.00060956 0.00049527 2.557e+05 2024-05-08 03:43:30,821 INFO [main.py:798]
{rank 0/64} MD step = 142000 step time: 00:00:00.159994 Performance: 72.190 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:43:41,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142000 28400 160.9 -105.72 17635 -17740 -17740 -0.00095243 -0.00053336 0.00083814 2.5588e+05 2024-05-08 03:43:55,985 INFO [main.py:798]
{rank 0/64} MD step = 142100 step time: 00:00:00.156383 Performance: 72.188 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:44:03,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142100 28420 160.97 -150.46 17643 -17793 -17793 -0.00095243 -0.00040002 0.00034288 2.5609e+05 2024-05-08 03:44:18,446 INFO [main.py:798]
{rank 0/64} MD step = 142200 step time: 00:00:00.154469 Performance: 72.191 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:44:26,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142200 28440 160.63 -38.964 17605 -17644 -17644 -0.000881 -0.00075242 0.00067623 2.563e+05 2024-05-08 03:44:41,210 INFO [main.py:798]
{rank 0/64} MD step = 142300 step time: 00:00:00.151188 Performance: 72.193 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:44:47,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142300 28460 159.34 -306.6 17464 -17771 -17771 -0.00099053 -0.00036193 0.00022858 2.5646e+05 2024-05-08 03:45:03,020 INFO [main.py:798]
{rank 0/64} MD step = 142400 step time: 00:00:00.161384 Performance: 72.198 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:45:08,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142400 28480 160.88 -195.37 17633 -17828 -17828 -0.00051431 -0.00040002 0.00041907 2.5667e+05 2024-05-08 03:45:23,713 INFO [main.py:798]
{rank 0/64} MD step = 142500 step time: 00:00:00.145119 Performance: 72.205 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:45:30,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142500 28500 161.78 273.59 17731 -17457 -17457 -0.00038097 -0.00046669 0.00072385 2.5686e+05 2024-05-08 03:45:45,560 INFO [main.py:798]
{rank 0/64} MD step = 142600 step time: 00:00:00.144322 Performance: 72.209 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:45:52,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142600 28520 164.21 163.8 17998 -17834 -17834 -0.00064766 -0.00083814 0.00085719 2.5698e+05 2024-05-08 03:46:08,267 INFO [main.py:798]
{rank 0/64} MD step = 142700 step time: 00:00:00.164229 Performance: 72.212 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:46:12,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142700 28540 158.78 -405.53 17402 -17808 -17808 -0.00049527 -0.00091434 0.00063813 2.5716e+05 2024-05-08 03:46:30,006 INFO [main.py:798]
{rank 0/64} MD step = 142800 step time: 00:00:00.149045 Performance: 72.216 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:46:36,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142800 28560 160.54 -75.024 17596 -17671 -17671 -0.00093339 -0.0010286 0.00060956 2.5735e+05 2024-05-08 03:46:52,850 INFO [main.py:798]
{rank 0/64} MD step = 142900 step time: 00:00:00.156158 Performance: 72.219 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:47:02,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142900 28580 158.93 -220.66 17419 -17640 -17640 -0.00096196 -0.00083814 0.00047622 2.5753e+05 2024-05-08 03:47:18,451 INFO [main.py:798]
{rank 0/64} MD step = 143000 step time: 00:00:00.151071 Performance: 72.215 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:47:24,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143000 28600 160.05 -106.43 17541 -17648 -17648 -0.00080005 -0.00076195 0.00087624 2.5769e+05 2024-05-08 03:47:39,662 INFO [main.py:798]
{rank 0/64} MD step = 143100 step time: 00:00:00.153737 Performance: 72.221 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:47:47,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143100 28620 161.36 -14.025 17686 -17700 -17700 -0.00053336 -0.00068575 0.00028573 2.5789e+05 2024-05-08 03:48:02,697 INFO [main.py:798]
{rank 0/64} MD step = 143200 step time: 00:00:00.159661 Performance: 72.223 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:48:13,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143200 28640 161.14 -82.666 17662 -17744 -17744 -0.00083814 -0.00051431 0.00064766 2.5805e+05 2024-05-08 03:48:28,182 INFO [main.py:798]
{rank 0/64} MD step = 143300 step time: 00:00:00.141396 Performance: 72.220 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:48:37,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143300 28660 160.9 -60.686 17634 -17695 -17695 -0.0010286 -0.00096196 0.00083814 2.582e+05 2024-05-08 03:48:53,158 INFO [main.py:798]
{rank 0/64} MD step = 143400 step time: 00:00:00.137375 Performance: 72.217 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:49:06,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143400 28680 159.71 -69.775 17505 -17575 -17575 -0.00060956 -0.00049527 0.00051431 2.5838e+05 2024-05-08 03:49:22,110 INFO [main.py:798]
{rank 0/64} MD step = 143500 step time: 00:00:00.157989 Performance: 72.207 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:49:32,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143500 28700 161.77 205.47 17730 -17525 -17525 -0.00067623 -0.00032383 0.00060956 2.5857e+05 2024-05-08 03:49:47,185 INFO [main.py:798]
{rank 0/64} MD step = 143600 step time: 00:00:00.158077 Performance: 72.204 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 03:49:53,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143600 28720 160.28 -189.32 17567 -17756 -17756 -0.00057146 -0.00062861 0.0007048 2.5871e+05 2024-05-08 03:50:08,744 INFO [main.py:798]
{rank 0/64} MD step = 143700 step time: 00:00:00.149282 Performance: 72.209 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:50:14,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143700 28740 160.95 -252.02 17640 -17892 -17892 -0.00020954 -0.00073814 0.00060956 2.589e+05 2024-05-08 03:50:30,602 INFO [main.py:798]
{rank 0/64} MD step = 143800 step time: 00:00:00.164377 Performance: 72.214 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:50:38,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143800 28760 161.77 -15.853 17731 -17746 -17746 -0.00049527 -0.00045717 0.00059051 2.5911e+05 2024-05-08 03:50:53,340 INFO [main.py:798]
{rank 0/64} MD step = 143900 step time: 00:00:00.150048 Performance: 72.216 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:51:01,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 143900 28780 162.04 14.205 17760 -17745 -17745 -0.00056194 -0.00036193 0.00034288 2.5926e+05 2024-05-08 03:51:17,616 INFO [main.py:798]
{rank 0/64} MD step = 144000 step time: 00:00:00.160580 Performance: 72.215 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:51:24,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144000 28800 159.87 -133.44 17522 -17656 -17656 -0.00057146 -0.00072385 0.00051431 2.5947e+05 2024-05-08 03:51:40,097 INFO [main.py:798]
{rank 0/64} MD step = 144100 step time: 00:00:00.146339 Performance: 72.218 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 03:51:46,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144100 28820 158.54 -414.96 17376 -17791 -17791 -0.00080005 -0.00038097 0.00053336 2.5962e+05 2024-05-08 03:52:02,208 INFO [main.py:798]
{rank 0/64} MD step = 144200 step time: 00:00:00.151358 Performance: 72.222 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:52:08,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144200 28840 159.37 -260.7 17467 -17727 -17727 -0.00054289 -0.0010667 0.0006667 2.5978e+05 2024-05-08 03:52:24,254 INFO [main.py:798]
{rank 0/64} MD step = 144300 step time: 00:00:00.154410 Performance: 72.226 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:52:32,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144300 28860 160.47 -244.29 17588 -17832 -17832 -0.00073337 -0.00062861 0.00083814 2.5999e+05 2024-05-08 03:52:48,007 INFO [main.py:798]
{rank 0/64} MD step = 144400 step time: 00:00:00.158993 Performance: 72.227 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:52:54,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144400 28880 159.04 -458.1 17431 -17889 -17889 -0.00068575 -0.00060956 0.00015239 2.6013e+05 2024-05-08 03:53:09,604 INFO [main.py:798]
{rank 0/64} MD step = 144500 step time: 00:00:00.143149 Performance: 72.231 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:53:20,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144500 28900 160.07 -367.95 17544 -17912 -17912 -0.00059051 -0.00045717 0.00038097 2.6025e+05 2024-05-08 03:53:35,571 INFO [main.py:798]
{rank 0/64} MD step = 144600 step time: 00:00:00.153992 Performance: 72.227 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:53:42,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144600 28920 159.91 -253.18 17527 -17780 -17780 -0.000781 -0.00083814 0.0003524 2.6045e+05 2024-05-08 03:53:58,004 INFO [main.py:798]
{rank 0/64} MD step = 144700 step time: 00:00:00.153911 Performance: 72.230 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:54:01,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144700 28940 160.97 26.974 17643 -17616 -17616 -0.00060956 -0.00099053 0.00041907 2.6063e+05 2024-05-08 03:54:18,577 INFO [main.py:798]
{rank 0/64} MD step = 144800 step time: 00:00:00.153994 Performance: 72.237 ns/day 0.332 hours/ns 4.180 steps/s 2024-05-08 03:54:25,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144800 28960 160.39 79.77 17579 -17499 -17499 -0.00089529 -0.00054289 0.00067623 2.6081e+05 2024-05-08 03:54:40,610 INFO [main.py:798]
{rank 0/64} MD step = 144900 step time: 00:00:00.154755 Performance: 72.241 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:54:46,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144900 28980 159.45 -290.97 17476 -17767 -17767 -0.00072385 -0.00089529 0.00045717 2.6094e+05 2024-05-08 03:55:02,755 INFO [main.py:798]
{rank 0/64} MD step = 145000 step time: 00:00:00.163511 Performance: 72.245 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:55:08,149 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145000 29000 160.09 -126.21 17547 -17673 -17673 -0.00076195 -0.00038097 0.00043812 2.6108e+05 2024-05-08 03:55:22,568 INFO [main.py:798]
{rank 0/64} MD step = 145100 step time: 00:00:00.153230 Performance: 72.253 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 03:55:29,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145100 29020 160.2 22.993 17558 -17535 -17535 -0.00072385 -0.00068575 0.00068575 2.6124e+05 2024-05-08 03:55:44,558 INFO [main.py:798]
{rank 0/64} MD step = 145200 step time: 00:00:00.147673 Performance: 72.257 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 03:55:50,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145200 29040 158.53 -309.87 17375 -17685 -17685 -0.00080005 -0.00047622 0.00064766 2.6138e+05 2024-05-08 03:56:06,780 INFO [main.py:798]
{rank 0/64} MD step = 145300 step time: 00:00:00.151079 Performance: 72.261 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 03:56:13,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145300 29060 159.41 -362.86 17472 -17835 -17835 -0.00049527 -0.00060956 0.00026668 2.6156e+05 2024-05-08 03:56:28,777 INFO [main.py:798]
{rank 0/64} MD step = 145400 step time: 00:00:00.146324 Performance: 72.265 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 03:56:35,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145400 29080 159.31 -250.83 17460 -17711 -17711 -0.00068575 -0.00045717 0.00068575 2.6175e+05 2024-05-08 03:56:51,364 INFO [main.py:798]
{rank 0/64} MD step = 145500 step time: 00:00:00.149399 Performance: 72.268 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 03:56:58,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145500 29100 160.54 -158.61 17595 -17754 -17754 -0.00081909 -0.00065242 0.000781 2.6193e+05 2024-05-08 03:57:13,999 INFO [main.py:798]
{rank 0/64} MD step = 145600 step time: 00:00:00.152684 Performance: 72.270 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 03:57:21,370 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145600 29120 159.98 -275.5 17534 -17809 -17809 -0.00099053 -0.00038097 0.00026668 2.6205e+05 2024-05-08 03:57:35,807 INFO [main.py:798]
{rank 0/64} MD step = 145700 step time: 00:00:00.144743 Performance: 72.275 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:57:43,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145700 29140 161.26 -296.19 17674 -17970 -17970 -0.00055241 -0.00024763 0.00046669 2.6225e+05 2024-05-08 03:57:58,189 INFO [main.py:798]
{rank 0/64} MD step = 145800 step time: 00:00:00.135777 Performance: 72.278 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:58:06,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145800 29160 160.97 -34 17643 -17677 -17677 -0.00083814 -0.00074766 -1.9049e-05 2.6248e+05 2024-05-08 03:58:21,665 INFO [main.py:798]
{rank 0/64} MD step = 145900 step time: 00:00:00.160101 Performance: 72.279 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:58:28,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145900 29180 157.88 -504.09 17304 -17808 -17808 -0.00041907 -0.00068575 0.00051431 2.6262e+05 2024-05-08 03:58:44,351 INFO [main.py:798]
{rank 0/64} MD step = 146000 step time: 00:00:00.151693 Performance: 72.281 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:58:49,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146000 29200 159.62 -165.49 17494 -17660 -17660 -0.00076195 -0.00061908 0.00057146 2.6285e+05 2024-05-08 03:59:05,339 INFO [main.py:798]
{rank 0/64} MD step = 146100 step time: 00:00:00.154249 Performance: 72.287 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:59:17,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146100 29220 160.37 -228.26 17576 -17805 -17805 -0.00041907 -0.00059051 0.00022858 2.63e+05 2024-05-08 03:59:32,245 INFO [main.py:798]
{rank 0/64} MD step = 146200 step time: 00:00:00.152865 Performance: 72.281 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 03:59:42,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146200 29240 160.17 -192.73 17555 -17747 -17747 -0.0004286 -0.00091434 0.00088576 2.6322e+05 2024-05-08 03:59:58,239 INFO [main.py:798]
{rank 0/64} MD step = 146300 step time: 00:00:00.158896 Performance: 72.277 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:00:04,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146300 29260 159.86 -113.74 17520 -17634 -17634 -0.00060956 -0.00049527 0.00057146 2.634e+05 2024-05-08 04:00:19,547 INFO [main.py:798]
{rank 0/64} MD step = 146400 step time: 00:00:00.147060 Performance: 72.282 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:00:29,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146400 29280 159.37 -185.74 17467 -17653 -17653 -0.00028573 -0.00043812 0.00076195 2.6356e+05 2024-05-08 04:00:45,195 INFO [main.py:798]
{rank 0/64} MD step = 146500 step time: 00:00:00.145471 Performance: 72.279 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:00:52,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146500 29300 159.08 -42.819 17436 -17479 -17479 -0.00045717 -0.00076195 0.00060956 2.6379e+05 2024-05-08 04:01:08,292 INFO [main.py:798]
{rank 0/64} MD step = 146600 step time: 00:00:00.141665 Performance: 72.280 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:01:14,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146600 29320 161.25 -169.59 17673 -17843 -17843 -0.00076195 -0.00045717 0.00049527 2.6391e+05 2024-05-08 04:01:30,767 INFO [main.py:798]
{rank 0/64} MD step = 146700 step time: 00:00:00.166279 Performance: 72.283 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:01:36,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146700 29340 160.68 67.66 17611 -17543 -17543 -0.00057146 -0.00060956 0.00060956 2.6413e+05 2024-05-08 04:01:51,397 INFO [main.py:798]
{rank 0/64} MD step = 146800 step time: 00:00:00.157213 Performance: 72.290 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:01:58,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146800 29360 160.46 30.705 17587 -17556 -17556 -0.00043812 -0.00087624 0.00080005 2.6428e+05 2024-05-08 04:02:13,678 INFO [main.py:798]
{rank 0/64} MD step = 146900 step time: 00:00:00.163613 Performance: 72.293 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:02:21,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 146900 29380 159.7 -67.964 17503 -17571 -17571 -0.00065718 -0.00053336 0.00053336 2.6447e+05 2024-05-08 04:02:36,202 INFO [main.py:798]
{rank 0/64} MD step = 147000 step time: 00:00:00.175568 Performance: 72.296 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:02:45,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147000 29400 160.39 -209.41 17579 -17789 -17789 -0.0006667 -0.00087624 0.00064766 2.6462e+05 2024-05-08 04:03:00,590 INFO [main.py:798]
{rank 0/64} MD step = 147100 step time: 00:00:00.146593 Performance: 72.295 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:03:11,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147100 29420 162.02 -34.427 17758 -17792 -17792 -0.00091434 -0.00091434 0.00089529 2.6485e+05 2024-05-08 04:03:27,049 INFO [main.py:798]
{rank 0/64} MD step = 147200 step time: 00:00:00.153707 Performance: 72.290 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:03:33,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147200 29440 161.91 64.058 17745 -17681 -17681 -0.00068575 -0.00053336 0.00064766 2.6504e+05 2024-05-08 04:03:49,701 INFO [main.py:798]
{rank 0/64} MD step = 147300 step time: 00:00:00.157528 Performance: 72.292 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:03:57,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147300 29460 156.75 -543.82 17180 -17724 -17724 -0.00049527 -0.00041907 0.00076195 2.6518e+05 2024-05-08 04:04:12,501 INFO [main.py:798]
{rank 0/64} MD step = 147400 step time: 00:00:00.156294 Performance: 72.295 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:04:22,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147400 29480 159.25 -368.07 17454 -17822 -17822 -0.00076195 -0.00060003 0.00068575 2.6534e+05 2024-05-08 04:04:38,922 INFO [main.py:798]
{rank 0/64} MD step = 147500 step time: 00:00:00.144031 Performance: 72.290 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:04:46,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147500 29500 162.04 -116.95 17760 -17877 -17877 -0.00060956 -0.00076195 0.00045717 2.6551e+05 2024-05-08 04:05:02,770 INFO [main.py:798]
{rank 0/64} MD step = 147600 step time: 00:00:00.161227 Performance: 72.290 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:05:11,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147600 29520 162.81 92.079 17844 -17752 -17752 -0.00055241 -0.00072385 0.00075242 2.6566e+05 2024-05-08 04:05:27,397 INFO [main.py:798]
{rank 0/64} MD step = 147700 step time: 00:00:00.152510 Performance: 72.288 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:05:38,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147700 29540 158.89 -377.1 17414 -17791 -17791 -0.00049527 -0.00041907 0.00060956 2.6581e+05 2024-05-08 04:05:54,549 INFO [main.py:798]
{rank 0/64} MD step = 147800 step time: 00:00:00.152635 Performance: 72.282 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:06:03,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147800 29560 158.84 -422.33 17410 -17832 -17832 -0.00041907 -0.00026668 0.00051431 2.6596e+05 2024-05-08 04:06:19,099 INFO [main.py:798]
{rank 0/64} MD step = 147900 step time: 00:00:00.148048 Performance: 72.280 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:06:25,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147900 29580 159.23 -219.52 17452 -17672 -17672 -0.00083814 -0.0007048 0.00085719 2.6617e+05 2024-05-08 04:06:40,366 INFO [main.py:798]
{rank 0/64} MD step = 148000 step time: 00:00:00.148229 Performance: 72.286 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:06:46,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148000 29600 161.1 42.972 17657 -17614 -17614 -0.00051431 -0.00064766 0.00026192 2.6634e+05 2024-05-08 04:07:02,402 INFO [main.py:798]
{rank 0/64} MD step = 148100 step time: 00:00:00.156513 Performance: 72.289 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:07:11,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148100 29620 159.32 -269.61 17461 -17731 -17731 -0.00093339 -0.00053336 0.00053336 2.6645e+05 2024-05-08 04:07:27,304 INFO [main.py:798]
{rank 0/64} MD step = 148200 step time: 00:00:00.148178 Performance: 72.287 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:07:38,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148200 29640 160.65 -173.45 17607 -17781 -17781 -0.00040002 -0.00076195 0.00091434 2.6663e+05 2024-05-08 04:07:54,148 INFO [main.py:798]
{rank 0/64} MD step = 148300 step time: 00:00:00.141298 Performance: 72.281 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:08:00,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148300 29660 161.01 101.23 17646 -17545 -17545 -0.00030478 -0.00080957 0.00087624 2.6684e+05 2024-05-08 04:08:17,703 INFO [main.py:798]
{rank 0/64} MD step = 148400 step time: 00:00:00.147234 Performance: 72.282 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:08:23,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148400 29680 162.21 199.46 17779 -17579 -17579 -0.00083814 -0.00076195 0.00021906 2.6706e+05 2024-05-08 04:08:39,016 INFO [main.py:798]
{rank 0/64} MD step = 148500 step time: 00:00:00.150417 Performance: 72.287 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:08:46,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148500 29700 157.99 -509.51 17316 -17825 -17825 -0.00041907 -0.00017144 0.00076195 2.6722e+05 2024-05-08 04:09:01,705 INFO [main.py:798]
{rank 0/64} MD step = 148600 step time: 00:00:00.156738 Performance: 72.290 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:09:08,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148600 29720 160.34 -14.791 17574 -17589 -17589 -0.00032383 -0.00057146 0.00053336 2.6739e+05 2024-05-08 04:09:22,862 INFO [main.py:798]
{rank 0/64} MD step = 148700 step time: 00:00:00.145757 Performance: 72.295 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:09:28,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148700 29740 159.64 -94.404 17497 -17591 -17591 -0.00059051 -0.00072385 0.00068575 2.6759e+05 2024-05-08 04:09:43,635 INFO [main.py:798]
{rank 0/64} MD step = 148800 step time: 00:00:00.160157 Performance: 72.302 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:09:50,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148800 29760 159.5 -346.91 17481 -17828 -17828 -0.00053336 -0.00064766 0.00040002 2.6771e+05 2024-05-08 04:10:05,434 INFO [main.py:798]
{rank 0/64} MD step = 148900 step time: 00:00:00.145329 Performance: 72.306 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:10:12,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148900 29780 160.77 -69.637 17621 -17690 -17690 -0.00049527 -0.0007048 0.0007048 2.6786e+05 2024-05-08 04:10:28,734 INFO [main.py:798]
{rank 0/64} MD step = 149000 step time: 00:00:00.153695 Performance: 72.307 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:10:35,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149000 29800 159.27 -376.41 17456 -17833 -17833 -0.00060956 -0.00060956 0.00049527 2.6803e+05 2024-05-08 04:10:50,925 INFO [main.py:798]
{rank 0/64} MD step = 149100 step time: 00:00:00.151797 Performance: 72.311 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:10:56,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149100 29820 160.63 107.87 17605 -17497 -17497 -0.00080005 -0.00099053 0.00064766 2.6819e+05 2024-05-08 04:11:11,975 INFO [main.py:798]
{rank 0/64} MD step = 149200 step time: 00:00:00.156176 Performance: 72.317 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:11:19,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149200 29840 160.23 -282.54 17562 -17844 -17844 -0.00076195 -0.0007048 0.00081909 2.6839e+05 2024-05-08 04:11:35,074 INFO [main.py:798]
{rank 0/64} MD step = 149300 step time: 00:00:00.144423 Performance: 72.318 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:11:41,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149300 29860 161.72 -44.073 17725 -17769 -17769 -0.00062861 -0.00043812 0.00036193 2.6858e+05 2024-05-08 04:11:57,402 INFO [main.py:798]
{rank 0/64} MD step = 149400 step time: 00:00:00.165775 Performance: 72.321 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:12:03,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149400 29880 160.13 -39.621 17550 -17590 -17590 -0.00072385 -0.00095243 0.00087624 2.6877e+05 2024-05-08 04:12:18,815 INFO [main.py:798]
{rank 0/64} MD step = 149500 step time: 00:00:00.151047 Performance: 72.326 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:12:27,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149500 29900 160.6 -135.03 17602 -17737 -17737 -0.00057146 -0.00036193 0.00040002 2.6893e+05 2024-05-08 04:12:43,920 INFO [main.py:798]
{rank 0/64} MD step = 149600 step time: 00:00:00.165845 Performance: 72.324 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:12:51,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149600 29920 159.55 -301.25 17487 -17788 -17788 -0.00072385 -0.00068575 0.00026668 2.6915e+05 2024-05-08 04:13:09,126 INFO [main.py:798]
{rank 0/64} MD step = 149700 step time: 00:00:00.146327 Performance: 72.321 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:13:19,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149700 29940 160.12 -211.71 17549 -17761 -17761 -0.00038097 -0.000781 0.00030478 2.6933e+05 2024-05-08 04:13:34,060 INFO [main.py:798]
{rank 0/64} MD step = 149800 step time: 00:00:00.135489 Performance: 72.319 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:13:41,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149800 29960 160.56 -43.559 17597 -17641 -17641 -0.00076195 -0.00059051 0.0010096 2.6953e+05 2024-05-08 04:13:56,875 INFO [main.py:798]
{rank 0/64} MD step = 149900 step time: 00:00:00.158941 Performance: 72.321 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:14:04,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 149900 29980 162 220.42 17756 -17535 -17535 -0.00055241 -0.00038097 0.00059051 2.6973e+05 2024-05-08 04:14:19,186 INFO [main.py:798]
{rank 0/64} MD step = 150000 step time: 00:00:00.147488 Performance: 72.325 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:14:25,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150000 30000 161.35 275.21 17684 -17409 -17409 -0.00091434 -0.0010667 0.00043812 2.6991e+05 2024-05-08 04:14:41,282 INFO [main.py:798]
{rank 0/64} MD step = 150100 step time: 00:00:00.153360 Performance: 72.328 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:14:48,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150100 30020 161.73 -70.521 17726 -17796 -17796 -0.00068575 -0.00029525 0.00060956 2.7008e+05 2024-05-08 04:15:04,272 INFO [main.py:798]
{rank 0/64} MD step = 150200 step time: 00:00:00.145157 Performance: 72.330 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:15:10,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150200 30040 160.5 -197.4 17591 -17789 -17789 -0.0004286 -0.00080957 0.00079052 2.7025e+05 2024-05-08 04:15:26,313 INFO [main.py:798]
{rank 0/64} MD step = 150300 step time: 00:00:00.189854 Performance: 72.334 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:15:33,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150300 30060 159.05 -167.15 17432 -17600 -17600 -0.00083814 -0.00038097 0.00055717 2.7041e+05 2024-05-08 04:15:49,132 INFO [main.py:798]
{rank 0/64} MD step = 150400 step time: 00:00:00.157268 Performance: 72.336 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:15:55,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150400 30080 158.24 -234.02 17343 -17577 -17577 -0.0010286 -0.00095243 0.00045241 2.7063e+05 2024-05-08 04:16:11,771 INFO [main.py:798]
{rank 0/64} MD step = 150500 step time: 00:00:00.158362 Performance: 72.338 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:16:19,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150500 30100 161.31 -15.748 17680 -17695 -17695 -0.00076195 -0.0010286 0.00064766 2.7074e+05 2024-05-08 04:16:34,028 INFO [main.py:798]
{rank 0/64} MD step = 150600 step time: 00:00:00.155117 Performance: 72.342 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:16:42,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150600 30120 163.33 251.14 17901 -17650 -17650 -0.0010286 -0.00060956 0.00057146 2.7099e+05 2024-05-08 04:16:57,930 INFO [main.py:798]
{rank 0/64} MD step = 150700 step time: 00:00:00.158395 Performance: 72.342 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:17:04,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150700 30140 159.86 -25.716 17521 -17547 -17547 -0.00060956 -0.00091434 0.00065718 2.7121e+05 2024-05-08 04:17:20,935 INFO [main.py:798]
{rank 0/64} MD step = 150800 step time: 00:00:00.156839 Performance: 72.343 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-08 04:17:31,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150800 30160 162.18 41.567 17776 -17734 -17734 -0.00095243 -0.00085719 0.00043812 2.7141e+05 2024-05-08 04:17:47,759 INFO [main.py:798]
{rank 0/64} MD step = 150900 step time: 00:00:00.150452 Performance: 72.337 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:17:55,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 150900 30180 161.43 -40.671 17693 -17733 -17733 -0.00041907 -0.00015239 0.00049527 2.7157e+05 2024-05-08 04:18:11,045 INFO [main.py:798]
{rank 0/64} MD step = 151000 step time: 00:00:00.154096 Performance: 72.339 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:18:18,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151000 30200 161.02 -62.936 17648 -17711 -17711 -0.00050479 -0.00028573 0.00087624 2.7169e+05 2024-05-08 04:18:34,562 INFO [main.py:798]
{rank 0/64} MD step = 151100 step time: 00:00:00.147286 Performance: 72.339 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:18:40,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151100 30220 156.91 -534.28 17197 -17731 -17731 -0.00080005 -0.00076195 0.00037621 2.7186e+05 2024-05-08 04:18:55,859 INFO [main.py:798]
{rank 0/64} MD step = 151200 step time: 00:00:00.163737 Performance: 72.345 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-08 04:19:03,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151200 30240 160.83 -126.32 17627 -17754 -17754 -0.00044764 -0.00065718 0.00040955 2.7202e+05 2024-05-08 04:19:17,700 INFO [main.py:798]
{rank 0/64} MD step = 151300 step time: 00:00:00.151182 Performance: 72.349 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-08 04:19:28,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151300 30260 162.42 193.05 17801 -17608 -17608 -0.00076195 -0.00064766 0.00047622 2.7224e+05 2024-05-08 04:19:44,762 INFO [main.py:798]
{rank 0/64} MD step = 151400 step time: 00:00:00.165669 Performance: 72.342 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:19:50,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151400 30280 156.82 -308.84 17188 -17497 -17497 -0.00057146 -0.00072385 0.00041907 2.7249e+05 2024-05-08 04:20:04,853 INFO [main.py:798]
{rank 0/64} MD step = 151500 step time: 00:00:00.144897 Performance: 72.350 ns/day 0.332 hours/ns 4.187 steps/s 2024-05-08 04:20:24,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151500 30300 162.15 -177.67 17772 -17950 -17950 -0.00045717 -0.00059051 0.00060956 2.7261e+05 2024-05-08 04:20:39,539 INFO [main.py:798]
{rank 0/64} MD step = 151600 step time: 00:00:00.153059 Performance: 72.328 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:20:48,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151600 30320 158.15 -308.42 17333 -17642 -17642 -0.00057146 -0.0007429 0.00089529 2.728e+05 2024-05-08 04:21:03,285 INFO [main.py:798]
{rank 0/64} MD step = 151700 step time: 00:00:00.148382 Performance: 72.329 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:21:12,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151700 30340 159.46 -342.58 17477 -17820 -17820 -0.00060956 -0.00055241 0.00081909 2.7293e+05 2024-05-08 04:21:28,230 INFO [main.py:798]
{rank 0/64} MD step = 151800 step time: 00:00:00.144428 Performance: 72.327 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:21:36,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151800 30360 157.63 -458.31 17277 -17735 -17735 -0.00055241 -0.00059051 0.00085719 2.7312e+05 2024-05-08 04:21:51,057 INFO [main.py:798]
{rank 0/64} MD step = 151900 step time: 00:00:00.152757 Performance: 72.329 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:22:02,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151900 30380 157.02 -568.2 17210 -17778 -17778 -0.00069528 -0.00052384 0.00064766 2.7329e+05 2024-05-08 04:22:17,658 INFO [main.py:798]
{rank 0/64} MD step = 152000 step time: 00:00:00.155114 Performance: 72.323 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:22:25,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152000 30400 159.62 -277.48 17494 -17772 -17772 -0.00053336 -0.00062861 0.00093339 2.7348e+05 2024-05-08 04:22:40,535 INFO [main.py:798]
{rank 0/64} MD step = 152100 step time: 00:00:00.148536 Performance: 72.325 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:22:48,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152100 30420 160.49 -166.06 17590 -17756 -17756 -0.00064766 -0.00032383 0.00060956 2.7365e+05 2024-05-08 04:23:03,107 INFO [main.py:798]
{rank 0/64} MD step = 152200 step time: 00:00:00.150639 Performance: 72.328 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:23:14,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152200 30440 159.32 -202.61 17462 -17664 -17664 -0.0007048 -0.00041907 0.0004905 2.7386e+05 2024-05-08 04:23:28,623 INFO [main.py:798]
{rank 0/64} MD step = 152300 step time: 00:00:00.147520 Performance: 72.325 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:23:36,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152300 30460 161.23 170.27 17671 -17501 -17501 -0.00059051 -0.0010096 0.00036193 2.7404e+05 2024-05-08 04:23:52,269 INFO [main.py:798]
{rank 0/64} MD step = 152400 step time: 00:00:00.150868 Performance: 72.325 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:24:03,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152400 30480 160.53 -46.994 17594 -17641 -17641 -0.00060956 -0.00062861 0.00083814 2.7424e+05 2024-05-08 04:24:18,719 INFO [main.py:798]
{rank 0/64} MD step = 152500 step time: 00:00:00.156481 Performance: 72.320 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:24:27,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152500 30500 159.46 -290.28 17477 -17767 -17767 -0.00072385 -0.00069052 0.00083814 2.7441e+05 2024-05-08 04:24:42,991 INFO [main.py:798]
{rank 0/64} MD step = 152600 step time: 00:00:00.151051 Performance: 72.319 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:24:49,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152600 30520 157.99 -325.26 17316 -17641 -17641 -0.00032383 -0.00043812 0.00091434 2.7456e+05 2024-05-08 04:25:05,517 INFO [main.py:798]
{rank 0/64} MD step = 152700 step time: 00:00:00.164123 Performance: 72.322 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:25:12,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152700 30540 159.32 -287.98 17461 -17749 -17749 -0.00060003 -0.00053336 0.00038097 2.7467e+05 2024-05-08 04:25:27,739 INFO [main.py:798]
{rank 0/64} MD step = 152800 step time: 00:00:00.155226 Performance: 72.325 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:25:35,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152800 30560 162.94 159.74 17858 -17698 -17698 -0.00041907 -0.00053336 0.00032383 2.7485e+05 2024-05-08 04:25:51,104 INFO [main.py:798]
{rank 0/64} MD step = 152900 step time: 00:00:00.161245 Performance: 72.326 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:26:02,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152900 30580 160.28 -219.87 17567 -17787 -17787 -0.00053336 -0.00053336 0.00080005 2.7498e+05 2024-05-08 04:26:17,416 INFO [main.py:798]
{rank 0/64} MD step = 153000 step time: 00:00:00.150309 Performance: 72.322 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:26:26,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153000 30600 159.08 -99.876 17435 -17535 -17535 -0.00085719 -0.0007048 0.00045717 2.7519e+05 2024-05-08 04:26:41,721 INFO [main.py:798]
{rank 0/64} MD step = 153100 step time: 00:00:00.144147 Performance: 72.321 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:26:50,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153100 30620 156.15 -698.11 17114 -17812 -17812 -0.0007429 -0.0007429 0.00057146 2.753e+05 2024-05-08 04:27:06,055 INFO [main.py:798]
{rank 0/64} MD step = 153200 step time: 00:00:00.162106 Performance: 72.320 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:27:14,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153200 30640 160.1 -65.972 17547 -17613 -17613 -0.00057146 -0.00028573 0.00060956 2.7553e+05 2024-05-08 04:27:29,093 INFO [main.py:798]
{rank 0/64} MD step = 153300 step time: 00:00:00.143310 Performance: 72.322 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:27:38,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153300 30660 160.72 -124.32 17615 -17739 -17739 -0.00041907 -0.00053336 0.00064766 2.7568e+05 2024-05-08 04:27:54,800 INFO [main.py:798]
{rank 0/64} MD step = 153400 step time: 00:00:00.145718 Performance: 72.318 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:28:01,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153400 30680 160.25 -176.41 17564 -17740 -17740 -0.00040002 -0.00095243 0.00055241 2.7583e+05 2024-05-08 04:28:17,285 INFO [main.py:798]
{rank 0/64} MD step = 153500 step time: 00:00:00.157938 Performance: 72.321 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:28:26,459 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153500 30700 162.68 7.186 17830 -17823 -17823 -0.00053336 -0.00051431 0.00083814 2.76e+05 2024-05-08 04:28:42,364 INFO [main.py:798]
{rank 0/64} MD step = 153600 step time: 00:00:00.150329 Performance: 72.318 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:28:49,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153600 30720 158.51 -482.19 17373 -17856 -17856 -0.00034288 -0.0003905 0.00051431 2.762e+05 2024-05-08 04:29:05,321 INFO [main.py:798]
{rank 0/64} MD step = 153700 step time: 00:00:00.157926 Performance: 72.320 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:29:13,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153700 30740 161.62 17.164 17714 -17697 -17697 -0.00060003 -0.00083814 0.00083814 2.7638e+05 2024-05-08 04:29:28,383 INFO [main.py:798]
{rank 0/64} MD step = 153800 step time: 00:00:00.158819 Performance: 72.322 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:29:36,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153800 30760 163.49 238.14 17919 -17681 -17681 -0.00083814 -0.00064766 0.00020954 2.7662e+05 2024-05-08 04:29:51,893 INFO [main.py:798]
{rank 0/64} MD step = 153900 step time: 00:00:00.154641 Performance: 72.323 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:29:58,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 153900 30780 158.68 -256.16 17392 -17648 -17648 -0.00076195 -0.0010286 0.00050479 2.7684e+05 2024-05-08 04:30:14,503 INFO [main.py:798]
{rank 0/64} MD step = 154000 step time: 00:00:00.142696 Performance: 72.325 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:30:20,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154000 30800 160.08 -295.61 17545 -17841 -17841 -0.0004905 -0.00040002 0.00083814 2.7697e+05 2024-05-08 04:30:36,280 INFO [main.py:798]
{rank 0/64} MD step = 154100 step time: 00:00:00.179541 Performance: 72.329 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:30:43,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154100 30820 162.65 211.82 17826 -17614 -17614 -0.0007048 -0.00095243 0.0004286 2.7718e+05 2024-05-08 04:30:59,170 INFO [main.py:798]
{rank 0/64} MD step = 154200 step time: 00:00:00.156093 Performance: 72.331 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:31:06,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154200 30840 161.58 -44.343 17710 -17754 -17754 -0.0007429 -0.00072385 0.00087624 2.7733e+05 2024-05-08 04:31:22,453 INFO [main.py:798]
{rank 0/64} MD step = 154300 step time: 00:00:00.167253 Performance: 72.333 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:31:30,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154300 30860 160.74 -125.85 17617 -17743 -17743 -0.00050003 -0.00054289 0.00054289 2.775e+05 2024-05-08 04:31:45,033 INFO [main.py:798]
{rank 0/64} MD step = 154400 step time: 00:00:00.149398 Performance: 72.335 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:31:56,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154400 30880 157.65 -456.56 17278 -17735 -17735 -0.00041907 -0.00051431 0.0006667 2.7768e+05 2024-05-08 04:32:11,640 INFO [main.py:798]
{rank 0/64} MD step = 154500 step time: 00:00:00.144911 Performance: 72.330 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:32:21,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154500 30900 160.61 -163.46 17604 -17767 -17767 -0.00087624 -0.00080005 0.00081909 2.7786e+05 2024-05-08 04:32:37,200 INFO [main.py:798]
{rank 0/64} MD step = 154600 step time: 00:00:00.158640 Performance: 72.327 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:32:45,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154600 30920 161.92 -1.9324 17747 -17749 -17749 -0.00038097 -0.00019049 0.00083814 2.7805e+05 2024-05-08 04:33:01,520 INFO [main.py:798]
{rank 0/64} MD step = 154700 step time: 00:00:00.156249 Performance: 72.326 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:33:08,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154700 30940 160.06 -73.188 17542 -17616 -17616 -0.00080005 -0.00053336 0.00081909 2.7821e+05 2024-05-08 04:33:23,216 INFO [main.py:798]
{rank 0/64} MD step = 154800 step time: 00:00:00.162396 Performance: 72.330 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:33:32,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154800 30960 160.39 -174.35 17579 -17754 -17754 -0.00038097 -0.00026668 0.00068575 2.7839e+05 2024-05-08 04:33:47,852 INFO [main.py:798]
{rank 0/64} MD step = 154900 step time: 00:00:00.161818 Performance: 72.329 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:33:54,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154900 30980 162.49 129.66 17809 -17680 -17680 -0.00068575 -0.00032383 0.00060956 2.7857e+05 2024-05-08 04:34:09,444 INFO [main.py:798]
{rank 0/64} MD step = 155000 step time: 00:00:00.160883 Performance: 72.333 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:34:17,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155000 31000 159.05 -282.47 17433 -17715 -17715 -0.00076195 -0.00045717 0.00093339 2.7875e+05 2024-05-08 04:34:31,998 INFO [main.py:798]
{rank 0/64} MD step = 155100 step time: 00:00:00.152467 Performance: 72.336 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:34:41,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155100 31020 160.02 -185.92 17539 -17725 -17725 -0.00095243 -0.00088576 0.00098101 2.7889e+05 2024-05-08 04:34:56,661 INFO [main.py:798]
{rank 0/64} MD step = 155200 step time: 00:00:00.158098 Performance: 72.334 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:35:03,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155200 31040 159.89 -215.75 17524 -17740 -17740 -0.00060956 -0.00068575 0.00076195 2.7911e+05 2024-05-08 04:35:19,230 INFO [main.py:798]
{rank 0/64} MD step = 155300 step time: 00:00:00.144019 Performance: 72.337 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:35:26,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155300 31060 159.07 -283.06 17435 -17718 -17718 -0.00053336 -0.0006667 0.00034288 2.7928e+05 2024-05-08 04:35:42,249 INFO [main.py:798]
{rank 0/64} MD step = 155400 step time: 00:00:00.158375 Performance: 72.338 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:35:53,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155400 31080 162.1 177.64 17766 -17589 -17589 -0.00063813 -0.00045717 0.00068575 2.7949e+05 2024-05-08 04:36:08,693 INFO [main.py:798]
{rank 0/64} MD step = 155500 step time: 00:00:00.146631 Performance: 72.333 ns/day 0.332 hours/ns 4.186 steps/s 2024-05-08 04:36:27,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155500 31100 157.88 -199.23 17304 -17503 -17503 -0.00093339 -0.00064766 0.00043812 2.7968e+05 2024-05-08 04:36:45,531 INFO [main.py:798]
{rank 0/64} MD step = 155600 step time: 00:00:00.145705 Performance: 72.308 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:36:57,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155600 31120 156.55 -478.52 17158 -17636 -17636 -0.00091434 -0.00050479 0.00083814 2.7984e+05 2024-05-08 04:37:12,447 INFO [main.py:798]
{rank 0/64} MD step = 155700 step time: 00:00:00.160739 Performance: 72.302 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:37:20,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155700 31140 159.2 -250.71 17449 -17699 -17699 -0.00034288 -0.00083814 0.00019049 2.8002e+05 2024-05-08 04:37:35,323 INFO [main.py:798]
{rank 0/64} MD step = 155800 step time: 00:00:00.143292 Performance: 72.304 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:37:42,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155800 31160 160.03 -239.28 17540 -17779 -17779 -0.00083814 -0.00076195 0.00097148 2.8018e+05 2024-05-08 04:37:58,822 INFO [main.py:798]
{rank 0/64} MD step = 155900 step time: 00:00:00.145545 Performance: 72.305 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:38:06,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155900 31180 162.39 76.306 17798 -17721 -17721 -0.00060956 -0.00076195 0.00057146 2.8034e+05 2024-05-08 04:38:21,625 INFO [main.py:798]
{rank 0/64} MD step = 156000 step time: 00:00:00.136242 Performance: 72.307 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:38:35,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156000 31200 160.51 -154.44 17592 -17746 -17746 -0.00072385 -0.00068575 0.00045717 2.8053e+05 2024-05-08 04:38:51,943 INFO [main.py:798]
{rank 0/64} MD step = 156100 step time: 00:00:00.154136 Performance: 72.295 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:39:03,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156100 31220 157.26 -343.76 17236 -17580 -17580 -0.00053336 -0.00047622 0.00062861 2.8075e+05 2024-05-08 04:39:19,518 INFO [main.py:798]
{rank 0/64} MD step = 156200 step time: 00:00:00.156228 Performance: 72.288 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:39:26,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156200 31240 162.16 -64.638 17773 -17838 -17838 -0.00087624 -0.00061908 0.00068575 2.8094e+05 2024-05-08 04:39:41,434 INFO [main.py:798]
{rank 0/64} MD step = 156300 step time: 00:00:00.154137 Performance: 72.292 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:39:48,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156300 31260 159.25 -316.49 17454 -17771 -17771 -0.00060956 -0.00087624 0.00087624 2.8112e+05 2024-05-08 04:40:03,604 INFO [main.py:798]
{rank 0/64} MD step = 156400 step time: 00:00:00.167102 Performance: 72.295 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:40:11,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156400 31280 159.87 65.226 17522 -17456 -17456 -0.00080005 -0.00081909 0.00040955 2.8135e+05 2024-05-08 04:40:27,286 INFO [main.py:798]
{rank 0/64} MD step = 156500 step time: 00:00:00.151852 Performance: 72.295 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:40:35,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156500 31300 158.64 -393.48 17387 -17781 -17781 -0.00047622 -0.00052384 0.00071433 2.8151e+05 2024-05-08 04:40:50,658 INFO [main.py:798]
{rank 0/64} MD step = 156600 step time: 00:00:00.144784 Performance: 72.296 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:40:58,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156600 31320 159.92 -219.66 17528 -17748 -17748 -0.00076195 -0.00080005 0.00022858 2.8166e+05 2024-05-08 04:41:12,534 INFO [main.py:798]
{rank 0/64} MD step = 156700 step time: 00:00:00.147280 Performance: 72.300 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:41:26,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156700 31340 158.13 -319.67 17331 -17651 -17651 -0.00045717 -0.00068575 0.00087624 2.8184e+05 2024-05-08 04:41:42,121 INFO [main.py:798]
{rank 0/64} MD step = 156800 step time: 00:00:00.155124 Performance: 72.289 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:41:54,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156800 31360 160.55 -242.33 17596 -17838 -17838 -0.00060003 -0.00081909 0.00084767 2.8204e+05 2024-05-08 04:42:09,075 INFO [main.py:798]
{rank 0/64} MD step = 156900 step time: 00:00:00.160297 Performance: 72.283 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:42:17,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156900 31380 160.01 -83.466 17537 -17621 -17621 -0.00022858 -0.00060956 0.00047622 2.8223e+05 2024-05-08 04:42:32,267 INFO [main.py:798]
{rank 0/64} MD step = 157000 step time: 00:00:00.163779 Performance: 72.285 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:42:38,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157000 31400 158.66 -346.98 17390 -17737 -17737 -0.00087624 -0.0010572 0.00017144 2.8239e+05 2024-05-08 04:42:54,099 INFO [main.py:798]
{rank 0/64} MD step = 157100 step time: 00:00:00.142712 Performance: 72.289 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:43:00,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157100 31420 158.71 -359.77 17395 -17755 -17755 -0.00064766 -0.00047622 0.00060956 2.826e+05 2024-05-08 04:43:15,518 INFO [main.py:798]
{rank 0/64} MD step = 157200 step time: 00:00:00.140968 Performance: 72.294 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:43:23,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157200 31440 159.51 -287.33 17482 -17769 -17769 -0.00049527 -0.00064766 0.00057146 2.828e+05 2024-05-08 04:43:39,385 INFO [main.py:798]
{rank 0/64} MD step = 157300 step time: 00:00:00.158908 Performance: 72.294 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:43:47,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157300 31460 160.95 -274.66 17641 -17915 -17915 -0.00045717 -0.00053336 0.00072385 2.8296e+05 2024-05-08 04:44:01,913 INFO [main.py:798]
{rank 0/64} MD step = 157400 step time: 00:00:00.157813 Performance: 72.296 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:44:09,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157400 31480 162.34 196.53 17793 -17596 -17596 -0.00026668 -0.00076195 0.00026668 2.8312e+05 2024-05-08 04:44:24,526 INFO [main.py:798]
{rank 0/64} MD step = 157500 step time: 00:00:00.157579 Performance: 72.299 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:44:31,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157500 31500 158.28 -273.28 17347 -17620 -17620 -0.00080005 -0.00032383 0.00071909 2.8333e+05 2024-05-08 04:44:46,548 INFO [main.py:798]
{rank 0/64} MD step = 157600 step time: 00:00:00.158274 Performance: 72.302 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:44:54,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157600 31520 159.03 -454.18 17430 -17884 -17884 -0.00030478 -0.00076195 0.00091434 2.8347e+05 2024-05-08 04:45:09,302 INFO [main.py:798]
{rank 0/64} MD step = 157700 step time: 00:00:00.146848 Performance: 72.305 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:45:16,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157700 31540 156.87 -542.01 17193 -17735 -17735 -0.0010286 -0.00083814 0.00068575 2.8369e+05 2024-05-08 04:45:31,430 INFO [main.py:798]
{rank 0/64} MD step = 157800 step time: 00:00:00.153470 Performance: 72.308 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:45:39,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157800 31560 159.55 -345.78 17487 -17833 -17833 -0.00053336 -0.00080005 0.00049527 2.8383e+05 2024-05-08 04:45:53,327 INFO [main.py:798]
{rank 0/64} MD step = 157900 step time: 00:00:00.140045 Performance: 72.312 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:45:59,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157900 31580 159.22 -387.7 17451 -17839 -17839 -0.00086672 -0.00064766 0.00087624 2.8407e+05 2024-05-08 04:46:14,507 INFO [main.py:798]
{rank 0/64} MD step = 158000 step time: 00:00:00.142197 Performance: 72.317 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:46:22,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158000 31600 160.9 162.36 17635 -17472 -17472 -0.00095243 -0.00064766 0.00068575 2.8426e+05 2024-05-08 04:46:38,321 INFO [main.py:798]
{rank 0/64} MD step = 158100 step time: 00:00:00.143004 Performance: 72.317 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:46:44,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158100 31620 159.75 -233.77 17509 -17743 -17743 -0.00057146 -0.00058099 0.00062861 2.8447e+05 2024-05-08 04:47:00,054 INFO [main.py:798]
{rank 0/64} MD step = 158200 step time: 00:00:00.158924 Performance: 72.321 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:47:09,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158200 31640 160.26 -238.67 17565 -17804 -17804 -0.00087624 -0.00057146 0.00053336 2.846e+05 2024-05-08 04:47:25,012 INFO [main.py:798]
{rank 0/64} MD step = 158300 step time: 00:00:00.156156 Performance: 72.319 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:47:34,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158300 31660 159.82 -245.49 17516 -17762 -17762 -0.00026668 -0.00028573 0.00057146 2.8481e+05 2024-05-08 04:47:49,351 INFO [main.py:798]
{rank 0/64} MD step = 158400 step time: 00:00:00.156244 Performance: 72.318 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:47:59,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158400 31680 159.39 -250.06 17469 -17719 -17719 -0.00086672 -0.00076195 0.00062861 2.8494e+05 2024-05-08 04:48:14,929 INFO [main.py:798]
{rank 0/64} MD step = 158500 step time: 00:00:00.149222 Performance: 72.315 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:48:25,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158500 31700 159.61 -411.45 17494 -17905 -17905 -0.00038097 -0.00072385 0.00034288 2.8513e+05 2024-05-08 04:48:41,543 INFO [main.py:798]
{rank 0/64} MD step = 158600 step time: 00:00:00.159706 Performance: 72.310 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:48:50,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158600 31720 158.23 -349.72 17343 -17692 -17692 -0.00045717 -0.0010001 0.00068575 2.8533e+05 2024-05-08 04:49:05,898 INFO [main.py:798]
{rank 0/64} MD step = 158700 step time: 00:00:00.157992 Performance: 72.309 ns/day 0.332 hours/ns 4.185 steps/s 2024-05-08 04:49:15,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158700 31740 160.19 43.216 17558 -17514 -17514 -0.00068575 -0.0010286 0.00056194 2.8559e+05 2024-05-08 04:49:31,540 INFO [main.py:798]
{rank 0/64} MD step = 158800 step time: 00:00:00.156182 Performance: 72.306 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:49:41,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158800 31760 159.27 -422.59 17456 -17878 -17878 -0.00068575 -0.00047622 0.00076195 2.8575e+05 2024-05-08 04:49:56,529 INFO [main.py:798]
{rank 0/64} MD step = 158900 step time: 00:00:00.149485 Performance: 72.304 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:50:09,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158900 31780 164.12 290.94 17987 -17697 -17697 -0.00080005 -0.00099053 0.00023811 2.8592e+05 2024-05-08 04:50:24,445 INFO [main.py:798]
{rank 0/64} MD step = 159000 step time: 00:00:00.159851 Performance: 72.296 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:50:33,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 157.87 -435.86 17303 -17738 -17738 -0.00064766 -0.00051431 0.00050479 2.8613e+05 2024-05-08 04:50:49,252 INFO [main.py:798]
{rank 0/64} MD step = 159100 step time: 00:00:00.152023 Performance: 72.294 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:50:55,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159100 31820 160.31 -253.59 17570 -17824 -17824 -0.00085719 -0.00034288 0.00038097 2.8628e+05 2024-05-08 04:51:11,287 INFO [main.py:798]
{rank 0/64} MD step = 159200 step time: 00:00:00.155389 Performance: 72.298 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:51:21,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159200 31840 159.92 -55.28 17527 -17582 -17582 -0.00064766 -0.00087624 0.00049527 2.8642e+05 2024-05-08 04:51:37,980 INFO [main.py:798]
{rank 0/64} MD step = 159300 step time: 00:00:00.152799 Performance: 72.293 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:51:45,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159300 31860 160.69 -40.728 17612 -17653 -17653 -0.00038097 -0.00069528 0.00068575 2.8657e+05 2024-05-08 04:52:01,610 INFO [main.py:798]
{rank 0/64} MD step = 159400 step time: 00:00:00.165220 Performance: 72.293 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:52:09,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159400 31880 161.53 -14.827 17704 -17719 -17719 -0.00091434 -0.00068575 0.00064766 2.8679e+05 2024-05-08 04:52:24,994 INFO [main.py:798]
{rank 0/64} MD step = 159500 step time: 00:00:00.156996 Performance: 72.294 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:52:30,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159500 31900 162.3 69.352 17789 -17719 -17719 -0.00068575 -0.0010667 0.00051431 2.8698e+05 2024-05-08 04:52:49,514 INFO [main.py:798]
{rank 0/64} MD step = 159600 step time: 00:00:00.152217 Performance: 72.293 ns/day 0.332 hours/ns 4.184 steps/s 2024-05-08 04:53:03,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159600 31920 158.4 -527.08 17361 -17888 -17888 -0.00045717 -0.00083814 0.00045717 2.8716e+05 2024-05-08 04:53:18,450 INFO [main.py:798]
{rank 0/64} MD step = 159700 step time: 00:00:00.150054 Performance: 72.283 ns/day 0.332 hours/ns 4.183 steps/s 2024-05-08 04:53:31,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159700 31940 161.01 -57.617 17647 -17704 -17704 -0.00036193 -0.00045717 0.00065718 2.8737e+05 2024-05-08 04:53:47,701 INFO [main.py:798]
{rank 0/64} MD step = 159800 step time: 00:00:00.163230 Performance: 72.273 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 04:53:57,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159800 31960 159.47 -248.69 17478 -17727 -17727 -0.00083814 -0.00051908 0.00083814 2.8756e+05 2024-05-08 04:54:14,194 INFO [main.py:798]
{rank 0/64} MD step = 159900 step time: 00:00:00.156211 Performance: 72.268 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 04:54:20,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159900 31980 157.69 -365.44 17283 -17648 -17648 -0.00068575 -0.00089529 0.00058099 2.8773e+05 2024-05-08 04:54:36,512 INFO [main.py:798]
{rank 0/64} MD step = 160000 step time: 00:00:00.163118 Performance: 72.271 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 04:54:47,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160000 32000 161.36 -32.645 17685 -17718 -17718 -0.00076195 -0.00083814 0.00030478 2.8792e+05 2024-05-08 04:55:02,470 INFO [main.py:798]
{rank 0/64} MD step = 160100 step time: 00:00:00.140254 Performance: 72.268 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 04:55:10,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160100 32020 159.29 -73.177 17458 -17531 -17531 -0.00083814 -0.00022858 0.0010667 2.8811e+05 2024-05-08 04:55:26,968 INFO [main.py:798]
{rank 0/64} MD step = 160200 step time: 00:00:00.150265 Performance: 72.266 ns/day 0.332 hours/ns 4.182 steps/s 2024-05-08 04:55:44,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160200 32040 156.82 -606.51 17188 -17794 -17794 -0.00026668 -0.00060956 0.00041907 2.8829e+05 2024-05-08 04:55:59,155 INFO [main.py:798]
{rank 0/64} MD step = 160300 step time: 00:00:00.146287 Performance: 72.251 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 04:56:10,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160300 32060 160.05 -82.074 17542 -17624 -17624 -0.0007429 -0.00038097 0.00030478 2.8849e+05 2024-05-08 04:56:25,499 INFO [main.py:798]
{rank 0/64} MD step = 160400 step time: 00:00:00.159234 Performance: 72.246 ns/day 0.332 hours/ns 4.181 steps/s 2024-05-08 04:57:03,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160400 32080 161.14 -13.897 17661 -17675 -17675 -0.00089529 -0.00060956 0.00072385 2.8864e+05 2024-05-08 04:57:18,499 INFO [main.py:798]
{rank 0/64} MD step = 160500 step time: 00:00:00.156839 Performance: 72.192 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 04:57:25,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160500 32100 160.35 -79.794 17575 -17655 -17655 -0.00095243 -0.00053336 0.00052384 2.888e+05 2024-05-08 04:57:40,766 INFO [main.py:798]
{rank 0/64} MD step = 160600 step time: 00:00:00.151962 Performance: 72.195 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 04:57:49,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160600 32120 158.46 -204.16 17367 -17571 -17571 -0.00053336 -0.00049527 0.00057146 2.8899e+05 2024-05-08 04:58:04,537 INFO [main.py:798]
{rank 0/64} MD step = 160700 step time: 00:00:00.157365 Performance: 72.195 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 04:58:10,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160700 32140 159.58 -319.94 17491 -17810 -17810 -0.00076195 -0.00091434 0.00045717 2.8913e+05 2024-05-08 04:58:25,773 INFO [main.py:798]
{rank 0/64} MD step = 160800 step time: 00:00:00.147332 Performance: 72.200 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 04:58:34,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160800 32160 162.77 185.4 17840 -17654 -17654 -0.0006667 -0.00036193 0.00057146 2.8938e+05 2024-05-08 04:58:49,849 INFO [main.py:798]
{rank 0/64} MD step = 160900 step time: 00:00:00.155244 Performance: 72.200 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 04:58:56,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160900 32180 159.62 -190.54 17494 -17685 -17685 -0.00083814 -0.00081909 0.00060003 2.8955e+05 2024-05-08 04:59:12,351 INFO [main.py:798]
{rank 0/64} MD step = 161000 step time: 00:00:00.150394 Performance: 72.202 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 04:59:20,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161000 32200 160.52 61.328 17594 -17532 -17532 -0.00081909 -0.00049527 0.00080005 2.8975e+05 2024-05-08 04:59:34,953 INFO [main.py:798]
{rank 0/64} MD step = 161100 step time: 00:00:00.136601 Performance: 72.205 ns/day 0.332 hours/ns 4.179 steps/s 2024-05-08 04:59:50,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161100 32220 161.12 84.833 17659 -17574 -17574 -0.00083814 -0.00055241 0.00045717 2.8988e+05 2024-05-08 05:00:05,231 INFO [main.py:798]
{rank 0/64} MD step = 161200 step time: 00:00:00.146271 Performance: 72.193 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 05:00:14,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161200 32240 157.1 -370.4 17218 -17588 -17588 -0.00072385 -0.00068575 0.00049527 2.9012e+05 2024-05-08 05:00:28,869 INFO [main.py:798]
{rank 0/64} MD step = 161300 step time: 00:00:00.153638 Performance: 72.194 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 05:00:36,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161300 32260 158.76 -319.19 17400 -17719 -17719 -0.00060956 -0.00092386 0.00043812 2.9025e+05 2024-05-08 05:00:51,888 INFO [main.py:798]
{rank 0/64} MD step = 161400 step time: 00:00:00.168858 Performance: 72.195 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 05:01:01,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161400 32280 161.16 14.106 17664 -17649 -17649 -0.00058099 -0.00080005 0.00080005 2.9045e+05 2024-05-08 05:01:16,808 INFO [main.py:798]
{rank 0/64} MD step = 161500 step time: 00:00:00.156610 Performance: 72.194 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 05:01:24,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161500 32300 159.74 -141.69 17507 -17649 -17649 -0.00055717 -0.00040955 0.00043812 2.9063e+05 2024-05-08 05:01:40,124 INFO [main.py:798]
{rank 0/64} MD step = 161600 step time: 00:00:00.151029 Performance: 72.195 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 05:01:48,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161600 32320 161.81 -129.64 17735 -17864 -17864 -0.00099053 -0.00080005 0.0007429 2.9081e+05 2024-05-08 05:02:04,862 INFO [main.py:798]
{rank 0/64} MD step = 161700 step time: 00:00:00.151171 Performance: 72.193 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 05:02:13,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161700 32340 160.97 -257.17 17642 -17900 -17900 -0.00060956 -0.00082862 0.00038097 2.9101e+05 2024-05-08 05:02:28,781 INFO [main.py:798]
{rank 0/64} MD step = 161800 step time: 00:00:00.155382 Performance: 72.193 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 05:02:40,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161800 32360 162.6 -141.01 17821 -17962 -17962 -0.00072385 -0.00064766 0.0004286 2.9118e+05 2024-05-08 05:02:55,754 INFO [main.py:798]
{rank 0/64} MD step = 161900 step time: 00:00:00.153203 Performance: 72.188 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 05:03:04,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161900 32380 158.66 -356.46 17389 -17745 -17745 -0.00083814 -0.00083814 0.00060956 2.9139e+05 2024-05-08 05:03:20,605 INFO [main.py:798]
{rank 0/64} MD step = 162000 step time: 00:00:00.161284 Performance: 72.186 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 05:03:29,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162000 32400 161.36 39.244 17686 -17646 -17646 -0.00041907 -0.00030478 0.00080957 2.9156e+05 2024-05-08 05:03:45,316 INFO [main.py:798]
{rank 0/64} MD step = 162100 step time: 00:00:00.165733 Performance: 72.184 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 05:03:53,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162100 32420 158.43 -433.14 17364 -17797 -17797 -0.00049527 -0.00080005 0.00046669 2.9177e+05 2024-05-08 05:04:07,573 INFO [main.py:798]
{rank 0/64} MD step = 162200 step time: 00:00:00.153245 Performance: 72.188 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 05:04:18,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162200 32440 158.15 -287.16 17333 -17620 -17620 -0.00080005 -0.00080005 0.00060956 2.9189e+05 2024-05-08 05:04:33,528 INFO [main.py:798]
{rank 0/64} MD step = 162300 step time: 00:00:00.139271 Performance: 72.184 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 05:04:43,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162300 32460 158.51 -128.99 17373 -17502 -17502 -0.00064766 -0.0007429 0.00053336 2.9215e+05 2024-05-08 05:04:58,658 INFO [main.py:798]
{rank 0/64} MD step = 162400 step time: 00:00:00.151368 Performance: 72.182 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 05:05:13,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162400 32480 163.02 371.82 17868 -17496 -17496 -0.00087624 -0.00041907 0.00051431 2.9221e+05 2024-05-08 05:05:31,021 INFO [main.py:798]
{rank 0/64} MD step = 162500 step time: 00:00:00.162529 Performance: 72.166 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 05:05:37,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162500 32500 160.04 -169.47 17541 -17710 -17710 -0.00053336 -0.00041907 0.00072385 2.924e+05 2024-05-08 05:05:53,156 INFO [main.py:798]
{rank 0/64} MD step = 162600 step time: 00:00:00.160455 Performance: 72.169 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 05:05:59,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162600 32520 158.38 -253 17358 -17611 -17611 -0.0010667 -0.00039526 0.00083814 2.9259e+05 2024-05-08 05:06:15,255 INFO [main.py:798]
{rank 0/64} MD step = 162700 step time: 00:00:00.164669 Performance: 72.173 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 05:06:22,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162700 32540 161.65 -9.6211 17717 -17727 -17727 -0.00075242 -0.00057146 0.00064766 2.9274e+05 2024-05-08 05:06:37,587 INFO [main.py:798]
{rank 0/64} MD step = 162800 step time: 00:00:00.160489 Performance: 72.176 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 05:06:45,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162800 32560 160.01 -115.49 17538 -17653 -17653 -0.00072385 -0.00038097 0.00034288 2.9293e+05 2024-05-08 05:07:01,354 INFO [main.py:798]
{rank 0/64} MD step = 162900 step time: 00:00:00.163002 Performance: 72.176 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 05:07:08,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162900 32580 161.27 150.15 17675 -17525 -17525 -0.00083814 -0.00049527 0.00057146 2.9308e+05 2024-05-08 05:07:23,660 INFO [main.py:798]
{rank 0/64} MD step = 163000 step time: 00:00:00.154591 Performance: 72.179 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 05:07:30,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163000 32600 158.9 -331.89 17416 -17747 -17747 -0.00086195 -0.00060956 0.00035716 2.9327e+05 2024-05-08 05:07:45,792 INFO [main.py:798]
{rank 0/64} MD step = 163100 step time: 00:00:00.153921 Performance: 72.182 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 05:07:53,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163100 32620 161.4 -50.672 17689 -17740 -17740 -0.00097148 -0.00099053 0.00091434 2.935e+05 2024-05-08 05:08:09,682 INFO [main.py:798]
{rank 0/64} MD step = 163200 step time: 00:00:00.154395 Performance: 72.183 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 05:08:17,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163200 32640 159.74 -257.17 17507 -17765 -17765 -0.00050479 -0.00062861 0.00068575 2.9368e+05 2024-05-08 05:08:32,113 INFO [main.py:798]
{rank 0/64} MD step = 163300 step time: 00:00:00.140870 Performance: 72.185 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 05:08:39,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163300 32660 159.57 -85.344 17489 -17574 -17574 -0.00076195 -0.00086672 0.00064766 2.9387e+05 2024-05-08 05:08:56,183 INFO [main.py:798]
{rank 0/64} MD step = 163400 step time: 00:00:00.159628 Performance: 72.185 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 05:09:04,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163400 32680 158.42 -325.18 17363 -17688 -17688 -0.00041907 -0.00080957 0.00060956 2.9401e+05 2024-05-08 05:09:18,882 INFO [main.py:798]
{rank 0/64} MD step = 163500 step time: 00:00:00.144171 Performance: 72.187 ns/day 0.332 hours/ns 4.178 steps/s 2024-05-08 05:09:29,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163500 32700 161 -161.1 17646 -17807 -17807 -0.00045717 -0.00057146 0.00068575 2.9421e+05 2024-05-08 05:09:44,378 INFO [main.py:798]
{rank 0/64} MD step = 163600 step time: 00:00:00.149923 Performance: 72.184 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 05:09:53,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163600 32720 161.58 90.162 17710 -17620 -17620 -0.00068575 -0.00068575 0.00057146 2.944e+05 2024-05-08 05:10:09,489 INFO [main.py:798]
{rank 0/64} MD step = 163700 step time: 00:00:00.149375 Performance: 72.182 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 05:10:16,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163700 32740 160.69 -118.73 17612 -17731 -17731 -0.00053336 -0.00083814 0.00060956 2.9455e+05 2024-05-08 05:10:33,485 INFO [main.py:798]
{rank 0/64} MD step = 163800 step time: 00:00:00.152626 Performance: 72.182 ns/day 0.332 hours/ns 4.177 steps/s 2024-05-08 05:10:48,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163800 32760 159.59 -118.11 17491 -17609 -17609 -0.00053336 -0.00076195 0.00076195 2.9473e+05 2024-05-08 05:11:03,912 INFO [main.py:798]
{rank 0/64} MD step = 163900 step time: 00:00:00.162494 Performance: 72.170 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 05:11:11,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 163900 32780 160.52 25.384 17594 -17568 -17568 -0.00057146 -0.00080005 0.00045717 2.9493e+05 2024-05-08 05:11:26,861 INFO [main.py:798]
{rank 0/64} MD step = 164000 step time: 00:00:00.152890 Performance: 72.172 ns/day 0.333 hours/ns 4.177 steps/s 2024-05-08 05:11:36,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164000 32800 161.84 6.9977 17738 -17731 -17731 -0.00034288 -0.00081909 0.00072385 2.9503e+05 2024-05-08 05:11:52,040 INFO [main.py:798]
{rank 0/64} MD step = 164100 step time: 00:00:00.157284 Performance: 72.170 ns/day 0.333 hours/ns 4.176 steps/s 2024-05-08 05:12:32,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164100 32820 160.77 -79.847 17620 -17700 -17700 -0.00073337 -0.00095243 0.0010667 2.9523e+05 2024-05-08 05:12:47,315 INFO [main.py:798]
{rank 0/64} MD step = 164200 step time: 00:00:00.154917 Performance: 72.112 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:12:55,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164200 32840 160.01 -268.27 17538 -17806 -17806 -0.00027621 -0.00062861 0.00087624 2.954e+05 2024-05-08 05:13:13,440 INFO [main.py:798]
{rank 0/64} MD step = 164300 step time: 00:00:00.159578 Performance: 72.108 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:13:24,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164300 32860 159.67 -178.45 17501 -17679 -17679 -0.00053336 -0.00053336 0.00064766 2.9565e+05 2024-05-08 05:13:38,779 INFO [main.py:798]
{rank 0/64} MD step = 164400 step time: 00:00:00.139471 Performance: 72.106 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:13:47,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164400 32880 160.54 -105.14 17596 -17701 -17701 -0.00060956 -0.00041907 0.00076195 2.958e+05 2024-05-08 05:14:03,085 INFO [main.py:798]
{rank 0/64} MD step = 164500 step time: 00:00:00.144209 Performance: 72.105 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:14:10,086 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164500 32900 159.75 -47.729 17509 -17557 -17557 -0.00053336 -0.00053336 0.00072385 2.9598e+05 2024-05-08 05:14:25,736 INFO [main.py:798]
{rank 0/64} MD step = 164600 step time: 00:00:00.167116 Performance: 72.108 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:14:34,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164600 32920 157.99 -231.8 17316 -17548 -17548 -0.000781 -0.00087624 0.00049527 2.9614e+05 2024-05-08 05:14:50,017 INFO [main.py:798]
{rank 0/64} MD step = 164700 step time: 00:00:00.151535 Performance: 72.107 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:15:10,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164700 32940 160.24 -138.64 17562 -17701 -17701 -0.00072385 -0.00059051 0.00053336 2.9626e+05 2024-05-08 05:15:28,470 INFO [main.py:798]
{rank 0/64} MD step = 164800 step time: 00:00:00.141609 Performance: 72.081 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-08 05:15:35,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164800 32960 161.94 162.44 17749 -17586 -17586 -0.00076195 -0.00076195 0.0007429 2.9644e+05 2024-05-08 05:15:51,431 INFO [main.py:798]
{rank 0/64} MD step = 164900 step time: 00:00:00.160929 Performance: 72.082 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-08 05:15:56,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 164900 32980 160.06 -373.16 17543 -17916 -17916 -0.00089529 -0.00097148 0.00053336 2.9656e+05 2024-05-08 05:16:13,868 INFO [main.py:798]
{rank 0/64} MD step = 165000 step time: 00:00:00.147470 Performance: 72.085 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-08 05:16:19,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165000 33000 161.23 -100.56 17671 -17772 -17772 -0.00076195 -0.00045717 0.00053336 2.9678e+05 2024-05-08 05:16:35,406 INFO [main.py:798]
{rank 0/64} MD step = 165100 step time: 00:00:00.152079 Performance: 72.090 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-08 05:16:43,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165100 33020 160.02 -209.96 17539 -17749 -17749 -0.00083814 -0.00076195 0.0003143 2.9696e+05 2024-05-08 05:16:59,582 INFO [main.py:798]
{rank 0/64} MD step = 165200 step time: 00:00:00.154965 Performance: 72.089 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-08 05:17:07,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165200 33040 159.7 -282.81 17504 -17786 -17786 -0.00041907 -0.00076195 0.00036193 2.9712e+05 2024-05-08 05:17:22,065 INFO [main.py:798]
{rank 0/64} MD step = 165300 step time: 00:00:00.149017 Performance: 72.092 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-08 05:17:27,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165300 33060 159.63 -152.87 17496 -17648 -17648 -0.00059051 -0.00057146 0.00045717 2.9729e+05 2024-05-08 05:17:42,348 INFO [main.py:798]
{rank 0/64} MD step = 165400 step time: 00:00:00.145315 Performance: 72.099 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-08 05:17:50,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165400 33080 159.09 -344.43 17437 -17781 -17781 -0.00024763 -0.00056194 0.00047622 2.9747e+05 2024-05-08 05:18:05,639 INFO [main.py:798]
{rank 0/64} MD step = 165500 step time: 00:00:00.149941 Performance: 72.100 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-08 05:18:12,343 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165500 33100 162.04 -14.18 17759 -17774 -17774 -0.00038097 -0.00057146 0.00041907 2.9762e+05 2024-05-08 05:18:26,459 INFO [main.py:798]
{rank 0/64} MD step = 165600 step time: 00:00:00.136726 Performance: 72.106 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:18:34,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165600 33120 161.21 -333.1 17669 -18002 -18002 -0.00097148 -0.00080005 0.00065718 2.9774e+05 2024-05-08 05:18:50,449 INFO [main.py:798]
{rank 0/64} MD step = 165700 step time: 00:00:00.156735 Performance: 72.106 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:19:00,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165700 33140 158.18 -512.36 17337 -17849 -17849 -0.00064766 -0.00076195 0.00057146 2.9793e+05 2024-05-08 05:19:15,089 INFO [main.py:798]
{rank 0/64} MD step = 165800 step time: 00:00:00.154588 Performance: 72.104 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:19:22,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165800 33160 159.38 -205.19 17468 -17673 -17673 -0.00091434 -0.00080957 0.00091434 2.9819e+05 2024-05-08 05:19:37,676 INFO [main.py:798]
{rank 0/64} MD step = 165900 step time: 00:00:00.148701 Performance: 72.107 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:19:49,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165900 33180 160.41 -265.27 17581 -17847 -17847 -0.00019049 -0.00015239 0.00055241 2.9833e+05 2024-05-08 05:20:04,504 INFO [main.py:798]
{rank 0/64} MD step = 166000 step time: 00:00:00.156976 Performance: 72.102 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:20:10,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166000 33200 162.11 212.79 17767 -17554 -17554 -0.00053336 -0.00085243 0.00051431 2.9858e+05 2024-05-08 05:20:25,608 INFO [main.py:798]
{rank 0/64} MD step = 166100 step time: 00:00:00.154586 Performance: 72.107 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:20:34,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166100 33220 162.24 236.77 17781 -17545 -17545 -0.00064766 -0.00060003 0.00055241 2.9877e+05 2024-05-08 05:20:50,752 INFO [main.py:798]
{rank 0/64} MD step = 166200 step time: 00:00:00.148954 Performance: 72.105 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:20:58,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166200 33240 160.04 -305.4 17540 -17845 -17845 -0.00065718 -0.00059051 0.0006667 2.9892e+05 2024-05-08 05:21:13,772 INFO [main.py:798]
{rank 0/64} MD step = 166300 step time: 00:00:00.152420 Performance: 72.106 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:21:21,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166300 33260 159.04 -399.68 17430 -17830 -17830 -0.00041907 -0.00064766 0.00038097 2.9908e+05 2024-05-08 05:21:36,394 INFO [main.py:798]
{rank 0/64} MD step = 166400 step time: 00:00:00.142912 Performance: 72.109 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:21:43,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166400 33280 159.36 -245.31 17466 -17712 -17712 -0.0006667 -0.00068575 0.00045717 2.9929e+05 2024-05-08 05:22:00,266 INFO [main.py:798]
{rank 0/64} MD step = 166500 step time: 00:00:00.160417 Performance: 72.109 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:22:08,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166500 33300 160.2 -11.321 17558 -17570 -17570 -0.00057146 -0.00095243 0.00064766 2.9944e+05 2024-05-08 05:22:22,922 INFO [main.py:798]
{rank 0/64} MD step = 166600 step time: 00:00:00.140396 Performance: 72.111 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:22:32,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166600 33320 160.96 -2.9074 17641 -17644 -17644 -0.00064766 -0.00091434 0.00076195 2.9962e+05 2024-05-08 05:22:47,980 INFO [main.py:798]
{rank 0/64} MD step = 166700 step time: 00:00:00.138010 Performance: 72.109 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:22:53,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166700 33340 160.29 -95.754 17568 -17664 -17664 -0.00045717 -0.00057146 0.00064766 2.9981e+05 2024-05-08 05:23:10,193 INFO [main.py:798]
{rank 0/64} MD step = 166800 step time: 00:00:00.146113 Performance: 72.113 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:23:17,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166800 33360 159.56 -226.83 17488 -17715 -17715 -0.00068575 -0.00054289 0.00038097 3e+05 2024-05-08 05:23:32,838 INFO [main.py:798]
{rank 0/64} MD step = 166900 step time: 00:00:00.160447 Performance: 72.115 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:23:39,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166900 33380 161.22 122.28 17670 -17547 -17547 -0.00055241 -0.00076195 0.00045717 3.0021e+05 2024-05-08 05:23:54,580 INFO [main.py:798]
{rank 0/64} MD step = 167000 step time: 00:00:00.154994 Performance: 72.119 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:24:03,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167000 33400 160.01 -170.26 17537 -17707 -17707 -0.00075242 -0.00059051 0.00049527 3.0034e+05 2024-05-08 05:24:19,060 INFO [main.py:798]
{rank 0/64} MD step = 167100 step time: 00:00:00.163701 Performance: 72.118 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:24:25,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167100 33420 159.16 -158.43 17444 -17603 -17603 -0.00060956 -0.00019525 0.00093339 3.0054e+05 2024-05-08 05:24:40,703 INFO [main.py:798]
{rank 0/64} MD step = 167200 step time: 00:00:00.159304 Performance: 72.122 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:24:50,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167200 33440 161.64 -165.38 17715 -17881 -17881 -0.00068575 -0.00068575 0.00053336 3.007e+05 2024-05-08 05:25:05,611 INFO [main.py:798]
{rank 0/64} MD step = 167300 step time: 00:00:00.161857 Performance: 72.121 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:25:12,081 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167300 33460 158.42 -258.53 17363 -17621 -17621 -0.00076195 -0.00045717 0.0010096 3.0087e+05 2024-05-08 05:25:27,331 INFO [main.py:798]
{rank 0/64} MD step = 167400 step time: 00:00:00.161932 Performance: 72.125 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:25:34,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167400 33480 160.57 96.258 17598 -17502 -17502 -0.00091434 -0.00083814 0.00091434 3.011e+05 2024-05-08 05:25:50,912 INFO [main.py:798]
{rank 0/64} MD step = 167500 step time: 00:00:00.157751 Performance: 72.125 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:25:59,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167500 33500 157.39 -561.72 17250 -17812 -17812 -0.0006667 -0.00068575 0.00045717 3.0126e+05 2024-05-08 05:26:13,922 INFO [main.py:798]
{rank 0/64} MD step = 167600 step time: 00:00:00.158688 Performance: 72.127 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:26:20,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167600 33520 159.23 3.3137 17452 -17448 -17448 -0.00048574 -0.00028573 0.0006667 3.0144e+05 2024-05-08 05:26:35,419 INFO [main.py:798]
{rank 0/64} MD step = 167700 step time: 00:00:00.151066 Performance: 72.131 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:26:42,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167700 33540 161.22 -44.683 17670 -17715 -17715 -0.00099053 -0.00057146 0.00072385 3.0161e+05 2024-05-08 05:26:57,025 INFO [main.py:798]
{rank 0/64} MD step = 167800 step time: 00:00:00.143303 Performance: 72.136 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:27:04,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167800 33560 162.05 58.041 17761 -17703 -17703 -0.00040002 -0.00038097 0.00079052 3.0181e+05 2024-05-08 05:27:20,711 INFO [main.py:798]
{rank 0/64} MD step = 167900 step time: 00:00:00.150544 Performance: 72.136 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:27:26,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167900 33580 159.26 -282.67 17455 -17737 -17737 -0.00072385 -0.00024763 0.00041907 3.0194e+05 2024-05-08 05:27:42,180 INFO [main.py:798]
{rank 0/64} MD step = 168000 step time: 00:00:00.150543 Performance: 72.141 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:27:49,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168000 33600 158.89 -249.33 17415 -17664 -17664 -0.00099053 -0.00081909 0.00069528 3.0216e+05 2024-05-08 05:28:04,930 INFO [main.py:798]
{rank 0/64} MD step = 168100 step time: 00:00:00.158131 Performance: 72.143 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:28:11,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168100 33620 159.06 -376.14 17433 -17809 -17809 -0.00086672 -0.00099053 0.00060956 3.0232e+05 2024-05-08 05:28:28,398 INFO [main.py:798]
{rank 0/64} MD step = 168200 step time: 00:00:00.144728 Performance: 72.144 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:28:34,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168200 33640 158.71 -283.96 17395 -17679 -17679 -0.00049527 -0.00057146 0.00049527 3.0251e+05 2024-05-08 05:28:51,448 INFO [main.py:798]
{rank 0/64} MD step = 168300 step time: 00:00:00.160740 Performance: 72.145 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:29:00,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168300 33660 159.93 -90.348 17528 -17619 -17619 -0.00083814 -0.00095243 0.00049527 3.0273e+05 2024-05-08 05:29:16,470 INFO [main.py:798]
{rank 0/64} MD step = 168400 step time: 00:00:00.178096 Performance: 72.143 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:29:25,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168400 33680 160.52 18.466 17593 -17574 -17574 -0.00091434 -0.00053336 0.00069528 3.029e+05 2024-05-08 05:29:42,371 INFO [main.py:798]
{rank 0/64} MD step = 168500 step time: 00:00:00.161639 Performance: 72.140 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:29:53,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168500 33700 158.86 -186.74 17412 -17598 -17598 -0.00057146 -0.00047622 0.00041907 3.0309e+05 2024-05-08 05:30:08,210 INFO [main.py:798]
{rank 0/64} MD step = 168600 step time: 00:00:00.155331 Performance: 72.136 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:30:16,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168600 33720 159.54 -281.42 17485 -17767 -17767 -0.00080005 -0.00032383 0.00091434 3.0323e+05 2024-05-08 05:30:32,323 INFO [main.py:798]
{rank 0/64} MD step = 168700 step time: 00:00:00.155239 Performance: 72.136 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:30:40,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168700 33740 161.26 -233.3 17675 -17908 -17908 -0.00080005 -0.00083814 0.00068575 3.034e+05 2024-05-08 05:30:55,709 INFO [main.py:798]
{rank 0/64} MD step = 168800 step time: 00:00:00.160221 Performance: 72.137 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:31:05,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168800 33760 160.68 -166.18 17611 -17777 -17777 -0.00087624 -0.00034288 0.00082862 3.0356e+05 2024-05-08 05:31:20,550 INFO [main.py:798]
{rank 0/64} MD step = 168900 step time: 00:00:00.143455 Performance: 72.136 ns/day 0.333 hours/ns 4.175 steps/s 2024-05-08 05:31:31,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 168900 33780 158.45 -413.95 17366 -17780 -17780 -0.00076195 -0.00076195 0.00064766 3.0373e+05 2024-05-08 05:31:46,939 INFO [main.py:798]
{rank 0/64} MD step = 169000 step time: 00:00:00.156576 Performance: 72.131 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:31:57,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169000 33800 160.74 -135.47 17617 -17753 -17753 -0.00060956 -0.00095243 0.000781 3.0393e+05 2024-05-08 05:32:12,423 INFO [main.py:798]
{rank 0/64} MD step = 169100 step time: 00:00:00.141302 Performance: 72.128 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:32:25,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169100 33820 161.01 -172.14 17647 -17819 -17819 -0.00080005 -0.00057146 0.00095243 3.0407e+05 2024-05-08 05:32:41,098 INFO [main.py:798]
{rank 0/64} MD step = 169200 step time: 00:00:00.152720 Performance: 72.120 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:32:50,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169200 33840 159.89 -276.28 17525 -17801 -17801 -0.00060956 -0.00080005 0.00060956 3.0429e+05 2024-05-08 05:33:05,769 INFO [main.py:798]
{rank 0/64} MD step = 169300 step time: 00:00:00.164412 Performance: 72.119 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:33:12,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169300 33860 164.04 227.25 17979 -17752 -17752 -0.00087624 -0.0007429 0.00064766 3.045e+05 2024-05-08 05:33:28,733 INFO [main.py:798]
{rank 0/64} MD step = 169400 step time: 00:00:00.159677 Performance: 72.121 ns/day 0.333 hours/ns 4.174 steps/s 2024-05-08 05:33:36,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169400 33880 158.19 -443.08 17337 -17781 -17781 -0.00053336 -0.0007048 0.00062861 3.0466e+05 2024-05-08 05:33:55,291 INFO [main.py:798]
{rank 0/64} MD step = 169500 step time: 00:00:00.160638 Performance: 72.116 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:34:03,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169500 33900 162.19 -62.491 17776 -17839 -17839 -0.00097148 -0.00083814 0.00034288 3.0482e+05 2024-05-08 05:34:18,320 INFO [main.py:798]
{rank 0/64} MD step = 169600 step time: 00:00:00.158568 Performance: 72.118 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:34:27,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169600 33920 158.52 -446.65 17374 -17821 -17821 -0.00062861 -0.00091434 0.00099053 3.0502e+05 2024-05-08 05:34:42,204 INFO [main.py:798]
{rank 0/64} MD step = 169700 step time: 00:00:00.144414 Performance: 72.118 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:34:53,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169700 33940 157.81 -503.94 17297 -17800 -17800 -0.000781 -0.00026668 0.00076195 3.0521e+05 2024-05-08 05:35:09,096 INFO [main.py:798]
{rank 0/64} MD step = 169800 step time: 00:00:00.151549 Performance: 72.113 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:35:16,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169800 33960 158.94 -516.77 17420 -17937 -17937 -0.00095243 -0.00068575 0.0007048 3.0536e+05 2024-05-08 05:35:32,239 INFO [main.py:798]
{rank 0/64} MD step = 169900 step time: 00:00:00.161657 Performance: 72.114 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:35:39,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169900 33980 160.44 -71.268 17585 -17656 -17656 -0.00053336 -0.00053336 0.00053336 3.0561e+05 2024-05-08 05:35:56,166 INFO [main.py:798]
{rank 0/64} MD step = 170000 step time: 00:00:00.170529 Performance: 72.114 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:36:03,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170000 34000 159.78 -115.45 17512 -17628 -17628 -0.00049527 -0.00040955 0.00045717 3.0575e+05 2024-05-08 05:36:18,818 INFO [main.py:798]
{rank 0/64} MD step = 170100 step time: 00:00:00.159964 Performance: 72.116 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:36:27,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170100 34020 161.16 -15.967 17663 -17679 -17679 -0.00026668 -0.00059051 0.00057146 3.0592e+05 2024-05-08 05:36:42,735 INFO [main.py:798]
{rank 0/64} MD step = 170200 step time: 00:00:00.154703 Performance: 72.116 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:36:58,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170200 34040 160.22 -32.708 17561 -17593 -17593 -0.00034288 -0.00055241 0.00064766 3.0609e+05 2024-05-08 05:37:13,052 INFO [main.py:798]
{rank 0/64} MD step = 170300 step time: 00:00:00.143950 Performance: 72.105 ns/day 0.333 hours/ns 4.173 steps/s 2024-05-08 05:37:26,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170300 34060 164.86 371.32 18069 -17697 -17697 -0.00045717 -0.00034288 0.00045717 3.0629e+05 2024-05-08 05:37:41,726 INFO [main.py:798]
{rank 0/64} MD step = 170400 step time: 00:00:00.155202 Performance: 72.097 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-08 05:37:50,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170400 34080 161.05 30.062 17652 -17622 -17622 -0.00090481 -0.0006667 0.00072385 3.064e+05 2024-05-08 05:38:04,887 INFO [main.py:798]
{rank 0/64} MD step = 170500 step time: 00:00:00.153291 Performance: 72.098 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-08 05:38:12,529 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170500 34100 159.18 -384.99 17447 -17832 -17832 -0.00053336 -0.00057146 0.0003905 3.0659e+05 2024-05-08 05:38:27,645 INFO [main.py:798]
{rank 0/64} MD step = 170600 step time: 00:00:00.151489 Performance: 72.101 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-08 05:38:38,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170600 34120 162.29 144.91 17788 -17643 -17643 -0.00087624 -0.00055241 0.00028573 3.0679e+05 2024-05-08 05:38:53,775 INFO [main.py:798]
{rank 0/64} MD step = 170700 step time: 00:00:00.156341 Performance: 72.097 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-08 05:39:03,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170700 34140 162.13 -11.724 17770 -17781 -17781 -0.00047622 -0.00053336 0.00064766 3.0695e+05 2024-05-08 05:39:19,295 INFO [main.py:798]
{rank 0/64} MD step = 170800 step time: 00:00:00.158747 Performance: 72.094 ns/day 0.333 hours/ns 4.172 steps/s 2024-05-08 05:39:41,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170800 34160 158.87 -373.82 17412 -17786 -17786 -0.00088576 -0.00062861 0.00072385 3.0715e+05 2024-05-08 05:39:56,839 INFO [main.py:798]
{rank 0/64} MD step = 170900 step time: 00:00:00.220111 Performance: 72.070 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-08 05:40:06,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170900 34180 159.51 -293 17482 -17775 -17775 -0.00077147 -0.00089529 0.00056194 3.0735e+05 2024-05-08 05:40:22,862 INFO [main.py:798]
{rank 0/64} MD step = 171000 step time: 00:00:00.149562 Performance: 72.066 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-08 05:40:29,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171000 34200 158.48 -211.35 17370 -17581 -17581 -0.00083814 -0.00057146 0.00060956 3.0753e+05 2024-05-08 05:40:45,737 INFO [main.py:798]
{rank 0/64} MD step = 171100 step time: 00:00:00.148808 Performance: 72.068 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-08 05:40:51,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171100 34220 161.59 -81.599 17711 -17793 -17793 -0.00064766 -0.00076195 0.00079052 3.0769e+05 2024-05-08 05:41:07,673 INFO [main.py:798]
{rank 0/64} MD step = 171200 step time: 00:00:00.154138 Performance: 72.072 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-08 05:41:18,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171200 34240 160.11 -200.86 17548 -17749 -17749 -0.00027621 -0.00045717 0.00038097 3.0787e+05 2024-05-08 05:41:33,552 INFO [main.py:798]
{rank 0/64} MD step = 171300 step time: 00:00:00.138108 Performance: 72.069 ns/day 0.333 hours/ns 4.171 steps/s 2024-05-08 05:41:49,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171300 34260 158.48 -303.84 17370 -17674 -17674 -0.00047622 -0.00064766 0.0010667 3.0809e+05 2024-05-08 05:42:04,859 INFO [main.py:798]
{rank 0/64} MD step = 171400 step time: 00:00:00.145302 Performance: 72.056 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-08 05:42:17,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171400 34280 159.89 -69.615 17524 -17593 -17593 -0.00068575 -0.000781 0.00091434 3.0824e+05 2024-05-08 05:42:33,045 INFO [main.py:798]
{rank 0/64} MD step = 171500 step time: 00:00:00.149971 Performance: 72.048 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:42:41,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171500 34300 160.02 -231.18 17539 -17770 -17770 -0.00057146 -0.00047622 0.00060956 3.0843e+05 2024-05-08 05:42:56,983 INFO [main.py:798]
{rank 0/64} MD step = 171600 step time: 00:00:00.138650 Performance: 72.049 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:43:05,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171600 34320 158.66 -281.02 17390 -17671 -17671 -0.00089529 -0.00083814 0.00041907 3.0858e+05 2024-05-08 05:43:20,052 INFO [main.py:798]
{rank 0/64} MD step = 171700 step time: 00:00:00.157609 Performance: 72.050 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-08 05:43:27,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171700 34340 161.97 400.33 17752 -17352 -17352 -0.00062861 -0.00080481 0.00051431 3.0881e+05 2024-05-08 05:43:42,911 INFO [main.py:798]
{rank 0/64} MD step = 171800 step time: 00:00:00.135207 Performance: 72.052 ns/day 0.333 hours/ns 4.170 steps/s 2024-05-08 05:43:56,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171800 34360 160.51 -100.75 17592 -17693 -17693 -0.00077147 -0.00087624 0.00053336 3.0893e+05 2024-05-08 05:44:11,963 INFO [main.py:798]
{rank 0/64} MD step = 171900 step time: 00:00:00.158120 Performance: 72.043 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:44:20,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171900 34380 158.73 -317.7 17397 -17715 -17715 -0.00068575 -0.00038097 0.00076195 3.0914e+05 2024-05-08 05:44:35,333 INFO [main.py:798]
{rank 0/64} MD step = 172000 step time: 00:00:00.136763 Performance: 72.044 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:44:42,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172000 34400 160.16 -487.4 17554 -18042 -18042 -0.00068575 -0.00036193 0.00053336 3.0934e+05 2024-05-08 05:44:58,200 INFO [main.py:798]
{rank 0/64} MD step = 172100 step time: 00:00:00.156377 Performance: 72.046 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:45:05,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172100 34420 159.92 -323.61 17527 -17851 -17851 -0.00083814 -0.00087624 0.00053336 3.0956e+05 2024-05-08 05:45:21,144 INFO [main.py:798]
{rank 0/64} MD step = 172200 step time: 00:00:00.142462 Performance: 72.048 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:45:31,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172200 34440 158.98 -163.52 17425 -17588 -17588 -0.00082862 -0.0011048 0.00093339 3.0974e+05 2024-05-08 05:45:47,093 INFO [main.py:798]
{rank 0/64} MD step = 172300 step time: 00:00:00.145288 Performance: 72.045 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:45:53,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172300 34460 161.66 24.91 17718 -17693 -17693 -0.00068575 -0.00087624 0.00081909 3.0993e+05 2024-05-08 05:46:09,464 INFO [main.py:798]
{rank 0/64} MD step = 172400 step time: 00:00:00.140657 Performance: 72.047 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:46:20,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172400 34480 159.86 -317.15 17521 -17838 -17838 -0.00076195 -0.00053336 0.00036193 3.1007e+05 2024-05-08 05:46:36,005 INFO [main.py:798]
{rank 0/64} MD step = 172500 step time: 00:00:00.144227 Performance: 72.043 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:46:45,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172500 34500 159.61 -92.895 17493 -17586 -17586 -0.00082862 -0.0007048 0.00062861 3.103e+05 2024-05-08 05:47:01,792 INFO [main.py:798]
{rank 0/64} MD step = 172600 step time: 00:00:00.150804 Performance: 72.040 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:47:10,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172600 34520 160.34 -62.679 17573 -17636 -17636 -0.00064766 -0.0007048 0.00095243 3.1049e+05 2024-05-08 05:47:26,014 INFO [main.py:798]
{rank 0/64} MD step = 172700 step time: 00:00:00.140107 Performance: 72.039 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:47:34,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172700 34540 160.07 -74.809 17544 -17619 -17619 -0.00060956 -0.00041907 0.00083814 3.1072e+05 2024-05-08 05:47:49,895 INFO [main.py:798]
{rank 0/64} MD step = 172800 step time: 00:00:00.152597 Performance: 72.040 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:48:01,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172800 34560 159.11 -349.16 17439 -17788 -17788 -0.00082862 -0.00083814 0.00053336 3.1086e+05 2024-05-08 05:48:15,661 INFO [main.py:798]
{rank 0/64} MD step = 172900 step time: 00:00:00.144986 Performance: 72.037 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:48:24,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172900 34580 159.76 -280.26 17510 -17790 -17790 -0.0011048 -0.0007048 0.00068575 3.1105e+05 2024-05-08 05:48:40,393 INFO [main.py:798]
{rank 0/64} MD step = 173000 step time: 00:00:00.150573 Performance: 72.035 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:48:49,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173000 34600 158.77 -139.53 17401 -17541 -17541 -0.00076195 -0.00081909 0.00049527 3.1127e+05 2024-05-08 05:49:04,852 INFO [main.py:798]
{rank 0/64} MD step = 173100 step time: 00:00:00.159516 Performance: 72.034 ns/day 0.333 hours/ns 4.169 steps/s 2024-05-08 05:49:17,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173100 34620 158.06 -183.14 17324 -17507 -17507 -0.00026668 -0.00053336 0.00028573 3.1143e+05 2024-05-08 05:49:32,631 INFO [main.py:798]
{rank 0/64} MD step = 173200 step time: 00:00:00.160220 Performance: 72.028 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-08 05:49:41,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173200 34640 159.35 -57.421 17465 -17523 -17523 -0.00087624 -0.00053336 0.00055241 3.116e+05 2024-05-08 05:49:57,215 INFO [main.py:798]
{rank 0/64} MD step = 173300 step time: 00:00:00.156419 Performance: 72.027 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-08 05:50:05,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173300 34660 161.53 238.31 17704 -17465 -17465 -0.00087624 -0.00060956 0.00084767 3.118e+05 2024-05-08 05:50:22,080 INFO [main.py:798]
{rank 0/64} MD step = 173400 step time: 00:00:00.165541 Performance: 72.025 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-08 05:50:31,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173400 34680 160.85 53.325 17630 -17576 -17576 -0.00051431 -0.00051431 0.00072385 3.1192e+05 2024-05-08 05:50:49,047 INFO [main.py:798]
{rank 0/64} MD step = 173500 step time: 00:00:00.168015 Performance: 72.020 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-08 05:50:58,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173500 34700 160.83 -73.057 17627 -17700 -17700 -0.0004286 -0.00063813 0.00041907 3.1209e+05 2024-05-08 05:51:14,875 INFO [main.py:798]
{rank 0/64} MD step = 173600 step time: 00:00:00.163071 Performance: 72.017 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-08 05:51:24,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173600 34720 161.55 -147.38 17706 -17854 -17854 -0.00068575 -0.00045717 0.00032383 3.1225e+05 2024-05-08 05:51:40,250 INFO [main.py:798]
{rank 0/64} MD step = 173700 step time: 00:00:00.156076 Performance: 72.015 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-08 05:51:47,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173700 34740 161.03 -160.08 17649 -17809 -17809 -0.00052384 -0.00095243 0.00067623 3.1243e+05 2024-05-08 05:52:03,649 INFO [main.py:798]
{rank 0/64} MD step = 173800 step time: 00:00:00.149968 Performance: 72.016 ns/day 0.333 hours/ns 4.168 steps/s 2024-05-08 05:52:13,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173800 34760 161.14 10.868 17661 -17650 -17650 -0.00041907 -0.00068575 0.00060956 3.126e+05 2024-05-08 05:52:28,501 INFO [main.py:798]
{rank 0/64} MD step = 173900 step time: 00:00:00.140030 Performance: 72.014 ns/day 0.333 hours/ns 4.167 steps/s 2024-05-08 05:52:36,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173900 34780 160.18 -333.89 17556 -17890 -17890 -0.00053336 -0.000781 0.00091434 3.1278e+05 2024-05-08 05:52:52,604 INFO [main.py:798]
{rank 0/64} MD step = 174000 step time: 00:00:00.147536 Performance: 72.014 ns/day 0.333 hours/ns 4.167 steps/s 2024-05-08 05:53:07,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174000 34800 160.6 -160.12 17602 -17762 -17762 -0.0003143 -0.00062861 0.00091434 3.1297e+05 2024-05-08 05:53:22,445 INFO [main.py:798]
{rank 0/64} MD step = 174100 step time: 00:00:00.164631 Performance: 72.004 ns/day 0.333 hours/ns 4.167 steps/s 2024-05-08 05:53:34,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174100 34820 159.89 -232.11 17524 -17756 -17756 -0.00061908 -0.00095243 0.00080005 3.1317e+05 2024-05-08 05:53:49,159 INFO [main.py:798]
{rank 0/64} MD step = 174200 step time: 00:00:00.163511 Performance: 71.999 ns/day 0.333 hours/ns 4.167 steps/s 2024-05-08 05:53:59,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174200 34840 160.87 -171.48 17632 -17804 -17804 -0.00024763 -0.00057146 0.00038097 3.133e+05 2024-05-08 05:54:15,184 INFO [main.py:798]
{rank 0/64} MD step = 174300 step time: 00:00:00.163764 Performance: 71.996 ns/day 0.333 hours/ns 4.166 steps/s 2024-05-08 05:54:24,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174300 34860 159.19 -309.24 17447 -17757 -17757 -0.00045717 -0.00049527 0.00053336 3.1352e+05 2024-05-08 05:54:40,593 INFO [main.py:798]
{rank 0/64} MD step = 174400 step time: 00:00:00.162917 Performance: 71.993 ns/day 0.333 hours/ns 4.166 steps/s 2024-05-08 05:54:51,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174400 34880 160.92 -107.89 17637 -17745 -17745 -0.00032383 -0.00052384 0.00045717 3.1369e+05 2024-05-08 05:55:07,165 INFO [main.py:798]
{rank 0/64} MD step = 174500 step time: 00:00:00.160038 Performance: 71.989 ns/day 0.333 hours/ns 4.166 steps/s 2024-05-08 05:55:17,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174500 34900 162.06 144.6 17762 -17617 -17617 -0.00053336 -0.00083814 0.00046669 3.1388e+05 2024-05-08 05:55:32,910 INFO [main.py:798]
{rank 0/64} MD step = 174600 step time: 00:00:00.146729 Performance: 71.986 ns/day 0.333 hours/ns 4.166 steps/s 2024-05-08 05:55:46,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174600 34920 157.22 -464 17231 -17695 -17695 -0.00068575 -0.00049527 0.00053336 3.1406e+05 2024-05-08 05:56:01,600 INFO [main.py:798]
{rank 0/64} MD step = 174700 step time: 00:00:00.153380 Performance: 71.978 ns/day 0.333 hours/ns 4.165 steps/s 2024-05-08 05:56:10,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174700 34940 162.42 -64.92 17801 -17866 -17866 -0.00095243 -0.00053336 0.0006048 3.1427e+05 2024-05-08 05:56:25,886 INFO [main.py:798]
{rank 0/64} MD step = 174800 step time: 00:00:00.136923 Performance: 71.977 ns/day 0.333 hours/ns 4.165 steps/s 2024-05-08 05:56:33,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174800 34960 160.4 -187.23 17580 -17767 -17767 -0.00099053 -0.00023811 0.00068575 3.1442e+05 2024-05-08 05:56:48,930 INFO [main.py:798]
{rank 0/64} MD step = 174900 step time: 00:00:00.163779 Performance: 71.979 ns/day 0.333 hours/ns 4.165 steps/s 2024-05-08 05:56:58,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174900 34980 158.68 -274.11 17392 -17666 -17666 -0.00053336 -0.00083814 0.00089529 3.1459e+05 2024-05-08 05:57:14,181 INFO [main.py:798]
{rank 0/64} MD step = 175000 step time: 00:00:00.158230 Performance: 71.977 ns/day 0.333 hours/ns 4.165 steps/s 2024-05-08 05:57:26,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175000 35000 159.17 -253.49 17445 -17699 -17699 -0.00076195 -0.00060956 0.0007048 3.1479e+05 2024-05-08 05:57:42,006 INFO [main.py:798]
{rank 0/64} MD step = 175100 step time: 00:00:00.147368 Performance: 71.970 ns/day 0.333 hours/ns 4.165 steps/s 2024-05-08 05:57:56,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175100 35020 159.15 -309.91 17443 -17753 -17753 -0.00064766 -0.00076195 0.0004286 3.1498e+05 2024-05-08 05:58:12,319 INFO [main.py:798]
{rank 0/64} MD step = 175200 step time: 00:00:00.142100 Performance: 71.960 ns/day 0.334 hours/ns 4.164 steps/s 2024-05-08 05:58:30,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175200 35040 159.8 -109.71 17514 -17624 -17624 -0.0010667 -0.00065718 0.00032383 3.1517e+05 2024-05-08 05:58:45,848 INFO [main.py:798]
{rank 0/64} MD step = 175300 step time: 00:00:00.155133 Performance: 71.943 ns/day 0.334 hours/ns 4.163 steps/s 2024-05-08 05:58:57,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175300 35060 161.34 -140.59 17683 -17824 -17824 -0.00057146 -0.00069528 0.00099053 3.1535e+05 2024-05-08 05:59:13,389 INFO [main.py:798]
{rank 0/64} MD step = 175400 step time: 00:00:00.156833 Performance: 71.937 ns/day 0.334 hours/ns 4.163 steps/s 2024-05-08 05:59:25,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175400 35080 161.45 -40.304 17695 -17736 -17736 -0.00028573 -0.00053336 0.00060956 3.1556e+05 2024-05-08 05:59:41,023 INFO [main.py:798]
{rank 0/64} MD step = 175500 step time: 00:00:00.157986 Performance: 71.931 ns/day 0.334 hours/ns 4.163 steps/s 2024-05-08 05:59:50,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175500 35100 160.24 -254.65 17563 -17817 -17817 -0.00083814 -0.00083814 0.00053336 3.1576e+05 2024-05-08 06:00:06,097 INFO [main.py:798]
{rank 0/64} MD step = 175600 step time: 00:00:00.166033 Performance: 71.929 ns/day 0.334 hours/ns 4.163 steps/s 2024-05-08 06:00:13,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175600 35120 157.91 -324.75 17307 -17631 -17631 -0.00060956 -0.00053336 0.00064766 3.1593e+05 2024-05-08 06:00:29,330 INFO [main.py:798]
{rank 0/64} MD step = 175700 step time: 00:00:00.154254 Performance: 71.931 ns/day 0.334 hours/ns 4.163 steps/s 2024-05-08 06:00:39,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175700 35140 160.48 -283.28 17589 -17872 -17872 -0.00053336 -0.00041907 0.0006667 3.1608e+05 2024-05-08 06:00:54,958 INFO [main.py:798]
{rank 0/64} MD step = 175800 step time: 00:00:00.161404 Performance: 71.928 ns/day 0.334 hours/ns 4.162 steps/s 2024-05-08 06:01:14,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175800 35160 161.13 -18.463 17660 -17678 -17678 -0.00011429 -0.00072385 0.0010286 3.1624e+05 2024-05-08 06:01:29,312 INFO [main.py:798]
{rank 0/64} MD step = 175900 step time: 00:00:00.159274 Performance: 71.910 ns/day 0.334 hours/ns 4.161 steps/s 2024-05-08 06:01:48,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175900 35180 160.13 -178.84 17550 -17729 -17729 -0.00051431 -0.00060956 0.00051431 3.1645e+05 2024-05-08 06:02:03,541 INFO [main.py:798]
{rank 0/64} MD step = 176000 step time: 00:00:00.158433 Performance: 71.893 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 06:02:21,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176000 35200 160.78 -169.29 17622 -17791 -17791 -0.00071909 -0.00049527 0.00059051 3.1657e+05 2024-05-08 06:02:35,368 INFO [main.py:798]
{rank 0/64} MD step = 176100 step time: 00:00:00.137941 Performance: 71.880 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 06:02:53,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176100 35220 161.16 -7.7471 17663 -17671 -17671 -0.00085719 -0.00060956 0.00041907 3.1681e+05 2024-05-08 06:03:08,660 INFO [main.py:798]
{rank 0/64} MD step = 176200 step time: 00:00:00.140071 Performance: 71.864 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-08 06:03:18,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176200 35240 163.2 49.879 17887 -17837 -17837 -0.00019049 -0.00051431 0.00034288 3.1699e+05 2024-05-08 06:03:34,178 INFO [main.py:798]
{rank 0/64} MD step = 176300 step time: 00:00:00.145987 Performance: 71.862 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-08 06:03:43,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176300 35260 160.55 -41.739 17596 -17638 -17638 -0.00075242 -0.00072385 0.00045717 3.1717e+05 2024-05-08 06:03:58,900 INFO [main.py:798]
{rank 0/64} MD step = 176400 step time: 00:00:00.152081 Performance: 71.861 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-08 06:04:09,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176400 35280 157.22 -495.48 17231 -17727 -17727 -0.00059051 -0.00055241 0.0003524 3.1735e+05 2024-05-08 06:04:24,524 INFO [main.py:798]
{rank 0/64} MD step = 176500 step time: 00:00:00.135456 Performance: 71.858 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 06:04:36,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176500 35300 159.67 -291.08 17500 -17791 -17791 -0.00087624 -0.00075242 0.00038097 3.1752e+05 2024-05-08 06:04:51,651 INFO [main.py:798]
{rank 0/64} MD step = 176600 step time: 00:00:00.142077 Performance: 71.853 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 06:05:00,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176600 35320 159.84 -417.76 17519 -17936 -17936 -0.00062861 -0.00072385 0.00045717 3.1766e+05 2024-05-08 06:05:16,612 INFO [main.py:798]
{rank 0/64} MD step = 176700 step time: 00:00:00.142340 Performance: 71.851 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 06:05:25,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176700 35340 160.76 27.703 17619 -17591 -17591 -0.00049527 -0.00062861 0.00049527 3.1791e+05 2024-05-08 06:05:41,316 INFO [main.py:798]
{rank 0/64} MD step = 176800 step time: 00:00:00.151823 Performance: 71.850 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 06:05:51,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176800 35360 157.87 -444.07 17303 -17747 -17747 -0.00068575 -0.00068575 0.00060003 3.1807e+05 2024-05-08 06:06:08,811 INFO [main.py:798]
{rank 0/64} MD step = 176900 step time: 00:00:00.164904 Performance: 71.844 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 06:06:17,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 176900 35380 159.86 -249.52 17521 -17771 -17771 -0.00062861 -0.00045717 0.00083814 3.1825e+05 2024-05-08 06:06:32,195 INFO [main.py:798]
{rank 0/64} MD step = 177000 step time: 00:00:00.155732 Performance: 71.845 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 06:06:40,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177000 35400 158.53 -482.36 17376 -17858 -17858 -0.00020954 -0.001162 0.00087624 3.1843e+05 2024-05-08 06:06:55,991 INFO [main.py:798]
{rank 0/64} MD step = 177100 step time: 00:00:00.150758 Performance: 71.846 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 06:07:04,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177100 35420 159.72 -321.5 17505 -17827 -17827 -0.00068575 -0.00068575 0.00015239 3.1863e+05 2024-05-08 06:07:21,576 INFO [main.py:798]
{rank 0/64} MD step = 177200 step time: 00:00:00.160825 Performance: 71.843 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 06:07:30,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177200 35440 157.44 -352.96 17256 -17609 -17609 -0.00080005 -0.00060956 0.00024763 3.1882e+05 2024-05-08 06:07:47,071 INFO [main.py:798]
{rank 0/64} MD step = 177300 step time: 00:00:00.159146 Performance: 71.841 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 06:07:54,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177300 35460 156.96 -506.44 17203 -17709 -17709 -0.00053336 -0.00068575 0.00080005 3.1899e+05 2024-05-08 06:08:10,507 INFO [main.py:798]
{rank 0/64} MD step = 177400 step time: 00:00:00.158742 Performance: 71.842 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 06:08:21,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177400 35480 159.28 -330.58 17457 -17788 -17788 -0.00060956 -0.00093339 0.00032383 3.1919e+05 2024-05-08 06:08:38,208 INFO [main.py:798]
{rank 0/64} MD step = 177500 step time: 00:00:00.162960 Performance: 71.836 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 06:08:49,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177500 35500 161.7 120.4 17722 -17602 -17602 -0.0010667 -0.0006667 0.0003905 3.1937e+05 2024-05-08 06:09:04,071 INFO [main.py:798]
{rank 0/64} MD step = 177600 step time: 00:00:00.158463 Performance: 71.833 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 06:09:13,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177600 35520 159.83 -127.95 17518 -17646 -17646 -0.00091434 -0.00069528 0.0007048 3.1955e+05 2024-05-08 06:09:29,470 INFO [main.py:798]
{rank 0/64} MD step = 177700 step time: 00:00:00.163819 Performance: 71.830 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 06:09:38,089 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177700 35540 161.55 49.031 17706 -17657 -17657 -0.00080005 -0.00038097 0.00034288 3.1972e+05 2024-05-08 06:09:53,237 INFO [main.py:798]
{rank 0/64} MD step = 177800 step time: 00:00:00.155432 Performance: 71.831 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 06:10:04,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177800 35560 158.44 -408 17365 -17773 -17773 -0.00051431 -0.00084767 0.00064766 3.1991e+05 2024-05-08 06:10:20,425 INFO [main.py:798]
{rank 0/64} MD step = 177900 step time: 00:00:00.150411 Performance: 71.826 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 06:10:29,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 177900 35580 160.6 14.252 17602 -17588 -17588 -0.00076195 -0.00053336 0.00061908 3.2009e+05 2024-05-08 06:10:44,972 INFO [main.py:798]
{rank 0/64} MD step = 178000 step time: 00:00:00.148003 Performance: 71.825 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 06:10:51,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178000 35600 156.82 -512.77 17188 -17701 -17701 -0.00076195 -0.00047622 0.00045717 3.2032e+05 2024-05-08 06:11:07,013 INFO [main.py:798]
{rank 0/64} MD step = 178100 step time: 00:00:00.160368 Performance: 71.828 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 06:11:14,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178100 35620 159.2 -110.94 17449 -17560 -17560 -0.00045717 -0.00041907 0.00045717 3.2051e+05 2024-05-08 06:11:30,193 INFO [main.py:798]
{rank 0/64} MD step = 178200 step time: 00:00:00.157332 Performance: 71.830 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 06:11:40,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178200 35640 157.83 -415.46 17298 -17713 -17713 -0.00056194 -0.00060956 0.00064766 3.2069e+05 2024-05-08 06:11:56,293 INFO [main.py:798]
{rank 0/64} MD step = 178300 step time: 00:00:00.180757 Performance: 71.826 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 06:12:12,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178300 35660 159.21 -259.76 17450 -17709 -17709 -0.00087624 -0.00044764 0.00056194 3.209e+05 2024-05-08 06:12:28,101 INFO [main.py:798]
{rank 0/64} MD step = 178400 step time: 00:00:00.147635 Performance: 71.813 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-08 06:12:43,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178400 35680 158.85 -328.59 17410 -17739 -17739 -0.00069528 -0.00081909 0.00064766 3.2109e+05 2024-05-08 06:12:59,460 INFO [main.py:798]
{rank 0/64} MD step = 178500 step time: 00:00:00.154174 Performance: 71.801 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:13:11,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178500 35700 161.26 -102.66 17675 -17777 -17777 -0.00047622 -0.00064766 0.00099053 3.2125e+05 2024-05-08 06:13:27,291 INFO [main.py:798]
{rank 0/64} MD step = 178600 step time: 00:00:00.160642 Performance: 71.795 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:13:33,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178600 35720 158.77 -492.76 17401 -17894 -17894 -0.0007429 -0.0010286 0.00020954 3.214e+05 2024-05-08 06:13:48,794 INFO [main.py:798]
{rank 0/64} MD step = 178700 step time: 00:00:00.160629 Performance: 71.799 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:13:57,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178700 35740 159.92 -173.11 17528 -17701 -17701 -0.00083814 -0.00045717 0.00030478 3.2159e+05 2024-05-08 06:14:12,660 INFO [main.py:798]
{rank 0/64} MD step = 178800 step time: 00:00:00.143233 Performance: 71.799 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:14:24,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178800 35760 162.5 203.24 17811 -17607 -17607 -0.00068575 -0.00060956 0.00057146 3.2175e+05 2024-05-08 06:14:40,201 INFO [main.py:798]
{rank 0/64} MD step = 178900 step time: 00:00:00.138199 Performance: 71.794 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:14:50,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178900 35780 160.63 -35.818 17606 -17642 -17642 -0.00099053 -0.00072385 0.00026668 3.2197e+05 2024-05-08 06:15:05,625 INFO [main.py:798]
{rank 0/64} MD step = 179000 step time: 00:00:00.161399 Performance: 71.791 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:15:12,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179000 35800 159.7 -237.82 17503 -17741 -17741 -0.00051431 -0.0007429 0.00091434 3.2214e+05 2024-05-08 06:15:28,193 INFO [main.py:798]
{rank 0/64} MD step = 179100 step time: 00:00:00.154603 Performance: 71.794 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:15:33,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179100 35820 160.78 -319.32 17622 -17941 -17941 -0.00064766 -0.00053336 0.00034288 3.2228e+05 2024-05-08 06:15:49,512 INFO [main.py:798]
{rank 0/64} MD step = 179200 step time: 00:00:00.159611 Performance: 71.798 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:15:56,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179200 35840 162 148.41 17755 -17607 -17607 -0.00076195 -0.00072385 0.00060956 3.225e+05 2024-05-08 06:16:13,120 INFO [main.py:798]
{rank 0/64} MD step = 179300 step time: 00:00:00.166695 Performance: 71.799 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:16:22,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179300 35860 156.77 -434.23 17182 -17616 -17616 -0.0010286 -0.00020954 0.00041907 3.2264e+05 2024-05-08 06:16:37,920 INFO [main.py:798]
{rank 0/64} MD step = 179400 step time: 00:00:00.163876 Performance: 71.798 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:16:47,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179400 35880 160.92 20.092 17637 -17617 -17617 -0.00076195 -0.00068575 0.00045717 3.2286e+05 2024-05-08 06:17:03,154 INFO [main.py:798]
{rank 0/64} MD step = 179500 step time: 00:00:00.165012 Performance: 71.796 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:17:12,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179500 35900 160.92 -161.35 17637 -17799 -17799 -0.00080005 -0.00028573 0.00085719 3.2303e+05 2024-05-08 06:17:28,270 INFO [main.py:798]
{rank 0/64} MD step = 179600 step time: 00:00:00.150305 Performance: 71.794 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:17:36,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179600 35920 160.23 -117.91 17562 -17679 -17679 -0.00057146 -0.00049527 0.00049527 3.2321e+05 2024-05-08 06:17:52,127 INFO [main.py:798]
{rank 0/64} MD step = 179700 step time: 00:00:00.151805 Performance: 71.795 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:18:03,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179700 35940 159.17 -379.76 17445 -17825 -17825 -0.00053336 -0.00049527 0.0003524 3.2336e+05 2024-05-08 06:18:18,086 INFO [main.py:798]
{rank 0/64} MD step = 179800 step time: 00:00:00.147736 Performance: 71.791 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:18:25,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179800 35960 161.67 43.954 17720 -17676 -17676 -0.00049527 -0.00053336 0.00091434 3.2351e+05 2024-05-08 06:18:40,686 INFO [main.py:798]
{rank 0/64} MD step = 179900 step time: 00:00:00.150355 Performance: 71.794 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:18:48,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 179900 35980 162.44 65.804 17803 -17737 -17737 -0.00049527 -0.00057146 0.00060956 3.2372e+05 2024-05-08 06:19:07,087 INFO [main.py:798]
{rank 0/64} MD step = 180000 step time: 00:00:00.143392 Performance: 71.790 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:19:17,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180000 36000 159.74 -193 17508 -17701 -17701 -0.000781 -0.0007048 0.00045717 3.2386e+05 2024-05-08 06:19:33,331 INFO [main.py:798]
{rank 0/64} MD step = 180100 step time: 00:00:00.156648 Performance: 71.786 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:19:41,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180100 36020 158.38 -513.69 17358 -17872 -17872 -0.00072385 -0.00072385 0.00083814 3.2402e+05 2024-05-08 06:19:57,200 INFO [main.py:798]
{rank 0/64} MD step = 180200 step time: 00:00:00.156980 Performance: 71.787 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:20:04,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180200 36040 162 83.745 17755 -17671 -17671 -0.00085719 -0.00060956 0.00068575 3.2421e+05 2024-05-08 06:20:19,044 INFO [main.py:798]
{rank 0/64} MD step = 180300 step time: 00:00:00.159332 Performance: 71.790 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:20:27,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180300 36060 160.43 -243.79 17583 -17827 -17827 -0.00072385 -0.00083814 0.00091434 3.2437e+05 2024-05-08 06:20:43,362 INFO [main.py:798]
{rank 0/64} MD step = 180400 step time: 00:00:00.157116 Performance: 71.790 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 06:20:52,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180400 36080 161.98 -99.616 17753 -17853 -17853 -0.0009191 -0.00076195 0.00045717 3.2454e+05 2024-05-08 06:21:08,133 INFO [main.py:798]
{rank 0/64} MD step = 180500 step time: 00:00:00.159168 Performance: 71.789 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:21:19,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180500 36100 155.96 -710.18 17093 -17803 -17803 -0.00022858 -0.00060956 -0.00026668 3.2471e+05 2024-05-08 06:21:35,099 INFO [main.py:798]
{rank 0/64} MD step = 180600 step time: 00:00:00.156092 Performance: 71.784 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:21:44,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180600 36120 159.23 -249.83 17452 -17702 -17702 -0.0007429 -0.00095243 0.00045717 3.2496e+05 2024-05-08 06:22:01,144 INFO [main.py:798]
{rank 0/64} MD step = 180700 step time: 00:00:00.157895 Performance: 71.781 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:22:08,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180700 36140 160 -441.55 17537 -17978 -17978 -0.00045717 -0.00068575 0.00060956 3.251e+05 2024-05-08 06:22:24,177 INFO [main.py:798]
{rank 0/64} MD step = 180800 step time: 00:00:00.147087 Performance: 71.783 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:22:31,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180800 36160 162.65 169.92 17826 -17656 -17656 -0.00060956 -0.00064766 0.00095243 3.2526e+05 2024-05-08 06:22:48,417 INFO [main.py:798]
{rank 0/64} MD step = 180900 step time: 00:00:00.143885 Performance: 71.782 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:22:54,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180900 36180 161.76 29.843 17729 -17699 -17699 -0.00057146 -0.00077147 0.00057146 3.2549e+05 2024-05-08 06:23:12,860 INFO [main.py:798]
{rank 0/64} MD step = 181000 step time: 00:00:00.156654 Performance: 71.782 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:23:22,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181000 36200 161.22 -36.335 17669 -17706 -17706 -0.00064766 -0.00083814 0.00051431 3.2563e+05 2024-05-08 06:23:38,007 INFO [main.py:798]
{rank 0/64} MD step = 181100 step time: 00:00:00.160583 Performance: 71.780 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:23:48,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181100 36220 159.8 -253.36 17514 -17767 -17767 -0.00053336 -0.00045717 0.00076195 3.2582e+05 2024-05-08 06:24:02,679 INFO [main.py:798]
{rank 0/64} MD step = 181200 step time: 00:00:00.152767 Performance: 71.779 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:24:08,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181200 36240 159.79 -358.84 17513 -17872 -17872 -0.00072385 -0.00062861 0.00060956 3.2598e+05 2024-05-08 06:24:27,060 INFO [main.py:798]
{rank 0/64} MD step = 181300 step time: 00:00:00.150740 Performance: 71.778 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:24:36,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181300 36260 158.58 -233.66 17380 -17614 -17614 -0.00045717 -0.00083814 0.00087624 3.2622e+05 2024-05-08 06:24:51,306 INFO [main.py:798]
{rank 0/64} MD step = 181400 step time: 00:00:00.160304 Performance: 71.778 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:25:00,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181400 36280 160.35 -267.79 17575 -17843 -17843 -0.00086672 -0.00026668 0.00060956 3.2638e+05 2024-05-08 06:25:15,365 INFO [main.py:798]
{rank 0/64} MD step = 181500 step time: 00:00:00.160167 Performance: 71.778 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:25:24,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181500 36300 160.12 -328.27 17550 -17878 -17878 -0.00058099 -0.00068575 0.0006667 3.2655e+05 2024-05-08 06:25:39,389 INFO [main.py:798]
{rank 0/64} MD step = 181600 step time: 00:00:00.142261 Performance: 71.778 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 06:25:56,404 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181600 36320 157.79 -500.7 17294 -17795 -17795 -0.00081909 -0.00080957 0.00083814 3.2674e+05 2024-05-08 06:26:11,845 INFO [main.py:798]
{rank 0/64} MD step = 181700 step time: 00:00:00.143745 Performance: 71.764 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-08 06:26:21,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181700 36340 160.69 -136.79 17612 -17748 -17748 -0.00062861 -0.00059051 0.00091434 3.2688e+05 2024-05-08 06:26:37,455 INFO [main.py:798]
{rank 0/64} MD step = 181800 step time: 00:00:00.145011 Performance: 71.762 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-08 06:26:46,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181800 36360 159.12 -181.27 17440 -17621 -17621 -0.00048574 -0.0007048 0.00043812 3.2706e+05 2024-05-08 06:27:02,030 INFO [main.py:798]
{rank 0/64} MD step = 181900 step time: 00:00:00.149399 Performance: 71.761 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-08 06:27:11,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181900 36380 158.55 -229.12 17377 -17606 -17606 -0.00060003 -0.00049527 0.00080957 3.272e+05 2024-05-08 06:27:26,996 INFO [main.py:798]
{rank 0/64} MD step = 182000 step time: 00:00:00.146438 Performance: 71.760 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-08 06:27:39,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182000 36400 161.38 86.521 17687 -17601 -17601 -0.00080005 -0.00045717 0.00099053 3.2738e+05 2024-05-08 06:27:55,288 INFO [main.py:798]
{rank 0/64} MD step = 182100 step time: 00:00:00.151351 Performance: 71.753 ns/day 0.334 hours/ns 4.152 steps/s 2024-05-08 06:28:05,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182100 36420 160.46 -166.95 17587 -17754 -17754 -0.00053336 -0.00080005 0.00026668 3.2757e+05 2024-05-08 06:28:20,977 INFO [main.py:798]
{rank 0/64} MD step = 182200 step time: 00:00:00.147068 Performance: 71.750 ns/day 0.334 hours/ns 4.152 steps/s 2024-05-08 06:28:31,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182200 36440 160.01 -339.36 17537 -17877 -17877 -0.00068575 -0.00053336 0.00060956 3.2775e+05 2024-05-08 06:28:46,110 INFO [main.py:798]
{rank 0/64} MD step = 182300 step time: 00:00:00.144366 Performance: 71.748 ns/day 0.335 hours/ns 4.152 steps/s 2024-05-08 06:29:03,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182300 36460 159.53 -183.98 17485 -17669 -17669 -0.00060956 -0.00030478 0.00030478 3.2794e+05 2024-05-08 06:29:18,491 INFO [main.py:798]
{rank 0/64} MD step = 182400 step time: 00:00:00.140799 Performance: 71.735 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-08 06:29:36,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182400 36480 159.81 -284.34 17516 -17800 -17800 -0.00072385 -0.00049527 0.00040002 3.2812e+05 2024-05-08 06:29:51,782 INFO [main.py:798]
{rank 0/64} MD step = 182500 step time: 00:00:00.137164 Performance: 71.720 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-08 06:30:04,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182500 36500 159.73 -413.02 17507 -17920 -17920 -0.00091434 -0.0010477 0.00055241 3.2822e+05 2024-05-08 06:30:19,239 INFO [main.py:798]
{rank 0/64} MD step = 182600 step time: 00:00:00.155559 Performance: 71.714 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-08 06:30:30,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182600 36520 159.03 -388.98 17430 -17819 -17819 -0.00041907 -0.00040002 0.00081909 3.2839e+05 2024-05-08 06:30:46,436 INFO [main.py:798]
{rank 0/64} MD step = 182700 step time: 00:00:00.160783 Performance: 71.709 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-08 06:31:02,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182700 36540 157.51 -481.32 17263 -17744 -17744 -0.00049527 -0.000781 0.00076195 3.286e+05 2024-05-08 06:31:17,871 INFO [main.py:798]
{rank 0/64} MD step = 182800 step time: 00:00:00.150489 Performance: 71.697 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-08 06:31:30,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182800 36560 158.94 -230.34 17420 -17650 -17650 -0.00063813 -0.00058099 0.00087624 3.288e+05 2024-05-08 06:31:46,384 INFO [main.py:798]
{rank 0/64} MD step = 182900 step time: 00:00:00.183686 Performance: 71.690 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-08 06:32:02,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 182900 36580 160.29 -194.73 17568 -17763 -17763 -0.00051431 -0.00038097 0.00053336 3.2895e+05 2024-05-08 06:32:18,820 INFO [main.py:798]
{rank 0/64} MD step = 183000 step time: 00:00:00.157714 Performance: 71.677 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-08 06:32:30,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183000 36600 159.2 -266.67 17449 -17715 -17715 -0.00053336 -0.00038097 0.00038097 3.291e+05 2024-05-08 06:32:46,686 INFO [main.py:798]
{rank 0/64} MD step = 183100 step time: 00:00:00.158799 Performance: 71.671 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-08 06:32:59,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183100 36620 159.56 -212.82 17488 -17701 -17701 -0.00055241 -0.0006667 0.00054289 3.2938e+05 2024-05-08 06:33:14,488 INFO [main.py:798]
{rank 0/64} MD step = 183200 step time: 00:00:00.158298 Performance: 71.665 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 06:33:28,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183200 36640 161.25 -44.975 17673 -17718 -17718 -0.00050955 -0.00085719 0.00060956 3.2955e+05 2024-05-08 06:33:42,328 INFO [main.py:798]
{rank 0/64} MD step = 183300 step time: 00:00:00.149233 Performance: 71.659 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 06:34:00,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183300 36660 162.37 336.1 17796 -17460 -17460 -0.00056194 -0.00060003 0.00057146 3.2979e+05 2024-05-08 06:34:15,716 INFO [main.py:798]
{rank 0/64} MD step = 183400 step time: 00:00:00.150806 Performance: 71.644 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 06:34:27,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183400 36680 159 -301.9 17427 -17729 -17729 -0.00072385 -0.00064766 0.00036193 3.2998e+05 2024-05-08 06:34:43,052 INFO [main.py:798]
{rank 0/64} MD step = 183500 step time: 00:00:00.150126 Performance: 71.638 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 06:35:00,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183500 36700 160.65 -124.79 17607 -17732 -17732 -0.0007048 -0.00064766 0.00060956 3.3021e+05 2024-05-08 06:35:15,782 INFO [main.py:798]
{rank 0/64} MD step = 183600 step time: 00:00:00.152485 Performance: 71.624 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 06:35:27,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183600 36720 161.75 271.31 17728 -17457 -17457 -0.00045717 -0.0007048 0.00060956 3.3037e+05 2024-05-08 06:35:43,230 INFO [main.py:798]
{rank 0/64} MD step = 183700 step time: 00:00:00.164498 Performance: 71.619 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 06:35:58,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183700 36740 160.44 -69.35 17584 -17654 -17654 -0.00072385 -0.0008429 0.00049527 3.3057e+05 2024-05-08 06:36:13,974 INFO [main.py:798]
{rank 0/64} MD step = 183800 step time: 00:00:00.148650 Performance: 71.608 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-08 06:36:26,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183800 36760 161.31 -104.12 17680 -17784 -17784 -0.00049527 -0.00064766 0.00072385 3.3072e+05 2024-05-08 06:36:42,581 INFO [main.py:798]
{rank 0/64} MD step = 183900 step time: 00:00:00.155101 Performance: 71.601 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-08 06:36:56,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183900 36780 161.61 83.673 17712 -17629 -17629 -0.00080957 -0.00083814 0.00062861 3.3092e+05 2024-05-08 06:37:13,074 INFO [main.py:798]
{rank 0/64} MD step = 184000 step time: 00:00:00.173164 Performance: 71.591 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-08 06:37:25,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184000 36800 158.51 -511.2 17373 -17884 -17884 -0.00051431 -0.00089529 0.00035716 3.3112e+05 2024-05-08 06:37:41,378 INFO [main.py:798]
{rank 0/64} MD step = 184100 step time: 00:00:00.146712 Performance: 71.584 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-08 06:37:55,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184100 36820 160.91 -101.49 17636 -17737 -17737 -0.00060956 -0.00038097 0.00071433 3.3128e+05 2024-05-08 06:38:12,348 INFO [main.py:798]
{rank 0/64} MD step = 184200 step time: 00:00:00.155910 Performance: 71.573 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 06:38:24,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184200 36840 161.11 41.815 17658 -17616 -17616 -0.00091434 -0.00081909 0.00076195 3.3145e+05 2024-05-08 06:38:40,614 INFO [main.py:798]
{rank 0/64} MD step = 184300 step time: 00:00:00.145315 Performance: 71.567 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 06:38:48,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184300 36860 160.13 -137.64 17551 -17688 -17688 -0.00062861 -0.00053336 0.000781 3.3162e+05 2024-05-08 06:39:05,230 INFO [main.py:798]
{rank 0/64} MD step = 184400 step time: 00:00:00.155500 Performance: 71.566 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 06:39:14,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184400 36880 162.76 138.04 17839 -17701 -17701 -0.00059051 -0.00095243 0.00095243 3.318e+05 2024-05-08 06:39:30,843 INFO [main.py:798]
{rank 0/64} MD step = 184500 step time: 00:00:00.155547 Performance: 71.563 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-08 06:39:39,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184500 36900 159.25 -191.26 17454 -17645 -17645 -0.00090481 -0.00055241 0.00055241 3.3202e+05 2024-05-08 06:39:55,406 INFO [main.py:798]
{rank 0/64} MD step = 184600 step time: 00:00:00.160756 Performance: 71.563 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-08 06:40:06,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184600 36920 160.48 -104.37 17589 -17694 -17694 -0.0004286 -0.00030478 0.00051431 3.3219e+05 2024-05-08 06:40:22,076 INFO [main.py:798]
{rank 0/64} MD step = 184700 step time: 00:00:00.161883 Performance: 71.559 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-08 06:40:35,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184700 36940 159.6 -153.85 17492 -17646 -17646 -0.00069528 -0.00053336 0.00091434 3.3239e+05 2024-05-08 06:40:51,327 INFO [main.py:798]
{rank 0/64} MD step = 184800 step time: 00:00:00.160066 Performance: 71.551 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-08 06:41:07,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184800 36960 158.92 -336.72 17418 -17755 -17755 -0.000781 -0.00076195 0.00072385 3.3257e+05 2024-05-08 06:41:23,517 INFO [main.py:798]
{rank 0/64} MD step = 184900 step time: 00:00:00.157663 Performance: 71.538 ns/day 0.335 hours/ns 4.140 steps/s 2024-05-08 06:41:35,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184900 36980 160.75 -31.51 17618 -17650 -17650 -0.00040002 -0.00068575 0.00049527 3.3278e+05 2024-05-08 06:41:51,354 INFO [main.py:798]
{rank 0/64} MD step = 185000 step time: 00:00:00.164946 Performance: 71.532 ns/day 0.336 hours/ns 4.140 steps/s 2024-05-08 06:42:00,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185000 37000 158.91 -418.06 17417 -17835 -17835 -0.0006667 -0.00076195 0.00072385 3.3296e+05 2024-05-08 06:42:15,816 INFO [main.py:798]
{rank 0/64} MD step = 185100 step time: 00:00:00.156488 Performance: 71.531 ns/day 0.336 hours/ns 4.140 steps/s 2024-05-08 06:42:23,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185100 37020 160.97 -2.2241 17643 -17645 -17645 -0.00049527 -0.00079052 0.00059051 3.3312e+05 2024-05-08 06:42:40,144 INFO [main.py:798]
{rank 0/64} MD step = 185200 step time: 00:00:00.157091 Performance: 71.531 ns/day 0.336 hours/ns 4.140 steps/s 2024-05-08 06:42:50,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185200 37040 159.07 -413.55 17435 -17848 -17848 -0.00053336 -0.00097148 0.00053336 3.333e+05 2024-05-08 06:43:06,711 INFO [main.py:798]
{rank 0/64} MD step = 185300 step time: 00:00:00.167675 Performance: 71.527 ns/day 0.336 hours/ns 4.139 steps/s 2024-05-08 06:43:16,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185300 37060 160.77 34.418 17621 -17587 -17587 -0.00053336 -0.00048574 0.00076195 3.3347e+05 2024-05-08 06:43:35,222 INFO [main.py:798]
{rank 0/64} MD step = 185400 step time: 00:00:00.151318 Performance: 71.520 ns/day 0.336 hours/ns 4.139 steps/s 2024-05-08 06:43:44,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185400 37080 158.44 -444.7 17365 -17810 -17810 -0.00080005 -0.00043812 0.00064766 3.337e+05 2024-05-08 06:44:00,819 INFO [main.py:798]
{rank 0/64} MD step = 185500 step time: 00:00:00.159756 Performance: 71.518 ns/day 0.336 hours/ns 4.139 steps/s 2024-05-08 06:44:08,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185500 37100 159.75 -230.58 17509 -17739 -17739 -0.00080005 -0.00053336 0.00055241 3.3386e+05 2024-05-08 06:44:24,120 INFO [main.py:798]
{rank 0/64} MD step = 185600 step time: 00:00:00.160694 Performance: 71.519 ns/day 0.336 hours/ns 4.139 steps/s 2024-05-08 06:44:36,684 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185600 37120 160.47 -324.34 17587 -17912 -17912 -0.00091434 -0.00049527 0.00053336 3.3404e+05 2024-05-08 06:44:52,302 INFO [main.py:798]
{rank 0/64} MD step = 185700 step time: 00:00:00.149172 Performance: 71.513 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 06:45:03,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185700 37140 160.16 -204.56 17553 -17758 -17758 -0.00034288 -0.00076195 0.00026668 3.3421e+05 2024-05-08 06:45:19,428 INFO [main.py:798]
{rank 0/64} MD step = 185800 step time: 00:00:00.162382 Performance: 71.508 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 06:45:27,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185800 37160 160.15 -206.14 17553 -17759 -17759 -0.00057146 -0.00049527 0.00068575 3.3441e+05 2024-05-08 06:45:43,428 INFO [main.py:798]
{rank 0/64} MD step = 185900 step time: 00:00:00.160220 Performance: 71.508 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 06:45:50,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 185900 37180 162.05 179.69 17761 -17582 -17582 -0.00079528 -0.00057146 0.00064766 3.3464e+05 2024-05-08 06:46:06,474 INFO [main.py:798]
{rank 0/64} MD step = 186000 step time: 00:00:00.166456 Performance: 71.510 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 06:46:21,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186000 37200 158.91 -281.86 17416 -17698 -17698 -0.00038097 -0.00068575 0.00041907 3.3481e+05 2024-05-08 06:46:37,843 INFO [main.py:798]
{rank 0/64} MD step = 186100 step time: 00:00:00.151447 Performance: 71.499 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 06:46:55,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186100 37220 160.28 -209.39 17566 -17776 -17776 -0.00072385 -0.00045717 0.00055241 3.3495e+05 2024-05-08 06:47:11,810 INFO [main.py:798]
{rank 0/64} MD step = 186200 step time: 00:00:00.158679 Performance: 71.483 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 06:47:22,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186200 37240 160.03 -276.72 17540 -17817 -17817 -0.00045717 -0.00053336 0.00079528 3.3513e+05 2024-05-08 06:47:40,482 INFO [main.py:798]
{rank 0/64} MD step = 186300 step time: 00:00:00.157873 Performance: 71.476 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:47:50,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186300 37260 163.48 224.81 17917 -17693 -17693 -0.00060956 -0.00064766 0.00022858 3.3529e+05 2024-05-08 06:48:06,300 INFO [main.py:798]
{rank 0/64} MD step = 186400 step time: 00:00:00.195750 Performance: 71.473 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:48:15,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186400 37280 156.99 -730.72 17206 -17937 -17937 -0.00064289 -0.00057146 0.00034288 3.3547e+05 2024-05-08 06:48:30,702 INFO [main.py:798]
{rank 0/64} MD step = 186500 step time: 00:00:00.179307 Performance: 71.473 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:48:41,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186500 37300 160.93 86.553 17638 -17551 -17551 -0.00090481 -0.0007429 0.00038097 3.3566e+05 2024-05-08 06:48:56,781 INFO [main.py:798]
{rank 0/64} MD step = 186600 step time: 00:00:00.172868 Performance: 71.470 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:49:02,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186600 37320 160.92 -268.35 17637 -17906 -17906 -0.00017144 -0.00087624 0.00051431 3.3587e+05 2024-05-08 06:49:18,324 INFO [main.py:798]
{rank 0/64} MD step = 186700 step time: 00:00:00.170061 Performance: 71.474 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:49:27,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186700 37340 160.33 -306.96 17572 -17879 -17879 -0.00030478 -0.00060956 0.00087624 3.3607e+05 2024-05-08 06:49:43,217 INFO [main.py:798]
{rank 0/64} MD step = 186800 step time: 00:00:00.164339 Performance: 71.473 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:49:51,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186800 37360 160.33 -109.82 17572 -17682 -17682 -0.00083814 -0.00087624 0.00038097 3.3623e+05 2024-05-08 06:50:07,840 INFO [main.py:798]
{rank 0/64} MD step = 186900 step time: 00:00:00.166511 Performance: 71.472 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:50:13,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186900 37380 159.85 -340.06 17519 -17859 -17859 -0.00043812 -0.00043336 0.00076195 3.3636e+05 2024-05-08 06:50:30,148 INFO [main.py:798]
{rank 0/64} MD step = 187000 step time: 00:00:00.168582 Performance: 71.475 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:50:36,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187000 37400 161.46 93.002 17696 -17603 -17603 -0.00059051 -0.00079052 0.00051431 3.3657e+05 2024-05-08 06:50:53,006 INFO [main.py:798]
{rank 0/64} MD step = 187100 step time: 00:00:00.161957 Performance: 71.477 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:51:00,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187100 37420 159.85 -166.2 17520 -17686 -17686 -0.00041907 -0.0010096 0.00047622 3.3674e+05 2024-05-08 06:51:16,355 INFO [main.py:798]
{rank 0/64} MD step = 187200 step time: 00:00:00.186419 Performance: 71.479 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 06:51:24,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187200 37440 161.41 172.63 17690 -17518 -17518 -0.00068575 -0.00060956 0.00053336 3.3694e+05 2024-05-08 06:51:40,568 INFO [main.py:798]
{rank 0/64} MD step = 187300 step time: 00:00:00.146190 Performance: 71.479 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:51:48,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187300 37460 161.85 -19.665 17739 -17759 -17759 -0.00051431 -0.0006667 0.00057146 3.3713e+05 2024-05-08 06:52:04,719 INFO [main.py:798]
{rank 0/64} MD step = 187400 step time: 00:00:00.160163 Performance: 71.479 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 06:52:13,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187400 37480 157.6 -519.91 17273 -17793 -17793 -0.0003524 -0.00041907 0.00076195 3.3729e+05 2024-05-08 06:52:28,593 INFO [main.py:798]
{rank 0/64} MD step = 187500 step time: 00:00:00.160322 Performance: 71.479 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 06:52:36,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187500 37500 159.8 -111.65 17514 -17626 -17626 -0.00030478 -0.00062861 0.00072385 3.3747e+05 2024-05-08 06:52:52,093 INFO [main.py:798]
{rank 0/64} MD step = 187600 step time: 00:00:00.164530 Performance: 71.480 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 06:52:56,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187600 37520 158.02 -453.63 17319 -17772 -17772 -0.00055241 -0.00076195 0.00032383 3.3761e+05 2024-05-08 06:53:14,571 INFO [main.py:798]
{rank 0/64} MD step = 187700 step time: 00:00:00.161291 Performance: 71.483 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 06:53:24,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187700 37540 160.45 -69.448 17586 -17655 -17655 -0.0010667 -0.00069528 0.00093339 3.378e+05 2024-05-08 06:53:39,498 INFO [main.py:798]
{rank 0/64} MD step = 187800 step time: 00:00:00.138778 Performance: 71.482 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 06:53:58,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187800 37560 160.37 -200.72 17576 -17777 -17777 -0.00053336 -0.00091434 0.00030478 3.3798e+05 2024-05-08 06:54:14,629 INFO [main.py:798]
{rank 0/64} MD step = 187900 step time: 00:00:00.159452 Performance: 71.465 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:54:23,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187900 37580 159.18 -329.88 17447 -17777 -17777 -0.0006667 -0.00041907 0.00099053 3.3815e+05 2024-05-08 06:54:39,863 INFO [main.py:798]
{rank 0/64} MD step = 188000 step time: 00:00:00.157491 Performance: 71.463 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:54:47,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188000 37600 161.15 -109.39 17662 -17772 -17772 -0.00087624 -0.00051431 0.00026668 3.3837e+05 2024-05-08 06:55:05,034 INFO [main.py:798]
{rank 0/64} MD step = 188100 step time: 00:00:00.162062 Performance: 71.461 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 06:55:14,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188100 37620 158.19 -385.08 17337 -17722 -17722 -0.00075242 -0.00030478 0.00076195 3.3856e+05 2024-05-08 06:55:30,647 INFO [main.py:798]
{rank 0/64} MD step = 188200 step time: 00:00:00.158974 Performance: 71.459 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 06:55:37,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188200 37640 160.74 108.19 17617 -17509 -17509 -0.00085719 -0.00057146 0.00095243 3.3875e+05 2024-05-08 06:55:53,693 INFO [main.py:798]
{rank 0/64} MD step = 188300 step time: 00:00:00.151823 Performance: 71.461 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 06:56:01,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188300 37660 157.43 -384.11 17254 -17638 -17638 -0.00053336 -0.00060956 0.00083814 3.3886e+05 2024-05-08 06:56:17,132 INFO [main.py:798]
{rank 0/64} MD step = 188400 step time: 00:00:00.152726 Performance: 71.462 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 06:56:35,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188400 37680 161.35 181.3 17684 -17503 -17503 -0.00049527 -0.00037145 0.00076195 3.3911e+05 2024-05-08 06:56:50,083 INFO [main.py:798]
{rank 0/64} MD step = 188500 step time: 00:00:00.162085 Performance: 71.448 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 06:56:57,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188500 37700 159.81 -179.37 17515 -17694 -17694 -0.00068575 -0.00058099 0.00057146 3.3924e+05 2024-05-08 06:57:13,345 INFO [main.py:798]
{rank 0/64} MD step = 188600 step time: 00:00:00.160278 Performance: 71.450 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 06:57:20,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188600 37720 161.32 -47.487 17680 -17728 -17728 -0.00041907 -0.000781 0.00038097 3.3946e+05 2024-05-08 06:57:36,407 INFO [main.py:798]
{rank 0/64} MD step = 188700 step time: 00:00:00.179757 Performance: 71.451 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 06:57:46,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188700 37740 158.28 -265.49 17347 -17613 -17613 -0.00081909 -0.0006048 0.00027621 3.3959e+05 2024-05-08 06:58:02,427 INFO [main.py:798]
{rank 0/64} MD step = 188800 step time: 00:00:00.156070 Performance: 71.449 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 06:58:11,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188800 37760 158.32 -383.79 17353 -17736 -17736 -0.00055241 -0.00089529 0.00026668 3.3976e+05 2024-05-08 06:58:26,955 INFO [main.py:798]
{rank 0/64} MD step = 188900 step time: 00:00:00.154169 Performance: 71.448 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 06:58:36,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188900 37780 160.66 -281.2 17609 -17890 -17890 -0.00059051 -0.0007429 0.00068575 3.3994e+05 2024-05-08 06:58:52,484 INFO [main.py:798]
{rank 0/64} MD step = 189000 step time: 00:00:00.160826 Performance: 71.446 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 06:59:05,723 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189000 37800 158.26 -513.17 17346 -17859 -17859 -0.00080005 -0.00087624 0.00085719 3.4011e+05 2024-05-08 06:59:20,929 INFO [main.py:798]
{rank 0/64} MD step = 189100 step time: 00:00:00.151358 Performance: 71.439 ns/day 0.336 hours/ns 4.134 steps/s 2024-05-08 07:00:16,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189100 37820 159.72 -205.26 17505 -17710 -17710 -0.00047622 -0.00087624 0.00055241 3.4031e+05 2024-05-08 07:00:31,881 INFO [main.py:798]
{rank 0/64} MD step = 189200 step time: 00:00:00.147668 Performance: 71.366 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:00:44,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189200 37840 161.36 35.395 17686 -17650 -17650 -0.00049527 -0.00060956 0.00055241 3.4051e+05 2024-05-08 07:00:59,498 INFO [main.py:798]
{rank 0/64} MD step = 189300 step time: 00:00:00.159276 Performance: 71.361 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:01:10,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189300 37860 160.39 -98.316 17579 -17677 -17677 -0.00030478 -0.00045717 0.00083814 3.407e+05 2024-05-08 07:01:25,125 INFO [main.py:798]
{rank 0/64} MD step = 189400 step time: 00:00:00.162351 Performance: 71.359 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:01:40,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189400 37880 160.28 -193.33 17567 -17760 -17760 -0.00071909 -0.00055241 0.00087624 3.4088e+05 2024-05-08 07:01:55,218 INFO [main.py:798]
{rank 0/64} MD step = 189500 step time: 00:00:00.160181 Performance: 71.350 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 07:02:03,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189500 37900 158.9 -493.27 17416 -17909 -17909 -0.00068575 -0.00072385 0.00028573 3.4107e+05 2024-05-08 07:02:21,810 INFO [main.py:798]
{rank 0/64} MD step = 189600 step time: 00:00:00.160822 Performance: 71.346 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 07:02:30,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189600 37920 159.5 -0.46669 17481 -17482 -17482 -0.0010286 -0.00064766 0.00026668 3.4123e+05 2024-05-08 07:02:46,440 INFO [main.py:798]
{rank 0/64} MD step = 189700 step time: 00:00:00.165734 Performance: 71.345 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 07:02:58,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189700 37940 161.81 175.17 17734 -17559 -17559 -0.00041907 -0.00057146 0.00045717 3.4137e+05 2024-05-08 07:03:14,758 INFO [main.py:798]
{rank 0/64} MD step = 189800 step time: 00:00:00.156652 Performance: 71.339 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-08 07:03:26,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189800 37960 160.56 13.448 17598 -17585 -17585 -0.0010286 -0.00068575 0.00038097 3.4155e+05 2024-05-08 07:03:42,478 INFO [main.py:798]
{rank 0/64} MD step = 189900 step time: 00:00:00.153240 Performance: 71.334 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-08 07:04:00,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189900 37980 158.74 -310.43 17399 -17709 -17709 -0.00053336 -0.00080005 0.0004286 3.4171e+05 2024-05-08 07:04:16,818 INFO [main.py:798]
{rank 0/64} MD step = 190000 step time: 00:00:00.156077 Performance: 71.318 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:04:23,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190000 38000 160.04 -298.89 17541 -17840 -17840 -0.00091434 -0.00092386 0.00080005 3.4187e+05 2024-05-08 07:04:39,593 INFO [main.py:798]
{rank 0/64} MD step = 190100 step time: 00:00:00.152346 Performance: 71.320 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:04:49,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190100 38020 157.73 -450.92 17287 -17738 -17738 -0.00030478 -0.00041907 0.00049527 3.4202e+05 2024-05-08 07:05:05,481 INFO [main.py:798]
{rank 0/64} MD step = 190200 step time: 00:00:00.157130 Performance: 71.318 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:05:15,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190200 38040 161.07 -90.15 17653 -17743 -17743 -0.00091434 -0.00052384 0.00034288 3.4222e+05 2024-05-08 07:05:31,263 INFO [main.py:798]
{rank 0/64} MD step = 190300 step time: 00:00:00.147796 Performance: 71.315 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:05:40,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190300 38060 158.55 -321.68 17377 -17699 -17699 -0.00062861 -0.00095243 0.00055241 3.4232e+05 2024-05-08 07:05:57,135 INFO [main.py:798]
{rank 0/64} MD step = 190400 step time: 00:00:00.162853 Performance: 71.313 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:06:05,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190400 38080 161.23 -106.72 17670 -17777 -17777 -0.00087624 -0.00049527 0.00060956 3.4252e+05 2024-05-08 07:06:21,255 INFO [main.py:798]
{rank 0/64} MD step = 190500 step time: 00:00:00.159478 Performance: 71.313 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:06:29,420 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190500 38100 159.6 -217.43 17492 -17710 -17710 -0.00091434 -0.00072385 0.00038097 3.4269e+05 2024-05-08 07:06:45,395 INFO [main.py:798]
{rank 0/64} MD step = 190600 step time: 00:00:00.156467 Performance: 71.313 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:06:54,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190600 38120 160.43 -33.697 17584 -17617 -17617 -0.00085719 -0.000781 0.00045717 3.429e+05 2024-05-08 07:07:10,505 INFO [main.py:798]
{rank 0/64} MD step = 190700 step time: 00:00:00.156761 Performance: 71.312 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:07:19,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190700 38140 162.73 132.9 17835 -17702 -17702 -0.00083814 -0.0007048 0.00041907 3.4309e+05 2024-05-08 07:07:35,474 INFO [main.py:798]
{rank 0/64} MD step = 190800 step time: 00:00:00.166197 Performance: 71.311 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:07:45,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190800 38160 160.99 84.435 17644 -17560 -17560 -0.00068575 -0.00045717 0.00053336 3.4329e+05 2024-05-08 07:08:01,921 INFO [main.py:798]
{rank 0/64} MD step = 190900 step time: 00:00:00.162036 Performance: 71.307 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:08:09,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190900 38180 161.32 -52.396 17681 -17733 -17733 -0.00047622 -0.00049527 0.00089529 3.4345e+05 2024-05-08 07:08:25,892 INFO [main.py:798]
{rank 0/64} MD step = 191000 step time: 00:00:00.157503 Performance: 71.308 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:08:34,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191000 38200 158.92 -253.62 17418 -17671 -17671 -0.00083814 -0.00036193 0.00024763 3.4364e+05 2024-05-08 07:08:50,037 INFO [main.py:798]
{rank 0/64} MD step = 191100 step time: 00:00:00.160739 Performance: 71.308 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:08:57,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191100 38220 160.15 -146.35 17553 -17699 -17699 -0.00045717 -0.0007429 0.00041907 3.438e+05 2024-05-08 07:09:13,105 INFO [main.py:798]
{rank 0/64} MD step = 191200 step time: 00:00:00.162873 Performance: 71.309 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:09:21,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191200 38240 156.96 -491.8 17203 -17695 -17695 -0.00083814 -0.00050479 0.00091434 3.4398e+05 2024-05-08 07:09:37,826 INFO [main.py:798]
{rank 0/64} MD step = 191300 step time: 00:00:00.155891 Performance: 71.309 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:09:46,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191300 38260 160.11 -218.04 17548 -17766 -17766 -0.00041907 -0.00041907 0.00072385 3.4418e+05 2024-05-08 07:10:01,712 INFO [main.py:798]
{rank 0/64} MD step = 191400 step time: 00:00:00.157376 Performance: 71.309 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:10:10,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191400 38280 160.6 -27.18 17602 -17629 -17629 -0.00089529 -0.00049527 0.0007048 3.4436e+05 2024-05-08 07:10:25,920 INFO [main.py:798]
{rank 0/64} MD step = 191500 step time: 00:00:00.165694 Performance: 71.309 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:10:31,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191500 38300 161.04 -248.05 17650 -17898 -17898 -0.00067623 -0.00068575 0.00036193 3.4455e+05 2024-05-08 07:10:47,728 INFO [main.py:798]
{rank 0/64} MD step = 191600 step time: 00:00:00.163879 Performance: 71.313 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:10:54,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191600 38320 159.86 -48.464 17521 -17570 -17570 -0.00053336 -0.00043812 0.00076195 3.4478e+05 2024-05-08 07:11:10,406 INFO [main.py:798]
{rank 0/64} MD step = 191700 step time: 00:00:00.166193 Performance: 71.315 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:11:22,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191700 38340 160.32 -199.9 17571 -17771 -17771 -0.00049527 -0.00047622 0.0007048 3.4493e+05 2024-05-08 07:11:38,048 INFO [main.py:798]
{rank 0/64} MD step = 191800 step time: 00:00:00.159021 Performance: 71.310 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:11:48,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191800 38360 160.51 -23.91 17593 -17617 -17617 -0.00047622 -0.0007429 0.00053336 3.451e+05 2024-05-08 07:12:04,168 INFO [main.py:798]
{rank 0/64} MD step = 191900 step time: 00:00:00.157216 Performance: 71.307 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:12:13,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191900 38380 159 -511.88 17427 -17938 -17938 -0.00076195 -0.0007429 0.00080005 3.4526e+05 2024-05-08 07:12:29,078 INFO [main.py:798]
{rank 0/64} MD step = 192000 step time: 00:00:00.160966 Performance: 71.306 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:12:39,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192000 38400 161.05 -57.193 17652 -17709 -17709 -0.00080957 -0.00052384 0.00057146 3.4549e+05 2024-05-08 07:12:55,573 INFO [main.py:798]
{rank 0/64} MD step = 192100 step time: 00:00:00.161840 Performance: 71.303 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:13:05,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192100 38420 161.21 -65.005 17669 -17734 -17734 -0.00053336 -0.0011048 0.00034288 3.4569e+05 2024-05-08 07:13:21,794 INFO [main.py:798]
{rank 0/64} MD step = 192200 step time: 00:00:00.156943 Performance: 71.300 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:13:30,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192200 38440 161.44 62.285 17694 -17631 -17631 -0.00064766 -0.00091434 0.00028573 3.4585e+05 2024-05-08 07:13:46,649 INFO [main.py:798]
{rank 0/64} MD step = 192300 step time: 00:00:00.155730 Performance: 71.299 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:13:54,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192300 38460 162.23 271.64 17780 -17509 -17509 -0.00022858 -0.00038097 0.00072385 3.4602e+05 2024-05-08 07:14:10,433 INFO [main.py:798]
{rank 0/64} MD step = 192400 step time: 00:00:00.151612 Performance: 71.299 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:14:23,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192400 38480 158.28 -518.62 17348 -17867 -17867 -0.00076195 -0.00053336 0.00076195 3.4618e+05 2024-05-08 07:14:39,210 INFO [main.py:798]
{rank 0/64} MD step = 192500 step time: 00:00:00.147043 Performance: 71.292 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:14:50,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192500 38500 160.99 -165.64 17644 -17810 -17810 -0.00076195 -0.0007048 0.00045717 3.4641e+05 2024-05-08 07:15:05,905 INFO [main.py:798]
{rank 0/64} MD step = 192600 step time: 00:00:00.158601 Performance: 71.289 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:15:13,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192600 38520 160.77 -75.603 17621 -17696 -17696 -0.00076195 -0.00032383 0.00080005 3.4661e+05 2024-05-08 07:15:33,582 INFO [main.py:798]
{rank 0/64} MD step = 192700 step time: 00:00:00.145790 Performance: 71.283 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:15:48,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192700 38540 157.87 -305.05 17303 -17608 -17608 -0.00030478 -0.0010667 0.00070004 3.4683e+05 2024-05-08 07:16:04,001 INFO [main.py:798]
{rank 0/64} MD step = 192800 step time: 00:00:00.145916 Performance: 71.274 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:16:15,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192800 38560 163.1 251.78 17876 -17624 -17624 -0.00053336 -0.00053336 0.00053336 3.4702e+05 2024-05-08 07:16:30,847 INFO [main.py:798]
{rank 0/64} MD step = 192900 step time: 00:00:00.156363 Performance: 71.270 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:16:37,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192900 38580 157.92 -476.85 17309 -17785 -17785 -0.00080005 -0.00045717 0.00064766 3.4717e+05 2024-05-08 07:16:53,082 INFO [main.py:798]
{rank 0/64} MD step = 193000 step time: 00:00:00.161982 Performance: 71.273 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:17:03,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193000 38600 160.34 -130.97 17573 -17704 -17704 -0.00041907 -0.00059051 0.00084767 3.4735e+05 2024-05-08 07:17:20,391 INFO [main.py:798]
{rank 0/64} MD step = 193100 step time: 00:00:00.161838 Performance: 71.269 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:17:29,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193100 38620 160.15 -61.893 17553 -17615 -17615 -0.00032383 -0.0003143 0.00060956 3.4752e+05 2024-05-08 07:17:44,022 INFO [main.py:798]
{rank 0/64} MD step = 193200 step time: 00:00:00.159519 Performance: 71.269 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:17:53,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193200 38640 161.21 161.84 17669 -17507 -17507 -0.00076195 -0.0003524 0.00068575 3.4772e+05 2024-05-08 07:18:09,373 INFO [main.py:798]
{rank 0/64} MD step = 193300 step time: 00:00:00.144563 Performance: 71.268 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:18:17,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193300 38660 160.21 -293.06 17560 -17853 -17853 -0.00034288 -0.0004286 0.00040002 3.4789e+05 2024-05-08 07:18:32,832 INFO [main.py:798]
{rank 0/64} MD step = 193400 step time: 00:00:00.140355 Performance: 71.269 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:18:41,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193400 38680 161.8 29.497 17733 -17704 -17704 -0.00038097 -0.00079052 0.00081909 3.4808e+05 2024-05-08 07:18:58,338 INFO [main.py:798]
{rank 0/64} MD step = 193500 step time: 00:00:00.157388 Performance: 71.267 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:19:06,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193500 38700 160.25 -132.24 17564 -17696 -17696 -0.00068575 -0.0012477 0.00064766 3.483e+05 2024-05-08 07:19:20,624 INFO [main.py:798]
{rank 0/64} MD step = 193600 step time: 00:00:00.163282 Performance: 71.270 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:19:27,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193600 38720 161.35 129.5 17684 -17555 -17555 -0.00049527 -0.00045717 0.00064766 3.4852e+05 2024-05-08 07:19:45,019 INFO [main.py:798]
{rank 0/64} MD step = 193700 step time: 00:00:00.151343 Performance: 71.270 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:20:00,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193700 38740 159.83 -195.63 17518 -17714 -17714 -0.00064766 -0.00060956 0.00045717 3.4867e+05 2024-05-08 07:20:16,541 INFO [main.py:798]
{rank 0/64} MD step = 193800 step time: 00:00:00.171035 Performance: 71.259 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:20:24,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193800 38760 159.16 -298.25 17445 -17743 -17743 -0.00059051 -0.00060956 0.00083814 3.488e+05 2024-05-08 07:20:40,363 INFO [main.py:798]
{rank 0/64} MD step = 193900 step time: 00:00:00.159492 Performance: 71.259 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:20:49,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193900 38780 160.6 -49.688 17602 -17652 -17652 -0.00053336 -0.00080005 0.00076195 3.4897e+05 2024-05-08 07:21:05,803 INFO [main.py:798]
{rank 0/64} MD step = 194000 step time: 00:00:00.164641 Performance: 71.258 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:21:12,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194000 38800 160.1 -151.64 17547 -17699 -17699 -0.00053336 0.00022858 0.00053336 3.4918e+05 2024-05-08 07:21:29,963 INFO [main.py:798]
{rank 0/64} MD step = 194100 step time: 00:00:00.161364 Performance: 71.258 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:21:36,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194100 38820 160.06 -287.02 17542 -17829 -17829 -0.00060956 -0.00053336 0.00056194 3.493e+05 2024-05-08 07:21:52,738 INFO [main.py:798]
{rank 0/64} MD step = 194200 step time: 00:00:00.161642 Performance: 71.260 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:21:59,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194200 38840 161.19 -56.001 17667 -17723 -17723 -0.00084767 -0.00080005 0.00038097 3.4951e+05 2024-05-08 07:22:15,376 INFO [main.py:798]
{rank 0/64} MD step = 194300 step time: 00:00:00.163920 Performance: 71.262 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:22:23,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194300 38860 163.02 98.367 17867 -17768 -17768 -0.00038097 -0.00051431 0.00042383 3.4973e+05 2024-05-08 07:22:39,223 INFO [main.py:798]
{rank 0/64} MD step = 194400 step time: 00:00:00.169970 Performance: 71.263 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:22:44,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194400 38880 160.59 -156.02 17600 -17756 -17756 -0.00057146 -0.00087624 0.00064766 3.4992e+05 2024-05-08 07:23:00,045 INFO [main.py:798]
{rank 0/64} MD step = 194500 step time: 00:00:00.169830 Performance: 71.268 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:23:06,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194500 38900 158.32 -376.84 17352 -17729 -17729 -0.00030478 -0.00051908 0.00041907 3.501e+05 2024-05-08 07:23:21,746 INFO [main.py:798]
{rank 0/64} MD step = 194600 step time: 00:00:00.158558 Performance: 71.272 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:23:29,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194600 38920 160.28 -75.189 17566 -17642 -17642 -0.00068575 -0.00095243 0.00049527 3.5027e+05 2024-05-08 07:23:45,817 INFO [main.py:798]
{rank 0/64} MD step = 194700 step time: 00:00:00.159413 Performance: 71.272 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:23:53,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194700 38940 161.06 199.74 17653 -17453 -17453 -0.0011048 -0.00050479 0.00099529 3.5052e+05 2024-05-08 07:24:09,047 INFO [main.py:798]
{rank 0/64} MD step = 194800 step time: 00:00:00.163147 Performance: 71.274 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:24:20,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194800 38960 160.76 7.7328 17619 -17612 -17612 -0.00034288 -0.0003524 0.00068575 3.507e+05 2024-05-08 07:24:37,017 INFO [main.py:798]
{rank 0/64} MD step = 194900 step time: 00:00:00.163164 Performance: 71.268 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:24:43,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194900 38980 160.86 -77.063 17631 -17708 -17708 -0.00034288 -0.00079052 0.00083814 3.5082e+05 2024-05-08 07:24:59,228 INFO [main.py:798]
{rank 0/64} MD step = 195000 step time: 00:00:00.163042 Performance: 71.271 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:25:07,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195000 39000 159.9 -163.72 17526 -17689 -17689 -0.00079528 -0.00056194 0.00091434 3.5103e+05 2024-05-08 07:25:23,365 INFO [main.py:798]
{rank 0/64} MD step = 195100 step time: 00:00:00.161024 Performance: 71.271 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:25:29,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195100 39020 159.15 -435.57 17443 -17878 -17878 -0.00085719 -0.00072385 0.00049527 3.5122e+05 2024-05-08 07:25:44,624 INFO [main.py:798]
{rank 0/64} MD step = 195200 step time: 00:00:00.149605 Performance: 71.276 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:25:54,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195200 39040 161.77 18.111 17730 -17712 -17712 -0.00068575 -0.00054289 0.00034288 3.514e+05 2024-05-08 07:26:10,203 INFO [main.py:798]
{rank 0/64} MD step = 195300 step time: 00:00:00.149607 Performance: 71.274 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:26:16,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195300 39060 159.68 -289.76 17501 -17790 -17790 -0.0006667 -0.00067623 0.00053336 3.5155e+05 2024-05-08 07:26:33,073 INFO [main.py:798]
{rank 0/64} MD step = 195400 step time: 00:00:00.148355 Performance: 71.276 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:26:40,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195400 39080 160.56 -238.77 17597 -17836 -17836 -0.00085719 -0.00085719 0.00053336 3.5176e+05 2024-05-08 07:26:56,177 INFO [main.py:798]
{rank 0/64} MD step = 195500 step time: 00:00:00.162352 Performance: 71.278 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:27:03,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195500 39100 160.73 -168.31 17616 -17784 -17784 -0.0007048 -0.00059051 0.00038097 3.5196e+05 2024-05-08 07:27:19,888 INFO [main.py:798]
{rank 0/64} MD step = 195600 step time: 00:00:00.156318 Performance: 71.279 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:27:26,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195600 39120 161.79 -30.709 17733 -17764 -17764 -0.00043812 -0.00064766 0.00026668 3.5216e+05 2024-05-08 07:27:42,166 INFO [main.py:798]
{rank 0/64} MD step = 195700 step time: 00:00:00.157422 Performance: 71.281 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:27:49,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195700 39140 161.19 -65.338 17667 -17732 -17732 -0.00057146 -0.00041907 0.00053336 3.5229e+05 2024-05-08 07:28:04,884 INFO [main.py:798]
{rank 0/64} MD step = 195800 step time: 00:00:00.155065 Performance: 71.284 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:28:12,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195800 39160 159.53 -279.73 17484 -17764 -17764 -0.00057146 -0.00083814 0.00068575 3.5245e+05 2024-05-08 07:28:28,197 INFO [main.py:798]
{rank 0/64} MD step = 195900 step time: 00:00:00.153371 Performance: 71.285 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:28:38,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195900 39180 159.11 -233.48 17438 -17672 -17672 -0.0010096 -0.00068575 0.00047622 3.5262e+05 2024-05-08 07:28:54,130 INFO [main.py:798]
{rank 0/64} MD step = 196000 step time: 00:00:00.155648 Performance: 71.283 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:29:00,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196000 39200 157.18 -415.38 17227 -17643 -17643 -0.00026668 -0.00099053 0.00026668 3.5282e+05 2024-05-08 07:29:17,295 INFO [main.py:798]
{rank 0/64} MD step = 196100 step time: 00:00:00.159444 Performance: 71.284 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:29:26,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196100 39220 158.83 -152.83 17408 -17561 -17561 -0.00064766 -0.00047622 0.00045717 3.5298e+05 2024-05-08 07:29:42,526 INFO [main.py:798]
{rank 0/64} MD step = 196200 step time: 00:00:00.159570 Performance: 71.283 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:29:49,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196200 39240 159.47 -351.44 17478 -17829 -17829 -0.00057146 -0.00091434 0.00043812 3.5315e+05 2024-05-08 07:30:05,531 INFO [main.py:798]
{rank 0/64} MD step = 196300 step time: 00:00:00.159283 Performance: 71.285 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:30:11,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196300 39260 162.56 -66.263 17817 -17883 -17883 -0.00083814 -0.00047622 0.00056194 3.5335e+05 2024-05-08 07:30:27,993 INFO [main.py:798]
{rank 0/64} MD step = 196400 step time: 00:00:00.162563 Performance: 71.287 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:30:35,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196400 39280 158.95 -304.05 17422 -17726 -17726 -0.00064766 -0.00060956 0.00049527 3.5349e+05 2024-05-08 07:30:51,715 INFO [main.py:798]
{rank 0/64} MD step = 196500 step time: 00:00:00.159521 Performance: 71.288 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:30:57,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196500 39300 159.53 -299.24 17485 -17784 -17784 -0.00064766 -0.00053336 0.00034288 3.5368e+05 2024-05-08 07:31:14,058 INFO [main.py:798]
{rank 0/64} MD step = 196600 step time: 00:00:00.158538 Performance: 71.291 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:31:25,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196600 39320 161.9 111.32 17745 -17633 -17633 -0.00051431 -0.00038097 0.00059051 3.5388e+05 2024-05-08 07:31:41,376 INFO [main.py:798]
{rank 0/64} MD step = 196700 step time: 00:00:00.145939 Performance: 71.286 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:31:51,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196700 39340 160.84 12.749 17628 -17616 -17616 -0.00022858 -0.00051431 0.00059051 3.5405e+05 2024-05-08 07:32:06,700 INFO [main.py:798]
{rank 0/64} MD step = 196800 step time: 00:00:00.145267 Performance: 71.285 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:32:14,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196800 39360 162.23 225.95 17781 -17555 -17555 -0.0006667 -0.00085719 0.00038097 3.5422e+05 2024-05-08 07:32:30,087 INFO [main.py:798]
{rank 0/64} MD step = 196900 step time: 00:00:00.142099 Performance: 71.286 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:32:38,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196900 39380 159.43 -409.34 17473 -17883 -17883 -0.00080005 -0.00081909 0.00054289 3.5439e+05 2024-05-08 07:32:54,942 INFO [main.py:798]
{rank 0/64} MD step = 197000 step time: 00:00:00.155560 Performance: 71.285 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:33:07,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197000 39400 158.53 -432.48 17376 -17808 -17808 -0.00099053 -0.00076195 0.00045717 3.5459e+05 2024-05-08 07:33:22,343 INFO [main.py:798]
{rank 0/64} MD step = 197100 step time: 00:00:00.143468 Performance: 71.280 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:33:27,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197100 39420 161.97 66.088 17752 -17686 -17686 -0.00038097 -0.00047622 0.00099053 3.5478e+05 2024-05-08 07:33:47,341 INFO [main.py:798]
{rank 0/64} MD step = 197200 step time: 00:00:00.172271 Performance: 71.279 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:33:55,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197200 39440 158.6 -260.31 17383 -17643 -17643 -0.00053336 -0.00076195 0.00093339 3.55e+05 2024-05-08 07:34:11,166 INFO [main.py:798]
{rank 0/64} MD step = 197300 step time: 00:00:00.164823 Performance: 71.280 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:34:18,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197300 39460 159.23 -300.04 17452 -17752 -17752 -0.00060956 -0.00064766 0.00093339 3.552e+05 2024-05-08 07:34:34,634 INFO [main.py:798]
{rank 0/64} MD step = 197400 step time: 00:00:00.166439 Performance: 71.281 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:34:42,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197400 39480 157.85 -224.98 17301 -17526 -17526 -0.00026668 -0.00085719 0.00068575 3.5538e+05 2024-05-08 07:34:58,027 INFO [main.py:798]
{rank 0/64} MD step = 197500 step time: 00:00:00.154712 Performance: 71.282 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:35:08,404 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197500 39500 161.46 -8.5983 17696 -17705 -17705 -0.00056194 -0.00038097 0.00051431 3.5553e+05 2024-05-08 07:35:24,923 INFO [main.py:798]
{rank 0/64} MD step = 197600 step time: 00:00:00.157824 Performance: 71.278 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:35:32,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197600 39520 158.85 -398.92 17410 -17809 -17809 -0.00068099 -0.00087624 0.00049527 3.5577e+05 2024-05-08 07:35:48,297 INFO [main.py:798]
{rank 0/64} MD step = 197700 step time: 00:00:00.149479 Performance: 71.280 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:35:56,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197700 39540 160.86 -43.415 17631 -17674 -17674 -0.00087624 -0.00051431 -3.8097e-05 3.5598e+05 2024-05-08 07:36:12,083 INFO [main.py:798]
{rank 0/64} MD step = 197800 step time: 00:00:00.142391 Performance: 71.280 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:36:27,472 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197800 39560 162.24 41.447 17781 -17740 -17740 -0.00040002 -0.00068575 0.00091434 3.5616e+05 2024-05-08 07:36:42,243 INFO [main.py:798]
{rank 0/64} MD step = 197900 step time: 00:00:00.137938 Performance: 71.271 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:36:56,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197900 39580 162.17 -8.4656 17774 -17782 -17782 -0.00058099 -0.00068575 0.00045717 3.563e+05 2024-05-08 07:37:11,529 INFO [main.py:798]
{rank 0/64} MD step = 198000 step time: 00:00:00.162204 Performance: 71.264 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:37:19,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198000 39600 159.88 -219.34 17524 -17743 -17743 -0.00095243 -0.00045717 0.00060956 3.5649e+05 2024-05-08 07:37:35,841 INFO [main.py:798]
{rank 0/64} MD step = 198100 step time: 00:00:00.166139 Performance: 71.264 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:37:42,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198100 39620 160.18 -341.73 17556 -17898 -17898 -0.00076195 -0.00080005 0.00072385 3.5665e+05 2024-05-08 07:37:59,369 INFO [main.py:798]
{rank 0/64} MD step = 198200 step time: 00:00:00.161828 Performance: 71.265 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:38:04,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198200 39640 159.88 -43.342 17523 -17566 -17566 -0.00083814 -0.00064766 0.00072385 3.568e+05 2024-05-08 07:38:20,905 INFO [main.py:798]
{rank 0/64} MD step = 198300 step time: 00:00:00.162491 Performance: 71.269 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 07:38:27,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198300 39660 160.28 -160.19 17567 -17727 -17727 -0.00040002 -0.00044764 0.00053336 3.57e+05 2024-05-08 07:38:43,454 INFO [main.py:798]
{rank 0/64} MD step = 198400 step time: 00:00:00.176676 Performance: 71.271 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:38:49,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198400 39680 160.66 -251.75 17608 -17860 -17860 -0.00060956 -0.00068575 0.00026668 3.5714e+05 2024-05-08 07:39:05,360 INFO [main.py:798]
{rank 0/64} MD step = 198500 step time: 00:00:00.165245 Performance: 71.275 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:39:10,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198500 39700 158.61 -479.89 17383 -17863 -17863 -0.00068575 -0.00099053 0.00068575 3.5727e+05 2024-05-08 07:39:27,117 INFO [main.py:798]
{rank 0/64} MD step = 198600 step time: 00:00:00.170326 Performance: 71.279 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:39:34,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198600 39720 159.43 -434.34 17474 -17908 -17908 -0.00038097 -0.00055241 0.00060956 3.5751e+05 2024-05-08 07:39:50,480 INFO [main.py:798]
{rank 0/64} MD step = 198700 step time: 00:00:00.162921 Performance: 71.280 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:39:58,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198700 39740 161.19 -81.081 17666 -17747 -17747 -0.00099053 -0.00034288 0.00087624 3.5771e+05 2024-05-08 07:40:13,873 INFO [main.py:798]
{rank 0/64} MD step = 198800 step time: 00:00:00.177780 Performance: 71.281 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:40:21,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198800 39760 159.86 96.877 17521 -17424 -17424 -0.00080005 -0.00068575 0.00060956 3.5791e+05 2024-05-08 07:40:37,259 INFO [main.py:798]
{rank 0/64} MD step = 198900 step time: 00:00:00.172042 Performance: 71.282 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:40:43,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 198900 39780 160.1 -240.92 17547 -17788 -17788 -0.00064766 -0.00030478 0.00045717 3.5807e+05 2024-05-08 07:40:59,149 INFO [main.py:798]
{rank 0/64} MD step = 199000 step time: 00:00:00.166772 Performance: 71.286 ns/day 0.337 hours/ns 4.125 steps/s 2024-05-08 07:41:04,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199000 39800 160.11 -276.77 17548 -17824 -17824 -0.00060956 -0.00041907 0.00038097 3.5826e+05 2024-05-08 07:41:20,229 INFO [main.py:798]
{rank 0/64} MD step = 199100 step time: 00:00:00.154153 Performance: 71.291 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:41:24,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199100 39820 159.23 -292.79 17452 -17744 -17744 -0.00064766 -0.00083814 0.00060956 3.5841e+05 2024-05-08 07:41:40,899 INFO [main.py:798]
{rank 0/64} MD step = 199200 step time: 00:00:00.160080 Performance: 71.296 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:41:47,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199200 39840 160.62 -295.07 17604 -17899 -17899 -0.00022858 -0.0006667 0.00076195 3.5855e+05 2024-05-08 07:42:03,241 INFO [main.py:798]
{rank 0/64} MD step = 199300 step time: 00:00:00.166067 Performance: 71.299 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:42:10,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199300 39860 158.95 -332.05 17421 -17753 -17753 -0.00099053 -0.00033335 0.0007429 3.5872e+05 2024-05-08 07:42:26,423 INFO [main.py:798]
{rank 0/64} MD step = 199400 step time: 00:00:00.172001 Performance: 71.300 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:42:31,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199400 39880 162.3 10.869 17788 -17777 -17777 -0.00080005 -0.00043812 0.00094291 3.5886e+05 2024-05-08 07:42:47,764 INFO [main.py:798]
{rank 0/64} MD step = 199500 step time: 00:00:00.163750 Performance: 71.304 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:42:59,297 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199500 39900 159.89 -269.44 17524 -17793 -17793 -0.00072385 -0.00041907 0.00063813 3.5903e+05 2024-05-08 07:43:14,351 INFO [main.py:798]
{rank 0/64} MD step = 199600 step time: 00:00:00.160297 Performance: 71.301 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:43:21,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199600 39920 162.23 77.525 17780 -17703 -17703 -0.00053336 -0.00040478 0.00083814 3.5924e+05 2024-05-08 07:43:37,509 INFO [main.py:798]
{rank 0/64} MD step = 199700 step time: 00:00:00.160621 Performance: 71.303 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:43:43,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199700 39940 159.22 -439.74 17451 -17891 -17891 -0.00060956 -0.00062861 0.00030478 3.5941e+05 2024-05-08 07:43:59,796 INFO [main.py:798]
{rank 0/64} MD step = 199800 step time: 00:00:00.161273 Performance: 71.305 ns/day 0.337 hours/ns 4.126 steps/s 2024-05-08 07:44:05,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199800 39960 160.55 -133.66 17596 -17730 -17730 -0.00030478 -0.00089529 0.00093339 3.596e+05 2024-05-08 07:44:20,963 INFO [main.py:798]
{rank 0/64} MD step = 199900 step time: 00:00:00.160779 Performance: 71.310 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:44:26,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 199900 39980 162.46 62.534 17806 -17744 -17744 -0.000781 -0.00055241 0.00011429 3.5976e+05 2024-05-08 07:44:42,275 INFO [main.py:798]
{rank 0/64} MD step = 200000 step time: 00:00:00.159441 Performance: 71.314 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:44:47,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200000 40000 159.13 -85.703 17440 -17526 -17526 -0.00076195 -0.00026668 0.0006667 3.5995e+05 2024-05-08 07:45:03,421 INFO [main.py:798]
{rank 0/64} MD step = 200100 step time: 00:00:00.162597 Performance: 71.319 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 07:45:09,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200100 40020 159.36 -361.89 17466 -17828 -17828 -0.00045717 -0.00053336 0.0007048 3.6014e+05 2024-05-08 07:45:24,762 INFO [main.py:798]
{rank 0/64} MD step = 200200 step time: 00:00:00.155228 Performance: 71.323 ns/day 0.336 hours/ns 4.127 steps/s 2024-05-08 07:45:31,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200200 40040 158.64 -206.13 17387 -17593 -17593 -0.00055241 -0.00068575 0.00087624 3.6033e+05 2024-05-08 07:45:46,789 INFO [main.py:798]
{rank 0/64} MD step = 200300 step time: 00:00:00.157270 Performance: 71.326 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-08 07:45:53,025 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200300 40060 158.66 -408.91 17389 -17798 -17798 -0.00080005 -0.00064766 0.00034288 3.6052e+05 2024-05-08 07:46:08,190 INFO [main.py:798]
{rank 0/64} MD step = 200400 step time: 00:00:00.169748 Performance: 71.330 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-08 07:46:14,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200400 40080 159.13 -362.16 17441 -17803 -17803 -0.00099053 -0.00080005 0.00036193 3.6072e+05 2024-05-08 07:46:30,635 INFO [main.py:798]
{rank 0/64} MD step = 200500 step time: 00:00:00.169148 Performance: 71.333 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-08 07:46:37,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200500 40100 161.86 -66.13 17740 -17806 -17806 -0.0012572 -0.00048574 0.00051431 3.6087e+05 2024-05-08 07:46:53,516 INFO [main.py:798]
{rank 0/64} MD step = 200600 step time: 00:00:00.171969 Performance: 71.335 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-08 07:47:00,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200600 40120 160.88 -193.1 17632 -17826 -17826 -0.00072385 -0.00068575 0.00051431 3.6103e+05 2024-05-08 07:47:16,268 INFO [main.py:798]
{rank 0/64} MD step = 200700 step time: 00:00:00.193962 Performance: 71.337 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-08 07:47:22,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200700 40140 160.94 -261.67 17639 -17901 -17901 -0.00060956 -0.00060956 0.00081909 3.6118e+05 2024-05-08 07:47:38,813 INFO [main.py:798]
{rank 0/64} MD step = 200800 step time: 00:00:00.165937 Performance: 71.340 ns/day 0.336 hours/ns 4.128 steps/s 2024-05-08 07:47:45,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200800 40160 161.8 -194.5 17734 -17928 -17928 -0.00041907 -0.00053336 0.00076195 3.6132e+05 2024-05-08 07:48:01,692 INFO [main.py:798]
{rank 0/64} MD step = 200900 step time: 00:00:00.165498 Performance: 71.342 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 07:48:07,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200900 40180 159.25 -237.92 17454 -17692 -17692 -0.00043812 -0.0007048 0.00043812 3.6157e+05 2024-05-08 07:48:23,317 INFO [main.py:798]
{rank 0/64} MD step = 201000 step time: 00:00:00.161738 Performance: 71.345 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 07:48:29,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201000 40200 161.69 -297.79 17721 -18019 -18019 -0.00064766 -0.00060956 0.00055241 3.6173e+05 2024-05-08 07:48:45,392 INFO [main.py:798]
{rank 0/64} MD step = 201100 step time: 00:00:00.167524 Performance: 71.349 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 07:48:51,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201100 40220 158.64 -314.08 17387 -17701 -17701 -0.00076195 -0.00045717 0.00083814 3.6191e+05 2024-05-08 07:49:06,370 INFO [main.py:798]
{rank 0/64} MD step = 201200 step time: 00:00:00.173453 Performance: 71.353 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 07:49:17,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201200 40240 161.48 -93.969 17699 -17793 -17793 -0.00060956 -0.00094291 0.00049527 3.621e+05 2024-05-08 07:49:33,450 INFO [main.py:798]
{rank 0/64} MD step = 201300 step time: 00:00:00.157242 Performance: 71.349 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 07:49:39,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201300 40260 158.55 -516.88 17377 -17894 -17894 -0.00076195 -0.00053336 0.00013334 3.6227e+05 2024-05-08 07:49:55,731 INFO [main.py:798]
{rank 0/64} MD step = 201400 step time: 00:00:00.168711 Performance: 71.352 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 07:50:01,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201400 40280 160.46 -163.19 17587 -17750 -17750 -0.00090481 -0.000781 0.00053336 3.625e+05 2024-05-08 07:50:16,569 INFO [main.py:798]
{rank 0/64} MD step = 201500 step time: 00:00:00.159449 Performance: 71.357 ns/day 0.336 hours/ns 4.129 steps/s 2024-05-08 07:50:23,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201500 40300 161.96 165.62 17750 -17585 -17585 -0.00026668 -0.00045717 0.00041907 3.6263e+05 2024-05-08 07:50:39,283 INFO [main.py:798]
{rank 0/64} MD step = 201600 step time: 00:00:00.160385 Performance: 71.359 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:50:44,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201600 40320 160.71 -348.39 17614 -17963 -17963 -0.00040002 -0.00038097 0.0010667 3.6279e+05 2024-05-08 07:51:00,086 INFO [main.py:798]
{rank 0/64} MD step = 201700 step time: 00:00:00.170378 Performance: 71.364 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:51:06,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201700 40340 159.42 -280.52 17472 -17753 -17753 -0.00041907 -0.00043812 0.00015239 3.6301e+05 2024-05-08 07:51:21,838 INFO [main.py:798]
{rank 0/64} MD step = 201800 step time: 00:00:00.165624 Performance: 71.368 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:51:27,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201800 40360 156.95 -579.37 17202 -17781 -17781 -0.00068575 -0.00098101 0.00076195 3.6318e+05 2024-05-08 07:51:43,891 INFO [main.py:798]
{rank 0/64} MD step = 201900 step time: 00:00:00.159345 Performance: 71.371 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:51:58,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 201900 40380 159.8 -109.4 17514 -17623 -17623 -0.00099053 -0.00076195 0.00057146 3.634e+05 2024-05-08 07:52:14,520 INFO [main.py:798]
{rank 0/64} MD step = 202000 step time: 00:00:00.166758 Performance: 71.361 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:52:21,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202000 40400 161.76 54.996 17729 -17674 -17674 -0.00034288 -0.00055241 0.0004286 3.6351e+05 2024-05-08 07:52:37,706 INFO [main.py:798]
{rank 0/64} MD step = 202100 step time: 00:00:00.163487 Performance: 71.363 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:52:42,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202100 40420 159.76 -208.6 17510 -17719 -17719 -0.0007048 -0.00057146 0.00083814 3.6373e+05 2024-05-08 07:52:58,621 INFO [main.py:798]
{rank 0/64} MD step = 202200 step time: 00:00:00.163226 Performance: 71.368 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:53:04,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202200 40440 161.81 37.73 17734 -17697 -17697 -0.00091434 -0.00051431 0.00094291 3.6391e+05 2024-05-08 07:53:20,871 INFO [main.py:798]
{rank 0/64} MD step = 202300 step time: 00:00:00.163925 Performance: 71.371 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:53:28,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202300 40460 159.98 -103.42 17534 -17638 -17638 -0.00028573 -0.00041907 0.00091434 3.6414e+05 2024-05-08 07:53:44,161 INFO [main.py:798]
{rank 0/64} MD step = 202400 step time: 00:00:00.163569 Performance: 71.372 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:53:50,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202400 40480 158.84 -273.68 17409 -17683 -17683 -0.0007429 -0.00080005 0.00050479 3.6429e+05 2024-05-08 07:54:07,189 INFO [main.py:798]
{rank 0/64} MD step = 202500 step time: 00:00:00.162774 Performance: 71.374 ns/day 0.336 hours/ns 4.130 steps/s 2024-05-08 07:54:12,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202500 40500 160.86 -6.1898 17630 -17637 -17637 -0.00096196 -0.00060003 0.00080005 3.6452e+05 2024-05-08 07:54:28,534 INFO [main.py:798]
{rank 0/64} MD step = 202600 step time: 00:00:00.161117 Performance: 71.378 ns/day 0.336 hours/ns 4.131 steps/s 2024-05-08 07:54:33,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202600 40520 159.05 -325.35 17433 -17758 -17758 -0.00049527 -0.00060956 0.00067623 3.647e+05 2024-05-08 07:54:49,802 INFO [main.py:798]
{rank 0/64} MD step = 202700 step time: 00:00:00.160325 Performance: 71.382 ns/day 0.336 hours/ns 4.131 steps/s 2024-05-08 07:54:55,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202700 40540 161.13 107.31 17660 -17552 -17552 -0.00037145 -0.00034764 0.00091434 3.6485e+05 2024-05-08 07:55:11,517 INFO [main.py:798]
{rank 0/64} MD step = 202800 step time: 00:00:00.142123 Performance: 71.386 ns/day 0.336 hours/ns 4.131 steps/s 2024-05-08 07:55:18,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202800 40560 161.25 -135.18 17673 -17809 -17809 -0.00052384 -0.00091434 0.00044764 3.6502e+05 2024-05-08 07:55:34,065 INFO [main.py:798]
{rank 0/64} MD step = 202900 step time: 00:00:00.162571 Performance: 71.388 ns/day 0.336 hours/ns 4.131 steps/s 2024-05-08 07:55:39,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202900 40580 159.55 -342.63 17487 -17830 -17830 -0.00049527 -0.00091434 0.00044764 3.652e+05 2024-05-08 07:55:55,404 INFO [main.py:798]
{rank 0/64} MD step = 203000 step time: 00:00:00.161399 Performance: 71.392 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-08 07:56:02,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203000 40600 158.57 -520.77 17379 -17900 -17900 -0.00080957 -0.00041907 0.00060956 3.6536e+05 2024-05-08 07:56:18,963 INFO [main.py:798]
{rank 0/64} MD step = 203100 step time: 00:00:00.164004 Performance: 71.393 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-08 07:56:24,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203100 40620 158.89 -474.02 17414 -17888 -17888 -0.00045717 -0.00087624 0.00040002 3.6549e+05 2024-05-08 07:56:40,473 INFO [main.py:798]
{rank 0/64} MD step = 203200 step time: 00:00:00.158448 Performance: 71.397 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-08 07:56:47,164 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203200 40640 159.68 -201.61 17501 -17703 -17703 -0.00068575 -0.00045717 0.00057146 3.6573e+05 2024-05-08 07:57:03,117 INFO [main.py:798]
{rank 0/64} MD step = 203300 step time: 00:00:00.153771 Performance: 71.399 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-08 07:57:09,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203300 40660 158.76 -275.77 17400 -17676 -17676 -0.00049527 -0.00080005 0.00030478 3.6596e+05 2024-05-08 07:57:25,378 INFO [main.py:798]
{rank 0/64} MD step = 203400 step time: 00:00:00.154839 Performance: 71.402 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-08 07:57:31,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203400 40680 157.36 -642.99 17246 -17889 -17889 -0.00043812 -0.00075242 0.00038097 3.6611e+05 2024-05-08 07:57:47,912 INFO [main.py:798]
{rank 0/64} MD step = 203500 step time: 00:00:00.153108 Performance: 71.405 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-08 07:57:53,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203500 40700 157.88 -562.36 17304 -17866 -17866 -0.00072385 -0.00068575 0.00053336 3.6629e+05 2024-05-08 07:58:10,198 INFO [main.py:798]
{rank 0/64} MD step = 203600 step time: 00:00:00.157109 Performance: 71.407 ns/day 0.336 hours/ns 4.132 steps/s 2024-05-08 07:58:16,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203600 40720 160.31 -120.15 17570 -17690 -17690 -0.00060956 -0.00017144 0.0007048 3.6649e+05 2024-05-08 07:58:32,642 INFO [main.py:798]
{rank 0/64} MD step = 203700 step time: 00:00:00.163828 Performance: 71.410 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-08 07:58:39,404 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203700 40740 160.28 -70.377 17567 -17638 -17638 -0.00093339 -0.00036193 0.00059527 3.6672e+05 2024-05-08 07:58:55,700 INFO [main.py:798]
{rank 0/64} MD step = 203800 step time: 00:00:00.153305 Performance: 71.412 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-08 07:59:04,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203800 40760 159.4 -420.41 17471 -17891 -17891 -0.00045717 -0.00038097 0.0006667 3.6685e+05 2024-05-08 07:59:20,258 INFO [main.py:798]
{rank 0/64} MD step = 203900 step time: 00:00:00.155827 Performance: 71.411 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-08 07:59:26,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203900 40780 160.14 -81.51 17552 -17633 -17633 -0.00091434 -0.00072385 0.00064766 3.6708e+05 2024-05-08 07:59:42,461 INFO [main.py:798]
{rank 0/64} MD step = 204000 step time: 00:00:00.155912 Performance: 71.414 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-08 07:59:48,111 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204000 40800 160.22 -157.87 17561 -17719 -17719 -0.00051431 -0.00083814 0.00040002 3.6723e+05 2024-05-08 08:00:03,910 INFO [main.py:798]
{rank 0/64} MD step = 204100 step time: 00:00:00.157247 Performance: 71.418 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-08 08:00:10,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204100 40820 158.97 -354.98 17423 -17778 -17778 -0.00080005 -0.00087624 0.00060956 3.6743e+05 2024-05-08 08:00:26,565 INFO [main.py:798]
{rank 0/64} MD step = 204200 step time: 00:00:00.161944 Performance: 71.420 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-08 08:00:35,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204200 40840 159.87 -257.7 17522 -17779 -17779 -0.00040002 -0.00038097 0.00096196 3.6758e+05 2024-05-08 08:00:51,226 INFO [main.py:798]
{rank 0/64} MD step = 204300 step time: 00:00:00.155955 Performance: 71.420 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-08 08:00:56,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204300 40860 158.61 -320.57 17384 -17705 -17705 -0.00077147 -0.0008429 0.00038097 3.6775e+05 2024-05-08 08:01:12,832 INFO [main.py:798]
{rank 0/64} MD step = 204400 step time: 00:00:00.159116 Performance: 71.423 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-08 08:01:18,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204400 40880 161.15 38.286 17662 -17624 -17624 -0.00080005 -0.0010477 0.00053336 3.6793e+05 2024-05-08 08:01:35,220 INFO [main.py:798]
{rank 0/64} MD step = 204500 step time: 00:00:00.155947 Performance: 71.426 ns/day 0.336 hours/ns 4.133 steps/s 2024-05-08 08:01:40,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204500 40900 159.29 -70.951 17459 -17530 -17530 -0.00022858 -0.00080005 0.00043812 3.6816e+05 2024-05-08 08:01:57,098 INFO [main.py:798]
{rank 0/64} MD step = 204600 step time: 00:00:00.151958 Performance: 71.429 ns/day 0.336 hours/ns 4.134 steps/s 2024-05-08 08:02:02,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204600 40920 161.5 118.61 17701 -17583 -17583 -0.00080005 -0.00080005 0.00040955 3.6829e+05 2024-05-08 08:02:19,199 INFO [main.py:798]
{rank 0/64} MD step = 204700 step time: 00:00:00.157005 Performance: 71.432 ns/day 0.336 hours/ns 4.134 steps/s 2024-05-08 08:02:24,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204700 40940 161.32 57.264 17681 -17623 -17623 -0.00064289 -0.00059051 0.00095243 3.6845e+05 2024-05-08 08:02:41,083 INFO [main.py:798]
{rank 0/64} MD step = 204800 step time: 00:00:00.163405 Performance: 71.436 ns/day 0.336 hours/ns 4.134 steps/s 2024-05-08 08:02:46,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204800 40960 159.52 -368.26 17484 -17852 -17852 -0.00053336 -0.00087624 0.00068575 3.6861e+05 2024-05-08 08:03:02,887 INFO [main.py:798]
{rank 0/64} MD step = 204900 step time: 00:00:00.162563 Performance: 71.439 ns/day 0.336 hours/ns 4.134 steps/s 2024-05-08 08:03:07,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 204900 40980 161.94 90.84 17749 -17658 -17658 -0.00054289 -0.00072385 0.00057146 3.6883e+05 2024-05-08 08:03:23,933 INFO [main.py:798]
{rank 0/64} MD step = 205000 step time: 00:00:00.161067 Performance: 71.444 ns/day 0.336 hours/ns 4.134 steps/s 2024-05-08 08:03:29,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205000 41000 159.41 -354.41 17471 -17825 -17825 -0.00057146 -0.00064766 0.00057146 3.6898e+05 2024-05-08 08:03:45,729 INFO [main.py:798]
{rank 0/64} MD step = 205100 step time: 00:00:00.159634 Performance: 71.447 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 08:03:50,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205100 41020 157.8 -362.96 17295 -17658 -17658 -0.00054289 -0.00091434 0.00087624 3.6918e+05 2024-05-08 08:04:06,791 INFO [main.py:798]
{rank 0/64} MD step = 205200 step time: 00:00:00.163203 Performance: 71.451 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 08:04:11,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205200 41040 160.93 -164.13 17638 -17802 -17802 -0.00047622 -0.0010477 0.00051431 3.6936e+05 2024-05-08 08:04:27,495 INFO [main.py:798]
{rank 0/64} MD step = 205300 step time: 00:00:00.150745 Performance: 71.456 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 08:04:33,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205300 41060 160.76 -40.449 17619 -17660 -17660 -0.00057146 -0.00053336 0.00047146 3.6955e+05 2024-05-08 08:04:49,395 INFO [main.py:798]
{rank 0/64} MD step = 205400 step time: 00:00:00.157394 Performance: 71.460 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 08:04:55,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205400 41080 160.94 -194.23 17639 -17833 -17833 -0.00084767 -0.00055241 0.00032383 3.6979e+05 2024-05-08 08:05:12,270 INFO [main.py:798]
{rank 0/64} MD step = 205500 step time: 00:00:00.156104 Performance: 71.462 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 08:05:18,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205500 41100 161.36 -41.89 17686 -17728 -17728 -0.00069528 -0.00064766 0.00080005 3.6998e+05 2024-05-08 08:05:34,513 INFO [main.py:798]
{rank 0/64} MD step = 205600 step time: 00:00:00.152891 Performance: 71.464 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 08:05:39,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205600 41120 159.48 -241.47 17479 -17721 -17721 -0.00068575 -0.00076195 0.00076195 3.7011e+05 2024-05-08 08:05:56,316 INFO [main.py:798]
{rank 0/64} MD step = 205700 step time: 00:00:00.199253 Performance: 71.468 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 08:06:01,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205700 41140 160.7 -145.62 17612 -17758 -17758 -0.00058099 -0.00062861 0.00087624 3.7027e+05 2024-05-08 08:06:17,736 INFO [main.py:798]
{rank 0/64} MD step = 205800 step time: 00:00:00.162383 Performance: 71.472 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 08:06:22,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205800 41160 158.85 -341.82 17410 -17752 -17752 -0.00054289 -0.00041907 0.00087624 3.7043e+05 2024-05-08 08:06:39,456 INFO [main.py:798]
{rank 0/64} MD step = 205900 step time: 00:00:00.169913 Performance: 71.475 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 08:06:44,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205900 41180 159.22 -328.52 17451 -17780 -17780 -0.00085719 -0.00076195 0.00054289 3.7063e+05 2024-05-08 08:07:00,844 INFO [main.py:798]
{rank 0/64} MD step = 206000 step time: 00:00:00.162311 Performance: 71.479 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:07:06,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206000 41200 158.69 -241.02 17392 -17633 -17633 -0.00065718 -0.00057146 0.00059051 3.7088e+05 2024-05-08 08:07:23,018 INFO [main.py:798]
{rank 0/64} MD step = 206100 step time: 00:00:00.163889 Performance: 71.482 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:07:29,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206100 41220 159.33 -390.43 17463 -17854 -17854 -0.0007048 -0.00080005 0.00076195 3.7105e+05 2024-05-08 08:07:45,210 INFO [main.py:798]
{rank 0/64} MD step = 206200 step time: 00:00:00.163735 Performance: 71.485 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:07:58,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206200 41240 162.62 -68.785 17823 -17892 -17892 -0.00060956 -0.00080005 0.00091434 3.7129e+05 2024-05-08 08:08:14,110 INFO [main.py:798]
{rank 0/64} MD step = 206300 step time: 00:00:00.154469 Performance: 71.478 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 08:08:21,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206300 41260 161.46 -53.589 17697 -17750 -17750 -0.00064766 -0.00038097 0.00043812 3.7149e+05 2024-05-08 08:08:36,452 INFO [main.py:798]
{rank 0/64} MD step = 206400 step time: 00:00:00.165248 Performance: 71.481 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:08:42,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206400 41280 159.55 -411.32 17487 -17899 -17899 -0.00025716 -0.00038097 0.00040002 3.7164e+05 2024-05-08 08:08:57,891 INFO [main.py:798]
{rank 0/64} MD step = 206500 step time: 00:00:00.153871 Performance: 71.485 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:09:03,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206500 41300 158.34 -544.89 17354 -17899 -17899 -0.00076195 -0.00051431 0.00037145 3.7184e+05 2024-05-08 08:09:19,500 INFO [main.py:798]
{rank 0/64} MD step = 206600 step time: 00:00:00.172161 Performance: 71.488 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:09:24,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206600 41320 160.25 -11.265 17564 -17575 -17575 -0.00047622 -0.0007429 0.00068575 3.7203e+05 2024-05-08 08:09:40,882 INFO [main.py:798]
{rank 0/64} MD step = 206700 step time: 00:00:00.163127 Performance: 71.492 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:09:58,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206700 41340 159.79 -295.39 17513 -17809 -17809 -0.00034288 -0.00060956 0.0004286 3.7218e+05 2024-05-08 08:10:14,950 INFO [main.py:798]
{rank 0/64} MD step = 206800 step time: 00:00:00.169127 Performance: 71.478 ns/day 0.336 hours/ns 4.136 steps/s 2024-05-08 08:10:20,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206800 41360 160.22 -78.611 17560 -17639 -17639 -0.00064766 -0.00087624 0.00064766 3.7235e+05 2024-05-08 08:10:36,402 INFO [main.py:798]
{rank 0/64} MD step = 206900 step time: 00:00:00.178476 Performance: 71.482 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:10:42,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 206900 41380 158.74 -401.33 17398 -17800 -17800 -0.00055241 -0.00068575 0.00064766 3.7253e+05 2024-05-08 08:10:58,995 INFO [main.py:798]
{rank 0/64} MD step = 207000 step time: 00:00:00.165221 Performance: 71.484 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:11:04,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207000 41400 162.57 97.782 17817 -17720 -17720 -0.00068575 -0.00072385 0.00091434 3.7271e+05 2024-05-08 08:11:21,131 INFO [main.py:798]
{rank 0/64} MD step = 207100 step time: 00:00:00.166561 Performance: 71.487 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:11:26,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207100 41420 160.11 -160.02 17549 -17709 -17709 -0.00049527 -0.0006667 0.00099053 3.7288e+05 2024-05-08 08:11:42,694 INFO [main.py:798]
{rank 0/64} MD step = 207200 step time: 00:00:00.159773 Performance: 71.491 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:11:47,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207200 41440 159.15 -302.98 17443 -17746 -17746 -0.00083814 -0.00059051 0.00085719 3.7305e+05 2024-05-08 08:12:04,089 INFO [main.py:798]
{rank 0/64} MD step = 207300 step time: 00:00:00.163853 Performance: 71.495 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:12:10,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207300 41460 160.51 -357.06 17592 -17949 -17949 -0.0007048 -0.00060956 0.00083814 3.732e+05 2024-05-08 08:12:24,830 INFO [main.py:798]
{rank 0/64} MD step = 207400 step time: 00:00:00.159545 Performance: 71.500 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 08:12:31,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207400 41480 160.75 -109.15 17618 -17727 -17727 -0.00099053 -0.000781 0.00019049 3.7338e+05 2024-05-08 08:12:46,916 INFO [main.py:798]
{rank 0/64} MD step = 207500 step time: 00:00:00.160946 Performance: 71.503 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 08:12:58,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207500 41500 159.37 -430.63 17467 -17898 -17898 -0.00068575 -0.00038097 0.00083814 3.736e+05 2024-05-08 08:13:13,392 INFO [main.py:798]
{rank 0/64} MD step = 207600 step time: 00:00:00.141128 Performance: 71.500 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 08:13:26,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207600 41520 160.59 -178.68 17600 -17779 -17779 -0.00060956 -0.00059051 0.00076195 3.7378e+05 2024-05-08 08:13:42,158 INFO [main.py:798]
{rank 0/64} MD step = 207700 step time: 00:00:00.157802 Performance: 71.493 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:13:53,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207700 41540 160.97 -88.641 17642 -17731 -17731 -0.00060956 -0.00060956 0.00056194 3.7393e+05 2024-05-08 08:14:07,860 INFO [main.py:798]
{rank 0/64} MD step = 207800 step time: 00:00:00.160775 Performance: 71.491 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:14:16,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207800 41560 161.79 169.14 17732 -17563 -17563 -0.00080957 -0.00055241 0.00083814 3.7413e+05 2024-05-08 08:14:32,470 INFO [main.py:798]
{rank 0/64} MD step = 207900 step time: 00:00:00.158347 Performance: 71.490 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:14:38,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207900 41580 160.99 4.8416 17645 -17640 -17640 -0.00068575 -0.0007048 0.00038097 3.7427e+05 2024-05-08 08:14:54,264 INFO [main.py:798]
{rank 0/64} MD step = 208000 step time: 00:00:00.152731 Performance: 71.494 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:15:03,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208000 41600 161.64 -110.44 17716 -17827 -17827 -0.00085719 -0.00057146 0.00053336 3.7445e+05 2024-05-08 08:15:19,786 INFO [main.py:798]
{rank 0/64} MD step = 208100 step time: 00:00:00.166942 Performance: 71.492 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:15:27,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208100 41620 158.12 -250.19 17330 -17580 -17580 -0.0007429 -0.00064766 0.00034288 3.7462e+05 2024-05-08 08:15:44,013 INFO [main.py:798]
{rank 0/64} MD step = 208200 step time: 00:00:00.162136 Performance: 71.492 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:15:50,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208200 41640 159.72 -277.1 17505 -17782 -17782 -0.00060956 -0.00040955 0.00068575 3.7477e+05 2024-05-08 08:16:07,197 INFO [main.py:798]
{rank 0/64} MD step = 208300 step time: 00:00:00.164029 Performance: 71.493 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:16:13,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208300 41660 157.64 -362.89 17278 -17641 -17641 -0.00059051 -0.00053336 0.00049527 3.7496e+05 2024-05-08 08:16:29,716 INFO [main.py:798]
{rank 0/64} MD step = 208400 step time: 00:00:00.152218 Performance: 71.495 ns/day 0.336 hours/ns 4.137 steps/s 2024-05-08 08:16:35,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208400 41680 159.22 -346.71 17451 -17797 -17797 -0.00049527 -0.00076195 0.00064766 3.7513e+05 2024-05-08 08:16:52,332 INFO [main.py:798]
{rank 0/64} MD step = 208500 step time: 00:00:00.157013 Performance: 71.498 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 08:17:00,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208500 41700 161.67 -39.534 17719 -17759 -17759 -0.00083814 -0.00053336 0.00060956 3.7534e+05 2024-05-08 08:17:16,587 INFO [main.py:798]
{rank 0/64} MD step = 208600 step time: 00:00:00.147714 Performance: 71.497 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 08:17:24,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208600 41720 159.66 -154.29 17499 -17653 -17653 -0.00053336 -0.00082862 0.00059051 3.7557e+05 2024-05-08 08:17:40,312 INFO [main.py:798]
{rank 0/64} MD step = 208700 step time: 00:00:00.140229 Performance: 71.498 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 08:17:46,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208700 41740 158.02 -275.88 17319 -17595 -17595 -0.00045717 -0.00060956 0.00068575 3.7578e+05 2024-05-08 08:18:02,694 INFO [main.py:798]
{rank 0/64} MD step = 208800 step time: 00:00:00.141517 Performance: 71.501 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 08:18:08,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208800 41760 158.96 -400.83 17422 -17823 -17823 -0.00051431 -0.00045717 0.00024763 3.7589e+05 2024-05-08 08:18:23,615 INFO [main.py:798]
{rank 0/64} MD step = 208900 step time: 00:00:00.157452 Performance: 71.505 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 08:18:29,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208900 41780 162.89 194.09 17853 -17659 -17659 -0.0006667 -0.00089529 0.00076195 3.7607e+05 2024-05-08 08:18:45,965 INFO [main.py:798]
{rank 0/64} MD step = 209000 step time: 00:00:00.155628 Performance: 71.508 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 08:18:50,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209000 41800 161.05 -66.537 17651 -17718 -17718 -0.00072385 -0.00049527 0.00043812 3.7624e+05 2024-05-08 08:19:06,626 INFO [main.py:798]
{rank 0/64} MD step = 209100 step time: 00:00:00.156635 Performance: 71.513 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 08:19:11,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209100 41820 160.77 -26.574 17620 -17647 -17647 -0.00051431 -0.00049527 0.00030478 3.7643e+05 2024-05-08 08:19:27,750 INFO [main.py:798]
{rank 0/64} MD step = 209200 step time: 00:00:00.157957 Performance: 71.517 ns/day 0.336 hours/ns 4.139 steps/s 2024-05-08 08:19:32,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209200 41840 159.22 -133 17451 -17584 -17584 -0.00056194 -0.00080005 0.00058099 3.7661e+05 2024-05-08 08:19:48,551 INFO [main.py:798]
{rank 0/64} MD step = 209300 step time: 00:00:00.157205 Performance: 71.522 ns/day 0.336 hours/ns 4.139 steps/s 2024-05-08 08:19:52,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209300 41860 162.44 268.98 17804 -17535 -17535 -0.0007429 -0.00080005 0.00064766 3.7681e+05 2024-05-08 08:20:09,386 INFO [main.py:798]
{rank 0/64} MD step = 209400 step time: 00:00:00.151973 Performance: 71.527 ns/day 0.336 hours/ns 4.139 steps/s 2024-05-08 08:20:14,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209400 41880 161.57 46.334 17708 -17662 -17662 -0.00030478 -0.00051431 0.00045717 3.7696e+05 2024-05-08 08:20:30,970 INFO [main.py:798]
{rank 0/64} MD step = 209500 step time: 00:00:00.151804 Performance: 71.530 ns/day 0.336 hours/ns 4.139 steps/s 2024-05-08 08:20:35,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209500 41900 159.97 -190.82 17533 -17724 -17724 -0.00083814 -0.00067623 0.00047622 3.7715e+05 2024-05-08 08:20:52,637 INFO [main.py:798]
{rank 0/64} MD step = 209600 step time: 00:00:00.152171 Performance: 71.534 ns/day 0.336 hours/ns 4.140 steps/s 2024-05-08 08:20:58,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209600 41920 160.82 20.811 17626 -17606 -17606 -0.00051431 -0.00068575 0.00080005 3.7734e+05 2024-05-08 08:21:14,859 INFO [main.py:798]
{rank 0/64} MD step = 209700 step time: 00:00:00.159819 Performance: 71.536 ns/day 0.335 hours/ns 4.140 steps/s 2024-05-08 08:21:21,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209700 41940 159.85 -287.53 17519 -17807 -17807 -0.00060956 -0.00073814 0.00079052 3.775e+05 2024-05-08 08:21:37,253 INFO [main.py:798]
{rank 0/64} MD step = 209800 step time: 00:00:00.162880 Performance: 71.539 ns/day 0.335 hours/ns 4.140 steps/s 2024-05-08 08:21:42,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209800 41960 161.32 56.142 17681 -17624 -17624 -0.00051431 -0.00080005 0.00079052 3.7774e+05 2024-05-08 08:21:58,629 INFO [main.py:798]
{rank 0/64} MD step = 209900 step time: 00:00:00.147457 Performance: 71.543 ns/day 0.335 hours/ns 4.140 steps/s 2024-05-08 08:22:05,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209900 41980 159.79 -359.37 17514 -17873 -17873 -0.0011239 -0.00068575 0.0007048 3.7791e+05 2024-05-08 08:22:22,014 INFO [main.py:798]
{rank 0/64} MD step = 210000 step time: 00:00:00.159422 Performance: 71.544 ns/day 0.335 hours/ns 4.140 steps/s 2024-05-08 08:22:28,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210000 42000 160.01 -300.24 17537 -17838 -17838 -0.00080005 -0.0006667 0.00082862 3.7811e+05 2024-05-08 08:22:43,730 INFO [main.py:798]
{rank 0/64} MD step = 210100 step time: 00:00:00.155819 Performance: 71.547 ns/day 0.335 hours/ns 4.140 steps/s 2024-05-08 08:22:49,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210100 42020 159.35 -200.98 17465 -17666 -17666 -0.00057146 -0.00068575 0.00062861 3.7827e+05 2024-05-08 08:23:05,529 INFO [main.py:798]
{rank 0/64} MD step = 210200 step time: 00:00:00.157556 Performance: 71.551 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-08 08:23:11,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210200 42040 161.8 -47.68 17733 -17781 -17781 -0.00087624 -0.00032383 0.00089529 3.784e+05 2024-05-08 08:23:27,344 INFO [main.py:798]
{rank 0/64} MD step = 210300 step time: 00:00:00.157415 Performance: 71.554 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-08 08:23:32,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210300 42060 161.75 259.07 17728 -17469 -17469 -0.00072385 -0.00034288 0.00055241 3.7859e+05 2024-05-08 08:23:48,672 INFO [main.py:798]
{rank 0/64} MD step = 210400 step time: 00:00:00.155961 Performance: 71.558 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-08 08:23:55,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210400 42080 161.1 -134.82 17657 -17792 -17792 -0.00049527 -0.00095243 0.00049527 3.788e+05 2024-05-08 08:24:11,580 INFO [main.py:798]
{rank 0/64} MD step = 210500 step time: 00:00:00.159290 Performance: 71.560 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-08 08:24:17,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210500 42100 158.61 -261.55 17383 -17645 -17645 -0.0006667 -0.00032383 0.00045717 3.7905e+05 2024-05-08 08:24:33,382 INFO [main.py:798]
{rank 0/64} MD step = 210600 step time: 00:00:00.162865 Performance: 71.563 ns/day 0.335 hours/ns 4.141 steps/s 2024-05-08 08:24:38,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210600 42120 161.6 -2.2506 17711 -17713 -17713 -0.00044764 -0.00049527 0.00055241 3.792e+05 2024-05-08 08:24:54,100 INFO [main.py:798]
{rank 0/64} MD step = 210700 step time: 00:00:00.155336 Performance: 71.568 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 08:24:59,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210700 42140 159.85 -131.07 17519 -17650 -17650 -0.00049527 -0.00072385 0.00085719 3.7938e+05 2024-05-08 08:25:15,369 INFO [main.py:798]
{rank 0/64} MD step = 210800 step time: 00:00:00.156134 Performance: 71.572 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 08:25:21,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210800 42160 160.56 -97.276 17598 -17695 -17695 -0.00040002 -0.00069528 0.00049527 3.7954e+05 2024-05-08 08:25:37,608 INFO [main.py:798]
{rank 0/64} MD step = 210900 step time: 00:00:00.152836 Performance: 71.575 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 08:25:43,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210900 42180 159.91 -25.497 17526 -17551 -17551 -0.00049527 -0.00095243 0.00062861 3.7981e+05 2024-05-08 08:25:59,323 INFO [main.py:798]
{rank 0/64} MD step = 211000 step time: 00:00:00.154273 Performance: 71.578 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 08:26:07,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211000 42200 159.63 -199.7 17495 -17695 -17695 -0.00080005 -0.00072385 0.00062861 3.7988e+05 2024-05-08 08:26:23,415 INFO [main.py:798]
{rank 0/64} MD step = 211100 step time: 00:00:00.145988 Performance: 71.578 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 08:26:30,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211100 42220 160.9 -383.4 17634 -18018 -18018 -0.00096196 -0.00095243 3.8097e-05 3.8011e+05 2024-05-08 08:26:46,299 INFO [main.py:798]
{rank 0/64} MD step = 211200 step time: 00:00:00.188622 Performance: 71.580 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 08:26:53,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211200 42240 162.43 -93.824 17803 -17897 -17897 -0.00057146 -0.00049527 0.00083814 3.8029e+05 2024-05-08 08:27:08,770 INFO [main.py:798]
{rank 0/64} MD step = 211300 step time: 00:00:00.145978 Performance: 71.582 ns/day 0.335 hours/ns 4.142 steps/s 2024-05-08 08:27:14,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211300 42260 160.01 -128.45 17538 -17666 -17666 -0.00043812 -0.00049527 0.00091434 3.8048e+05 2024-05-08 08:27:30,069 INFO [main.py:798]
{rank 0/64} MD step = 211400 step time: 00:00:00.156223 Performance: 71.586 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-08 08:27:38,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211400 42280 162.07 -117.19 17763 -17880 -17880 -0.00095243 -0.00099053 0.00064766 3.8064e+05 2024-05-08 08:27:54,618 INFO [main.py:798]
{rank 0/64} MD step = 211500 step time: 00:00:00.157620 Performance: 71.586 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-08 08:27:59,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211500 42300 159.96 -102.4 17532 -17634 -17634 -0.00091434 -0.000781 0.00087624 3.808e+05 2024-05-08 08:28:15,095 INFO [main.py:798]
{rank 0/64} MD step = 211600 step time: 00:00:00.144437 Performance: 71.591 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-08 08:28:20,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211600 42320 160.44 -104.82 17585 -17690 -17690 -0.00080005 -0.00060956 0.00085719 3.8097e+05 2024-05-08 08:28:37,127 INFO [main.py:798]
{rank 0/64} MD step = 211700 step time: 00:00:00.162335 Performance: 71.594 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-08 08:28:42,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211700 42340 161.4 94.586 17690 -17595 -17595 -0.00065718 -0.00064766 0.00068575 3.8117e+05 2024-05-08 08:28:59,001 INFO [main.py:798]
{rank 0/64} MD step = 211800 step time: 00:00:00.165036 Performance: 71.597 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-08 08:29:04,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211800 42360 159.57 -286.08 17490 -17776 -17776 -0.00043812 -0.00064766 0.00020954 3.8133e+05 2024-05-08 08:29:20,772 INFO [main.py:798]
{rank 0/64} MD step = 211900 step time: 00:00:00.164588 Performance: 71.600 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-08 08:29:28,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211900 42380 161.64 -74.084 17716 -17790 -17790 -0.00072385 -0.00053336 0.00053336 3.8148e+05 2024-05-08 08:29:44,909 INFO [main.py:798]
{rank 0/64} MD step = 212000 step time: 00:00:00.174442 Performance: 71.600 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-08 08:29:50,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212000 42400 159.6 -389.33 17492 -17882 -17882 -0.00068575 -0.00045717 0.00034288 3.8166e+05 2024-05-08 08:30:06,674 INFO [main.py:798]
{rank 0/64} MD step = 212100 step time: 00:00:00.175575 Performance: 71.603 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-08 08:30:13,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212100 42420 160.31 -108.66 17571 -17679 -17679 -0.00062861 -0.00080005 0.00034288 3.8183e+05 2024-05-08 08:30:29,697 INFO [main.py:798]
{rank 0/64} MD step = 212200 step time: 00:00:00.166179 Performance: 71.605 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-08 08:30:36,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212200 42440 160.29 -152.48 17568 -17721 -17721 -0.00045717 -0.00065242 0.00064766 3.8198e+05 2024-05-08 08:30:52,083 INFO [main.py:798]
{rank 0/64} MD step = 212300 step time: 00:00:00.166698 Performance: 71.607 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-08 08:30:59,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212300 42460 161.2 -73.795 17668 -17742 -17742 -0.00053336 -0.00076195 0.00049527 3.8222e+05 2024-05-08 08:31:14,620 INFO [main.py:798]
{rank 0/64} MD step = 212400 step time: 00:00:00.152255 Performance: 71.610 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-08 08:31:21,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212400 42480 160.23 -108.45 17562 -17670 -17670 -0.00023811 -0.00080005 0.00036669 3.8237e+05 2024-05-08 08:31:36,482 INFO [main.py:798]
{rank 0/64} MD step = 212500 step time: 00:00:00.148365 Performance: 71.613 ns/day 0.335 hours/ns 4.144 steps/s 2024-05-08 08:31:42,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212500 42500 159.52 -447.52 17483 -17931 -17931 -0.00076195 -0.00049527 0.00072385 3.8257e+05 2024-05-08 08:31:57,377 INFO [main.py:798]
{rank 0/64} MD step = 212600 step time: 00:00:00.149944 Performance: 71.617 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 08:32:03,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212600 42520 160.2 -331.09 17558 -17889 -17889 -0.00038097 -0.00086672 0.00045717 3.8274e+05 2024-05-08 08:32:18,600 INFO [main.py:798]
{rank 0/64} MD step = 212700 step time: 00:00:00.136033 Performance: 71.621 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 08:32:28,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212700 42540 158.7 -362.07 17393 -17756 -17756 -0.00038097 -0.00076195 0.00061908 3.8298e+05 2024-05-08 08:32:44,066 INFO [main.py:798]
{rank 0/64} MD step = 212800 step time: 00:00:00.152539 Performance: 71.619 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 08:32:49,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212800 42560 158.95 -397.64 17421 -17819 -17819 -0.0003905 -0.00083814 0.00076195 3.8315e+05 2024-05-08 08:33:05,870 INFO [main.py:798]
{rank 0/64} MD step = 212900 step time: 00:00:00.151923 Performance: 71.623 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 08:33:12,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212900 42580 159.42 -332.61 17472 -17805 -17805 -0.00033335 -0.00083814 0.00057146 3.8336e+05 2024-05-08 08:33:28,649 INFO [main.py:798]
{rank 0/64} MD step = 213000 step time: 00:00:00.147130 Performance: 71.625 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 08:33:35,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213000 42600 158.97 -255.91 17423 -17679 -17679 -0.00037145 -0.00087624 0.00064766 3.8359e+05 2024-05-08 08:33:51,203 INFO [main.py:798]
{rank 0/64} MD step = 213100 step time: 00:00:00.148144 Performance: 71.627 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 08:33:58,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213100 42620 160.5 24.886 17591 -17566 -17566 -0.00066194 -0.00038097 0.00045717 3.8377e+05 2024-05-08 08:34:14,657 INFO [main.py:798]
{rank 0/64} MD step = 213200 step time: 00:00:00.154191 Performance: 71.628 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 08:34:20,656 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213200 42640 160.43 -91.453 17584 -17675 -17675 -0.00068575 -0.00062861 0.00064766 3.8402e+05 2024-05-08 08:34:36,756 INFO [main.py:798]
{rank 0/64} MD step = 213300 step time: 00:00:00.156451 Performance: 71.631 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 08:34:42,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213300 42660 159.91 -295.38 17526 -17821 -17821 -0.00099053 -0.0010286 0.00053336 3.8417e+05 2024-05-08 08:34:58,831 INFO [main.py:798]
{rank 0/64} MD step = 213400 step time: 00:00:00.157103 Performance: 71.633 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 08:35:07,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213400 42680 159.84 -429.52 17519 -17949 -17949 -0.00060956 -0.00087624 0.00057146 3.8431e+05 2024-05-08 08:35:24,066 INFO [main.py:798]
{rank 0/64} MD step = 213500 step time: 00:00:00.166789 Performance: 71.632 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 08:35:31,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213500 42700 160.51 -81.774 17592 -17674 -17674 -0.00060956 -0.00087624 0.00053336 3.8445e+05 2024-05-08 08:35:47,051 INFO [main.py:798]
{rank 0/64} MD step = 213600 step time: 00:00:00.166897 Performance: 71.633 ns/day 0.335 hours/ns 4.145 steps/s 2024-05-08 08:35:50,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213600 42720 160.31 -16.734 17570 -17587 -17587 -0.00034288 -0.00095243 0.00081909 3.8467e+05 2024-05-08 08:36:07,613 INFO [main.py:798]
{rank 0/64} MD step = 213700 step time: 00:00:00.146529 Performance: 71.638 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:36:15,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213700 42740 158.88 -354.66 17413 -17768 -17768 -0.00085719 -0.00034288 0.00070004 3.848e+05 2024-05-08 08:36:31,484 INFO [main.py:798]
{rank 0/64} MD step = 213800 step time: 00:00:00.153230 Performance: 71.639 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:36:37,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213800 42760 158.35 -410.34 17356 -17766 -17766 -0.00015239 -0.00053336 0.00072385 3.8493e+05 2024-05-08 08:36:53,016 INFO [main.py:798]
{rank 0/64} MD step = 213900 step time: 00:00:00.141517 Performance: 71.642 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:37:00,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213900 42780 160.03 -274 17540 -17814 -17814 -0.00084767 -0.00080005 0.00081909 3.8512e+05 2024-05-08 08:37:16,313 INFO [main.py:798]
{rank 0/64} MD step = 214000 step time: 00:00:00.154454 Performance: 71.643 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:37:22,460 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214000 42800 159.58 -138.65 17490 -17629 -17629 -0.000781 -0.00086672 0.00059051 3.8532e+05 2024-05-08 08:37:38,738 INFO [main.py:798]
{rank 0/64} MD step = 214100 step time: 00:00:00.143619 Performance: 71.646 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:37:44,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214100 42820 162.88 171.16 17852 -17681 -17681 -0.00057146 -0.00057146 0.00064766 3.8556e+05 2024-05-08 08:38:00,709 INFO [main.py:798]
{rank 0/64} MD step = 214200 step time: 00:00:00.149123 Performance: 71.649 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:38:06,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214200 42840 161.2 -93.918 17668 -17762 -17762 -0.00089529 -0.00038097 0.00072385 3.8572e+05 2024-05-08 08:38:23,203 INFO [main.py:798]
{rank 0/64} MD step = 214300 step time: 00:00:00.147032 Performance: 71.651 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:38:36,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214300 42860 158.98 -431.66 17424 -17856 -17856 -0.00081433 -0.00076195 0.00073337 3.8591e+05 2024-05-08 08:38:51,695 INFO [main.py:798]
{rank 0/64} MD step = 214400 step time: 00:00:00.150903 Performance: 71.645 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:39:00,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214400 42880 160.89 -92.204 17634 -17726 -17726 -0.00089529 -0.00041907 0.0007048 3.8609e+05 2024-05-08 08:39:15,909 INFO [main.py:798]
{rank 0/64} MD step = 214500 step time: 00:00:00.162375 Performance: 71.645 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:39:24,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214500 42900 161.72 52.344 17725 -17673 -17673 -0.00080005 -0.00087624 0.00022858 3.8626e+05 2024-05-08 08:39:39,922 INFO [main.py:798]
{rank 0/64} MD step = 214600 step time: 00:00:00.167435 Performance: 71.645 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:39:47,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214600 42920 161.29 220.04 17677 -17457 -17457 -0.00053336 -0.00064766 0.00055241 3.8649e+05 2024-05-08 08:40:02,938 INFO [main.py:798]
{rank 0/64} MD step = 214700 step time: 00:00:00.160926 Performance: 71.647 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:40:09,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214700 42940 157.04 -443.6 17211 -17655 -17655 -0.00049527 -0.00072385 0.00057146 3.866e+05 2024-05-08 08:40:25,248 INFO [main.py:798]
{rank 0/64} MD step = 214800 step time: 00:00:00.161218 Performance: 71.649 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:40:36,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214800 42960 159.64 -186.89 17497 -17684 -17684 -0.00083814 -0.00064766 0.0003905 3.8677e+05 2024-05-08 08:40:52,229 INFO [main.py:798]
{rank 0/64} MD step = 214900 step time: 00:00:00.149632 Performance: 71.645 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:40:59,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214900 42980 159.67 -266.85 17500 -17767 -17767 -0.00050479 -0.00020001 0.00091434 3.8697e+05 2024-05-08 08:41:17,758 INFO [main.py:798]
{rank 0/64} MD step = 215000 step time: 00:00:00.170614 Performance: 71.643 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:41:26,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215000 43000 159.11 -438.73 17439 -17878 -17878 -0.0007048 -0.00038097 0.00048574 3.8716e+05 2024-05-08 08:41:42,103 INFO [main.py:798]
{rank 0/64} MD step = 215100 step time: 00:00:00.169513 Performance: 71.643 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:41:48,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215100 43020 162.4 1.6265 17799 -17798 -17798 -0.00053336 -0.000781 0.00089529 3.8737e+05 2024-05-08 08:42:04,106 INFO [main.py:798]
{rank 0/64} MD step = 215200 step time: 00:00:00.169552 Performance: 71.646 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:42:13,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215200 43040 159.77 -166.98 17511 -17678 -17678 -0.00064766 -0.00049527 0.00060956 3.8755e+05 2024-05-08 08:42:29,243 INFO [main.py:798]
{rank 0/64} MD step = 215300 step time: 00:00:00.171991 Performance: 71.644 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:42:39,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215300 43060 159.49 -70.252 17481 -17551 -17551 -0.00025716 -0.00061908 0.00047622 3.8772e+05 2024-05-08 08:42:56,054 INFO [main.py:798]
{rank 0/64} MD step = 215400 step time: 00:00:00.159277 Performance: 71.641 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:43:04,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215400 43080 157.45 -302.12 17257 -17559 -17559 -0.00050479 -0.00057146 0.00041907 3.8792e+05 2024-05-08 08:43:20,467 INFO [main.py:798]
{rank 0/64} MD step = 215500 step time: 00:00:00.160586 Performance: 71.640 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:43:26,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215500 43100 161.51 -34.63 17702 -17737 -17737 -0.0007429 -0.00093339 0.00072385 3.8808e+05 2024-05-08 08:43:42,251 INFO [main.py:798]
{rank 0/64} MD step = 215600 step time: 00:00:00.159210 Performance: 71.643 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:43:49,570 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215600 43120 161.12 13.577 17658 -17645 -17645 -0.00040002 -0.00045717 0.00060956 3.8823e+05 2024-05-08 08:44:05,619 INFO [main.py:798]
{rank 0/64} MD step = 215700 step time: 00:00:00.160119 Performance: 71.644 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:44:11,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215700 43140 159.78 -168.95 17512 -17681 -17681 -0.00049527 -0.00065718 0.00047622 3.884e+05 2024-05-08 08:44:28,320 INFO [main.py:798]
{rank 0/64} MD step = 215800 step time: 00:00:00.160945 Performance: 71.646 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:44:34,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215800 43160 159.42 -170.25 17473 -17643 -17643 -0.00087624 -0.00045717 0.00045717 3.8858e+05 2024-05-08 08:44:50,444 INFO [main.py:798]
{rank 0/64} MD step = 215900 step time: 00:00:00.168744 Performance: 71.649 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:44:56,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215900 43180 161.44 -47.295 17694 -17742 -17742 -0.00069528 -0.00062861 0.00060956 3.8874e+05 2024-05-08 08:45:12,933 INFO [main.py:798]
{rank 0/64} MD step = 216000 step time: 00:00:00.160457 Performance: 71.651 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:45:20,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216000 43200 158.73 -448.87 17397 -17846 -17846 -0.00064766 -0.00084767 0.00038097 3.8893e+05 2024-05-08 08:45:36,582 INFO [main.py:798]
{rank 0/64} MD step = 216100 step time: 00:00:00.166782 Performance: 71.652 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:45:43,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216100 43220 162.19 20.933 17777 -17756 -17756 -0.00095243 -0.00060956 0.00034288 3.8906e+05 2024-05-08 08:45:59,943 INFO [main.py:798]
{rank 0/64} MD step = 216200 step time: 00:00:00.156790 Performance: 71.653 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:46:05,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216200 43240 159.8 -169.12 17514 -17683 -17683 -0.00063813 -0.00068575 0.00087624 3.8922e+05 2024-05-08 08:46:21,911 INFO [main.py:798]
{rank 0/64} MD step = 216300 step time: 00:00:00.155661 Performance: 71.656 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:46:33,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216300 43260 160.71 -59.583 17614 -17673 -17673 -0.00087624 -0.00044764 0.00085719 3.894e+05 2024-05-08 08:46:50,558 INFO [main.py:798]
{rank 0/64} MD step = 216400 step time: 00:00:00.170335 Performance: 71.650 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 08:46:56,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216400 43280 161.33 88.957 17682 -17593 -17593 -0.0007429 -0.00095243 0.00050479 3.8959e+05 2024-05-08 08:47:12,335 INFO [main.py:798]
{rank 0/64} MD step = 216500 step time: 00:00:00.157541 Performance: 71.653 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:47:21,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216500 43300 156.5 -526.76 17153 -17680 -17680 -0.00095243 -0.00060956 0.00068575 3.897e+05 2024-05-08 08:47:37,140 INFO [main.py:798]
{rank 0/64} MD step = 216600 step time: 00:00:00.153718 Performance: 71.652 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:47:42,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216600 43320 162.88 284.81 17852 -17567 -17567 -0.00025716 -0.00088576 0.00041907 3.8995e+05 2024-05-08 08:47:58,934 INFO [main.py:798]
{rank 0/64} MD step = 216700 step time: 00:00:00.157048 Performance: 71.655 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:48:05,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216700 43340 163.65 385.1 17936 -17551 -17551 -0.0010286 -0.0010667 0.00068575 3.9016e+05 2024-05-08 08:48:21,891 INFO [main.py:798]
{rank 0/64} MD step = 216800 step time: 00:00:00.158303 Performance: 71.657 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:48:28,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216800 43360 159.12 -278.24 17440 -17718 -17718 -0.00057146 -3.8097e-05 0.00060956 3.9028e+05 2024-05-08 08:48:44,468 INFO [main.py:798]
{rank 0/64} MD step = 216900 step time: 00:00:00.156892 Performance: 71.659 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:48:54,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216900 43380 159.02 -355.95 17429 -17785 -17785 -0.00060956 -0.00041907 0.00077147 3.9041e+05 2024-05-08 08:49:10,810 INFO [main.py:798]
{rank 0/64} MD step = 217000 step time: 00:00:00.169450 Performance: 71.656 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:49:18,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217000 43400 159.12 -331 17440 -17771 -17771 -0.0007429 -0.00060956 0.00060956 3.9058e+05 2024-05-08 08:49:34,815 INFO [main.py:798]
{rank 0/64} MD step = 217100 step time: 00:00:00.163930 Performance: 71.656 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:49:41,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217100 43420 158.87 -170.74 17412 -17583 -17583 -0.00072385 -0.00030478 0.00043812 3.908e+05 2024-05-08 08:49:57,258 INFO [main.py:798]
{rank 0/64} MD step = 217200 step time: 00:00:00.160858 Performance: 71.658 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:50:06,048 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217200 43440 158.33 -456.52 17353 -17810 -17810 -0.00040002 -0.00083814 0.00032383 3.9095e+05 2024-05-08 08:50:22,115 INFO [main.py:798]
{rank 0/64} MD step = 217300 step time: 00:00:00.159663 Performance: 71.657 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:50:26,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217300 43460 162.81 109.01 17844 -17735 -17735 -0.0007048 -0.0008429 0.00076195 3.9121e+05 2024-05-08 08:50:43,157 INFO [main.py:798]
{rank 0/64} MD step = 217400 step time: 00:00:00.152151 Performance: 71.662 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:50:48,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217400 43480 159.66 -194.37 17499 -17694 -17694 -0.00045717 -0.00059051 0.00080005 3.9142e+05 2024-05-08 08:51:06,073 INFO [main.py:798]
{rank 0/64} MD step = 217500 step time: 00:00:00.161200 Performance: 71.663 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:51:12,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217500 43500 157.37 -436.6 17247 -17684 -17684 -0.00038097 -0.00081909 0.00057146 3.9161e+05 2024-05-08 08:51:28,532 INFO [main.py:798]
{rank 0/64} MD step = 217600 step time: 00:00:00.162929 Performance: 71.665 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:51:34,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217600 43520 162.03 17.636 17759 -17741 -17741 -0.00053336 -0.00093339 0.00049527 3.9182e+05 2024-05-08 08:51:50,326 INFO [main.py:798]
{rank 0/64} MD step = 217700 step time: 00:00:00.152308 Performance: 71.669 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:51:59,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217700 43540 160.93 51.835 17638 -17586 -17586 -0.00045717 -0.00083814 0.00057146 3.9198e+05 2024-05-08 08:52:16,719 INFO [main.py:798]
{rank 0/64} MD step = 217800 step time: 00:00:00.163667 Performance: 71.665 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:52:22,896 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217800 43560 159.57 -175.96 17489 -17665 -17665 -0.00016191 -0.00050479 0.00087624 3.9218e+05 2024-05-08 08:52:38,849 INFO [main.py:798]
{rank 0/64} MD step = 217900 step time: 00:00:00.168345 Performance: 71.668 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:52:47,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217900 43580 159.23 -175.66 17452 -17627 -17627 -0.00046193 -0.00045717 0.00060956 3.923e+05 2024-05-08 08:53:04,159 INFO [main.py:798]
{rank 0/64} MD step = 218000 step time: 00:00:00.166149 Performance: 71.667 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:53:12,752 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218000 43600 161.27 -28.716 17675 -17704 -17704 -0.00081909 -0.00083814 0.00055241 3.9248e+05 2024-05-08 08:53:29,551 INFO [main.py:798]
{rank 0/64} MD step = 218100 step time: 00:00:00.156696 Performance: 71.665 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:53:35,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218100 43620 159.01 -380.03 17427 -17807 -17807 -0.0010286 -0.00047622 0.00053336 3.926e+05 2024-05-08 08:53:51,413 INFO [main.py:798]
{rank 0/64} MD step = 218200 step time: 00:00:00.148641 Performance: 71.668 ns/day 0.335 hours/ns 4.147 steps/s 2024-05-08 08:53:57,446 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218200 43640 158.76 -316.62 17400 -17717 -17717 -0.0006667 -0.00089529 0.00053336 3.9283e+05 2024-05-08 08:54:13,913 INFO [main.py:798]
{rank 0/64} MD step = 218300 step time: 00:00:00.156776 Performance: 71.670 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-08 08:54:20,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218300 43660 159.49 -6.0687 17481 -17487 -17487 -0.00028573 -0.00022858 0.00053336 3.9305e+05 2024-05-08 08:54:36,897 INFO [main.py:798]
{rank 0/64} MD step = 218400 step time: 00:00:00.159748 Performance: 71.672 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-08 08:54:41,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218400 43680 160.68 -150.12 17610 -17760 -17760 -0.000781 -0.00038097 0.00045717 3.9321e+05 2024-05-08 08:54:57,875 INFO [main.py:798]
{rank 0/64} MD step = 218500 step time: 00:00:00.152227 Performance: 71.676 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-08 08:55:08,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218500 43700 159.36 -393.82 17466 -17860 -17860 -0.0004286 -0.00091434 0.00047622 3.9337e+05 2024-05-08 08:55:24,311 INFO [main.py:798]
{rank 0/64} MD step = 218600 step time: 00:00:00.162141 Performance: 71.673 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-08 08:55:29,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218600 43720 162.27 362.95 17784 -17422 -17422 -0.00049527 -0.00057146 0.00060956 3.9367e+05 2024-05-08 08:55:45,851 INFO [main.py:798]
{rank 0/64} MD step = 218700 step time: 00:00:00.148037 Performance: 71.676 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-08 08:55:50,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218700 43740 161.75 196.27 17728 -17532 -17532 -0.00053336 -0.00049527 0.00026668 3.9382e+05 2024-05-08 08:56:06,937 INFO [main.py:798]
{rank 0/64} MD step = 218800 step time: 00:00:00.158933 Performance: 71.680 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-08 08:56:12,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218800 43760 162.43 142.68 17803 -17660 -17660 -0.00056194 -0.00038097 0.00068575 3.9399e+05 2024-05-08 08:56:27,649 INFO [main.py:798]
{rank 0/64} MD step = 218900 step time: 00:00:00.151556 Performance: 71.685 ns/day 0.335 hours/ns 4.148 steps/s 2024-05-08 08:56:32,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 218900 43780 159.87 -277.94 17522 -17800 -17800 -0.00088576 -0.00053336 0.00034288 3.9414e+05 2024-05-08 08:56:48,280 INFO [main.py:798]
{rank 0/64} MD step = 219000 step time: 00:00:00.140362 Performance: 71.690 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-08 08:56:56,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219000 43800 159.95 -198.21 17530 -17729 -17729 -0.00099053 -0.00060956 0.00060956 3.9432e+05 2024-05-08 08:57:12,636 INFO [main.py:798]
{rank 0/64} MD step = 219100 step time: 00:00:00.157116 Performance: 71.689 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-08 08:57:18,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219100 43820 159.19 -281.28 17447 -17728 -17728 -0.00045717 -0.00029525 0.00068575 3.9449e+05 2024-05-08 08:57:35,814 INFO [main.py:798]
{rank 0/64} MD step = 219200 step time: 00:00:00.155108 Performance: 71.691 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-08 08:57:41,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219200 43840 160.37 -42.277 17577 -17619 -17619 -0.00060956 -0.00076195 0.00056194 3.9472e+05 2024-05-08 08:57:58,108 INFO [main.py:798]
{rank 0/64} MD step = 219300 step time: 00:00:00.156452 Performance: 71.693 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-08 08:58:04,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219300 43860 160.05 -346.53 17542 -17889 -17889 -0.00041907 -0.00080005 0.00055241 3.9485e+05 2024-05-08 08:58:21,029 INFO [main.py:798]
{rank 0/64} MD step = 219400 step time: 00:00:00.156636 Performance: 71.695 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-08 08:58:27,350 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219400 43880 159.59 -306.63 17491 -17798 -17798 -0.00038097 -0.00038097 0.00030478 3.9505e+05 2024-05-08 08:58:43,636 INFO [main.py:798]
{rank 0/64} MD step = 219500 step time: 00:00:00.150278 Performance: 71.697 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-08 08:58:49,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219500 43900 158.71 -423.69 17395 -17818 -17818 -0.00030478 -0.00052384 0.00057146 3.9525e+05 2024-05-08 08:59:05,564 INFO [main.py:798]
{rank 0/64} MD step = 219600 step time: 00:00:00.160255 Performance: 71.700 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-08 08:59:11,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219600 43920 160.23 -347.36 17561 -17908 -17908 -0.00053336 -0.00049527 0.00068575 3.9544e+05 2024-05-08 08:59:27,251 INFO [main.py:798]
{rank 0/64} MD step = 219700 step time: 00:00:00.159044 Performance: 71.703 ns/day 0.335 hours/ns 4.149 steps/s 2024-05-08 08:59:32,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219700 43940 161.53 -23.295 17704 -17727 -17727 -0.00095243 -0.00099053 0.000781 3.9567e+05 2024-05-08 08:59:48,636 INFO [main.py:798]
{rank 0/64} MD step = 219800 step time: 00:00:00.160846 Performance: 71.707 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-08 08:59:54,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219800 43960 162.93 123.96 17857 -17733 -17733 -0.00030478 -0.00072385 0.00034288 3.9585e+05 2024-05-08 09:00:10,042 INFO [main.py:798]
{rank 0/64} MD step = 219900 step time: 00:00:00.155818 Performance: 71.710 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-08 09:00:16,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 219900 43980 160.02 -238.24 17538 -17776 -17776 -0.00051431 -0.00095243 0.000781 3.9602e+05 2024-05-08 09:00:31,489 INFO [main.py:798]
{rank 0/64} MD step = 220000 step time: 00:00:00.146725 Performance: 71.714 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-08 09:00:39,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220000 44000 158.46 -255.6 17367 -17623 -17623 -0.00083814 -0.00055241 0.00091434 3.9616e+05 2024-05-08 09:00:55,318 INFO [main.py:798]
{rank 0/64} MD step = 220100 step time: 00:00:00.148860 Performance: 71.714 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-08 09:01:01,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220100 44020 160.44 -29.741 17585 -17615 -17615 -0.00045717 -0.00072385 0.0007048 3.9637e+05 2024-05-08 09:01:16,831 INFO [main.py:798]
{rank 0/64} MD step = 220200 step time: 00:00:00.162982 Performance: 71.718 ns/day 0.335 hours/ns 4.150 steps/s 2024-05-08 09:01:22,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220200 44040 159.33 -334.36 17463 -17797 -17797 -0.00076195 -0.00083814 0.00082386 3.9648e+05 2024-05-08 09:01:38,508 INFO [main.py:798]
{rank 0/64} MD step = 220300 step time: 00:00:00.158832 Performance: 71.721 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-08 09:01:43,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220300 44060 161.92 134.5 17746 -17612 -17612 -0.0007048 -0.00057146 0.00062861 3.9668e+05 2024-05-08 09:01:59,735 INFO [main.py:798]
{rank 0/64} MD step = 220400 step time: 00:00:00.159596 Performance: 71.725 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-08 09:02:06,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220400 44080 159.09 -233.17 17437 -17670 -17670 -9.5243e-05 -0.00083814 0.00081909 3.9682e+05 2024-05-08 09:02:22,990 INFO [main.py:798]
{rank 0/64} MD step = 220500 step time: 00:00:00.173343 Performance: 71.726 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-08 09:02:28,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220500 44100 160.63 169.39 17605 -17435 -17435 -0.00060956 -0.00045717 0.0010286 3.9709e+05 2024-05-08 09:02:44,402 INFO [main.py:798]
{rank 0/64} MD step = 220600 step time: 00:00:00.166397 Performance: 71.729 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-08 09:02:50,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220600 44120 159.59 -147.67 17491 -17639 -17639 -0.00049527 -0.00071433 0.00080005 3.9726e+05 2024-05-08 09:03:05,731 INFO [main.py:798]
{rank 0/64} MD step = 220700 step time: 00:00:00.153674 Performance: 71.733 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-08 09:03:11,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220700 44140 161.26 158.4 17674 -17516 -17516 -0.00060956 -0.00089529 0.00064766 3.9741e+05 2024-05-08 09:03:27,579 INFO [main.py:798]
{rank 0/64} MD step = 220800 step time: 00:00:00.163084 Performance: 71.736 ns/day 0.335 hours/ns 4.151 steps/s 2024-05-08 09:03:33,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220800 44160 159.59 -141.33 17492 -17633 -17633 -0.00072385 -0.00043812 0.00038097 3.9757e+05 2024-05-08 09:03:49,435 INFO [main.py:798]
{rank 0/64} MD step = 220900 step time: 00:00:00.169193 Performance: 71.739 ns/day 0.335 hours/ns 4.152 steps/s 2024-05-08 09:03:55,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220900 44180 158.81 -331.46 17406 -17737 -17737 -0.0007048 -0.00034288 0.00047622 3.9772e+05 2024-05-08 09:04:11,661 INFO [main.py:798]
{rank 0/64} MD step = 221000 step time: 00:00:00.159808 Performance: 71.742 ns/day 0.335 hours/ns 4.152 steps/s 2024-05-08 09:04:16,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221000 44200 160.61 121.53 17603 -17482 -17482 -0.00093339 -0.00072385 0.0007429 3.9794e+05 2024-05-08 09:04:33,186 INFO [main.py:798]
{rank 0/64} MD step = 221100 step time: 00:00:00.161681 Performance: 71.745 ns/day 0.335 hours/ns 4.152 steps/s 2024-05-08 09:04:37,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221100 44220 159.4 73.251 17471 -17398 -17398 -0.00040002 -0.00057146 0.0007429 3.9812e+05 2024-05-08 09:04:53,632 INFO [main.py:798]
{rank 0/64} MD step = 221200 step time: 00:00:00.156112 Performance: 71.750 ns/day 0.334 hours/ns 4.152 steps/s 2024-05-08 09:04:59,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221200 44240 158.26 -278.18 17346 -17624 -17624 -0.00015239 -0.00032145 0.0007048 3.9828e+05 2024-05-08 09:05:15,075 INFO [main.py:798]
{rank 0/64} MD step = 221300 step time: 00:00:00.161133 Performance: 71.754 ns/day 0.334 hours/ns 4.152 steps/s 2024-05-08 09:05:21,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221300 44260 161.49 -44.84 17699 -17744 -17744 -0.00091434 -0.0007048 0.00091434 3.9846e+05 2024-05-08 09:05:35,680 INFO [main.py:798]
{rank 0/64} MD step = 221400 step time: 00:00:00.156232 Performance: 71.758 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-08 09:05:41,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221400 44280 157.95 -418.4 17312 -17730 -17730 -0.00045717 -0.00061908 0.0007429 3.986e+05 2024-05-08 09:05:57,276 INFO [main.py:798]
{rank 0/64} MD step = 221500 step time: 00:00:00.162560 Performance: 71.762 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-08 09:06:01,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221500 44300 161.58 143.8 17710 -17566 -17566 -0.00053336 -0.00072385 0.00051431 3.9885e+05 2024-05-08 09:06:17,264 INFO [main.py:798]
{rank 0/64} MD step = 221600 step time: 00:00:00.158512 Performance: 71.767 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-08 09:06:23,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221600 44320 162.22 18.023 17780 -17762 -17762 -0.00038097 -0.00054289 0.00045717 3.9899e+05 2024-05-08 09:06:39,108 INFO [main.py:798]
{rank 0/64} MD step = 221700 step time: 00:00:00.148643 Performance: 71.770 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-08 09:06:43,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221700 44340 157.47 -361.92 17259 -17621 -17621 -0.00038097 -0.00092386 0.00083814 3.9914e+05 2024-05-08 09:07:00,068 INFO [main.py:798]
{rank 0/64} MD step = 221800 step time: 00:00:00.161878 Performance: 71.774 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 09:07:05,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221800 44360 160.81 43.125 17625 -17581 -17581 -0.0010667 -0.00084767 0.00053336 3.9934e+05 2024-05-08 09:07:21,871 INFO [main.py:798]
{rank 0/64} MD step = 221900 step time: 00:00:00.155420 Performance: 71.777 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 09:07:27,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 221900 44380 161.1 42.988 17657 -17614 -17614 -0.00064766 -0.00053336 0.00064766 3.9948e+05 2024-05-08 09:07:43,645 INFO [main.py:798]
{rank 0/64} MD step = 222000 step time: 00:00:00.160263 Performance: 71.781 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 09:07:48,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222000 44400 157.54 -409.63 17266 -17676 -17676 -0.00099053 -0.00069528 0.00089529 3.9965e+05 2024-05-08 09:08:05,133 INFO [main.py:798]
{rank 0/64} MD step = 222100 step time: 00:00:00.167452 Performance: 71.784 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 09:08:10,404 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222100 44420 160.75 -79.767 17618 -17698 -17698 -0.00038097 -0.00062861 0.00060956 3.9983e+05 2024-05-08 09:08:26,783 INFO [main.py:798]
{rank 0/64} MD step = 222200 step time: 00:00:00.166652 Performance: 71.787 ns/day 0.334 hours/ns 4.154 steps/s 2024-05-08 09:08:32,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222200 44440 160.29 -91.904 17568 -17659 -17659 -0.00095243 -0.00064766 0.00041907 4.0002e+05 2024-05-08 09:08:48,776 INFO [main.py:798]
{rank 0/64} MD step = 222300 step time: 00:00:00.175143 Performance: 71.790 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 09:08:55,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222300 44460 160.55 -72.07 17597 -17669 -17669 -0.00083814 -0.00055241 0.0007048 4.002e+05 2024-05-08 09:09:11,082 INFO [main.py:798]
{rank 0/64} MD step = 222400 step time: 00:00:00.162477 Performance: 71.792 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 09:09:17,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222400 44480 161.53 -28.906 17704 -17733 -17733 -0.00049527 -0.00060956 0.00019049 4.0034e+05 2024-05-08 09:09:33,369 INFO [main.py:798]
{rank 0/64} MD step = 222500 step time: 00:00:00.163943 Performance: 71.795 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 09:09:38,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222500 44500 161.03 -26.726 17649 -17676 -17676 -0.00038097 -0.00060956 0.00060956 4.0057e+05 2024-05-08 09:09:54,293 INFO [main.py:798]
{rank 0/64} MD step = 222600 step time: 00:00:00.148685 Performance: 71.799 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 09:09:59,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222600 44520 159.13 -252 17441 -17693 -17693 -0.00030478 -0.00076195 0.0006667 4.0075e+05 2024-05-08 09:10:16,153 INFO [main.py:798]
{rank 0/64} MD step = 222700 step time: 00:00:00.155821 Performance: 71.802 ns/day 0.334 hours/ns 4.155 steps/s 2024-05-08 09:10:20,691 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222700 44540 159.41 -33.318 17471 -17504 -17504 -0.00076195 -0.00019049 0.00038097 4.0093e+05 2024-05-08 09:10:36,249 INFO [main.py:798]
{rank 0/64} MD step = 222800 step time: 00:00:00.177042 Performance: 71.807 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-08 09:10:41,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222800 44560 159.72 -401.42 17505 -17907 -17907 -0.00061908 -0.00095243 0.00095243 4.0111e+05 2024-05-08 09:10:57,861 INFO [main.py:798]
{rank 0/64} MD step = 222900 step time: 00:00:00.156568 Performance: 71.811 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-08 09:11:04,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222900 44580 159.45 -308.01 17476 -17784 -17784 -0.00053336 -0.0006667 0.00083814 4.0128e+05 2024-05-08 09:11:21,147 INFO [main.py:798]
{rank 0/64} MD step = 223000 step time: 00:00:00.142799 Performance: 71.812 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-08 09:11:27,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223000 44600 160.26 -236.19 17564 -17801 -17801 -0.00076195 -0.0007429 0.00064289 4.0147e+05 2024-05-08 09:11:44,459 INFO [main.py:798]
{rank 0/64} MD step = 223100 step time: 00:00:00.149174 Performance: 71.813 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-08 09:11:50,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223100 44620 160.3 -182.24 17569 -17751 -17751 -0.00047622 -0.00041907 0.00068575 4.0167e+05 2024-05-08 09:12:06,952 INFO [main.py:798]
{rank 0/64} MD step = 223200 step time: 00:00:00.154330 Performance: 71.815 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-08 09:12:12,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223200 44640 160.8 -64.21 17624 -17688 -17688 -0.00068575 -0.00026668 0.00057146 4.0188e+05 2024-05-08 09:12:28,508 INFO [main.py:798]
{rank 0/64} MD step = 223300 step time: 00:00:00.158184 Performance: 71.818 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-08 09:12:33,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223300 44660 159.51 -298.51 17482 -17781 -17781 -0.00060956 -0.00076195 0.00064766 4.0205e+05 2024-05-08 09:12:49,754 INFO [main.py:798]
{rank 0/64} MD step = 223400 step time: 00:00:00.147234 Performance: 71.822 ns/day 0.334 hours/ns 4.156 steps/s 2024-05-08 09:12:54,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223400 44680 162.92 61.712 17856 -17795 -17795 -0.00080005 -0.000781 0.00091434 4.0216e+05 2024-05-08 09:13:11,230 INFO [main.py:798]
{rank 0/64} MD step = 223500 step time: 00:00:00.147208 Performance: 71.825 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 09:13:15,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223500 44700 160.58 -157.81 17600 -17758 -17758 -0.00045717 -0.00080957 0.00099053 4.0236e+05 2024-05-08 09:13:32,523 INFO [main.py:798]
{rank 0/64} MD step = 223600 step time: 00:00:00.158882 Performance: 71.829 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 09:13:38,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223600 44720 162.24 112.99 17781 -17668 -17668 -0.00083814 -0.00060956 0.00076195 4.0253e+05 2024-05-08 09:13:54,950 INFO [main.py:798]
{rank 0/64} MD step = 223700 step time: 00:00:00.150450 Performance: 71.831 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 09:14:00,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223700 44740 158.69 -75.133 17392 -17467 -17467 -0.00055241 -0.00059051 0.00057146 4.0277e+05 2024-05-08 09:14:17,000 INFO [main.py:798]
{rank 0/64} MD step = 223800 step time: 00:00:00.156781 Performance: 71.834 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 09:14:22,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223800 44760 157.82 -340.4 17298 -17638 -17638 -0.00076195 -0.00052384 -0.00015239 4.0294e+05 2024-05-08 09:14:38,721 INFO [main.py:798]
{rank 0/64} MD step = 223900 step time: 00:00:00.163151 Performance: 71.837 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 09:14:43,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223900 44780 162.8 108.29 17843 -17735 -17735 -0.00076195 -0.00076195 0.00080005 4.0306e+05 2024-05-08 09:14:59,368 INFO [main.py:798]
{rank 0/64} MD step = 224000 step time: 00:00:00.155672 Performance: 71.841 ns/day 0.334 hours/ns 4.157 steps/s 2024-05-08 09:15:05,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224000 44800 158.82 -400.76 17407 -17808 -17808 -0.00097148 -0.00068575 0.00068575 4.0329e+05 2024-05-08 09:15:21,258 INFO [main.py:798]
{rank 0/64} MD step = 224100 step time: 00:00:00.165638 Performance: 71.844 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 09:15:27,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224100 44820 161.41 32.284 17690 -17658 -17658 -0.00099053 -0.00084767 0.00028573 4.0348e+05 2024-05-08 09:15:43,285 INFO [main.py:798]
{rank 0/64} MD step = 224200 step time: 00:00:00.165739 Performance: 71.847 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 09:15:47,853 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224200 44840 161.36 -0.81892 17686 -17687 -17687 -0.00045717 -0.00076195 0.00045717 4.0365e+05 2024-05-08 09:16:03,811 INFO [main.py:798]
{rank 0/64} MD step = 224300 step time: 00:00:00.165235 Performance: 71.852 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 09:16:08,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224300 44860 160.31 -45.901 17570 -17616 -17616 -0.00080481 -0.00045717 0.00053336 4.0381e+05 2024-05-08 09:16:24,794 INFO [main.py:798]
{rank 0/64} MD step = 224400 step time: 00:00:00.176174 Performance: 71.856 ns/day 0.334 hours/ns 4.158 steps/s 2024-05-08 09:16:30,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224400 44880 161.26 59.672 17675 -17615 -17615 -0.00051431 -0.00068575 0.00053336 4.0401e+05 2024-05-08 09:16:46,126 INFO [main.py:798]
{rank 0/64} MD step = 224500 step time: 00:00:00.168175 Performance: 71.859 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-08 09:16:52,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 158.33 -414.44 17354 -17768 -17768 -0.00055241 -0.00059527 0.00028573 4.0413e+05 2024-05-08 09:17:07,911 INFO [main.py:798]
{rank 0/64} MD step = 224600 step time: 00:00:00.168405 Performance: 71.862 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-08 09:17:12,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224600 44920 159.92 -215.29 17527 -17742 -17742 -0.00040002 -0.00060956 0.00045717 4.0436e+05 2024-05-08 09:17:28,327 INFO [main.py:798]
{rank 0/64} MD step = 224700 step time: 00:00:00.158351 Performance: 71.867 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-08 09:17:35,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224700 44940 160.84 33.027 17629 -17596 -17596 -0.00072385 -0.00060003 0.000781 4.0461e+05 2024-05-08 09:17:51,070 INFO [main.py:798]
{rank 0/64} MD step = 224800 step time: 00:00:00.161931 Performance: 71.869 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-08 09:17:56,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224800 44960 159.57 6.3233 17489 -17482 -17482 -0.00068575 -0.00060956 0.00032383 4.0478e+05 2024-05-08 09:18:12,780 INFO [main.py:798]
{rank 0/64} MD step = 224900 step time: 00:00:00.162780 Performance: 71.872 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-08 09:18:18,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224900 44980 161.72 -52.531 17725 -17778 -17778 -0.00099053 -0.00091434 0.00043812 4.0488e+05 2024-05-08 09:18:34,557 INFO [main.py:798]
{rank 0/64} MD step = 225000 step time: 00:00:00.156547 Performance: 71.875 ns/day 0.334 hours/ns 4.159 steps/s 2024-05-08 09:18:39,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225000 45000 160.09 -193.71 17547 -17740 -17740 -0.00028573 -0.00060003 0.00050479 4.0507e+05 2024-05-08 09:18:56,056 INFO [main.py:798]
{rank 0/64} MD step = 225100 step time: 00:00:00.153784 Performance: 71.878 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 09:19:02,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225100 45020 160.23 -140.05 17561 -17701 -17701 -0.00080005 -0.00076195 0.0006667 4.0528e+05 2024-05-08 09:19:18,199 INFO [main.py:798]
{rank 0/64} MD step = 225200 step time: 00:00:00.168111 Performance: 71.881 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 09:19:24,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225200 45040 163.28 273.76 17896 -17622 -17622 -0.00080005 -0.00030478 0.00076195 4.0544e+05 2024-05-08 09:19:39,424 INFO [main.py:798]
{rank 0/64} MD step = 225300 step time: 00:00:00.157168 Performance: 71.885 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 09:19:44,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225300 45060 157.9 -529.48 17306 -17835 -17835 -0.0010858 -0.00038097 0.0007048 4.0559e+05 2024-05-08 09:20:01,256 INFO [main.py:798]
{rank 0/64} MD step = 225400 step time: 00:00:00.163487 Performance: 71.888 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 09:20:07,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225400 45080 161.25 198.25 17674 -17475 -17475 -0.00083814 -0.0003524 0.00079052 4.0579e+05 2024-05-08 09:20:23,653 INFO [main.py:798]
{rank 0/64} MD step = 225500 step time: 00:00:00.165088 Performance: 71.890 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 09:20:29,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225500 45100 159.64 -171.88 17496 -17668 -17668 -0.00068575 -0.00060956 0.00093339 4.0591e+05 2024-05-08 09:20:45,190 INFO [main.py:798]
{rank 0/64} MD step = 225600 step time: 00:00:00.152471 Performance: 71.893 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 09:20:59,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225600 45120 160.94 -54.219 17639 -17694 -17694 -0.00060956 -0.0003524 0.00072385 4.0608e+05 2024-05-08 09:21:16,097 INFO [main.py:798]
{rank 0/64} MD step = 225700 step time: 00:00:00.158555 Performance: 71.884 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 09:21:21,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225700 45140 160.49 -259.85 17590 -17850 -17850 -0.00036669 -0.00057146 0.0007048 4.0621e+05 2024-05-08 09:21:37,857 INFO [main.py:798]
{rank 0/64} MD step = 225800 step time: 00:00:00.160976 Performance: 71.887 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 09:21:43,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225800 45160 160.01 -385.43 17537 -17923 -17923 -0.00060956 -0.00047622 0.0007048 4.0638e+05 2024-05-08 09:22:00,123 INFO [main.py:798]
{rank 0/64} MD step = 225900 step time: 00:00:00.163569 Performance: 71.889 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 09:22:07,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225900 45180 158.83 -119.85 17408 -17528 -17528 -0.00030478 -0.00045717 0.00081909 4.0663e+05 2024-05-08 09:22:23,687 INFO [main.py:798]
{rank 0/64} MD step = 226000 step time: 00:00:00.159953 Performance: 71.890 ns/day 0.334 hours/ns 4.160 steps/s 2024-05-08 09:22:29,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226000 45200 160.16 -328.29 17553 -17882 -17882 -0.00041907 -0.00076195 0.00093339 4.0675e+05 2024-05-08 09:22:45,133 INFO [main.py:798]
{rank 0/64} MD step = 226100 step time: 00:00:00.159485 Performance: 71.893 ns/day 0.334 hours/ns 4.161 steps/s 2024-05-08 09:22:51,013 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226100 45220 160.73 -207.28 17616 -17824 -17824 -0.00083814 -0.00060956 0.00067623 4.0696e+05 2024-05-08 09:23:07,014 INFO [main.py:798]
{rank 0/64} MD step = 226200 step time: 00:00:00.153982 Performance: 71.896 ns/day 0.334 hours/ns 4.161 steps/s 2024-05-08 09:25:01,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226200 45240 160.99 67.116 17644 -17577 -17577 -0.00062861 -0.0007429 0.00080005 4.0714e+05 2024-05-08 09:25:16,492 INFO [main.py:798]
{rank 0/64} MD step = 226300 step time: 00:00:00.154983 Performance: 71.757 ns/day 0.334 hours/ns 4.153 steps/s 2024-05-08 09:26:21,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226300 45260 157.11 -557.42 17220 -17777 -17777 -0.00022858 -0.00038097 0.00041907 4.0735e+05 2024-05-08 09:27:03,094 INFO [main.py:798]
{rank 0/64} MD step = 226400 step time: 00:00:00.161746 Performance: 71.649 ns/day 0.335 hours/ns 4.146 steps/s 2024-05-08 09:27:57,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226400 45280 157.25 -682.74 17235 -17917 -17917 -0.00041907 -0.00099053 0.00057146 4.075e+05 2024-05-08 09:28:13,007 INFO [main.py:798]
{rank 0/64} MD step = 226500 step time: 00:00:00.156589 Performance: 71.589 ns/day 0.335 hours/ns 4.143 steps/s 2024-05-08 09:28:54,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226500 45300 160.59 -7.4055 17600 -17608 -17608 -0.00030002 -0.00091434 0.00038097 4.0772e+05 2024-05-08 09:29:10,394 INFO [main.py:798]
{rank 0/64} MD step = 226600 step time: 00:00:00.147324 Performance: 71.545 ns/day 0.335 hours/ns 4.140 steps/s 2024-05-08 09:29:49,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226600 45320 161.23 162.05 17671 -17509 -17509 -0.00056194 -0.00076195 0.00043812 4.0793e+05 2024-05-08 09:30:04,786 INFO [main.py:798]
{rank 0/64} MD step = 226700 step time: 00:00:00.156747 Performance: 71.506 ns/day 0.336 hours/ns 4.138 steps/s 2024-05-08 09:30:59,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226700 45340 159.75 -146.21 17509 -17655 -17655 -0.00087624 -0.00068575 0.00047622 4.081e+05 2024-05-08 09:31:15,806 INFO [main.py:798]
{rank 0/64} MD step = 226800 step time: 00:00:00.149088 Performance: 71.445 ns/day 0.336 hours/ns 4.135 steps/s 2024-05-08 09:32:59,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226800 45360 158.98 -329.87 17424 -17754 -17754 -0.00095243 -0.00038097 0.00051431 4.0826e+05 2024-05-08 09:33:17,473 INFO [main.py:798]
{rank 0/64} MD step = 226900 step time: 00:00:00.164643 Performance: 71.318 ns/day 0.337 hours/ns 4.127 steps/s 2024-05-08 09:34:11,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226900 45380 159.85 -271.06 17520 -17791 -17791 -0.0006667 -0.00064766 0.00041907 4.0845e+05 2024-05-08 09:34:27,323 INFO [main.py:798]
{rank 0/64} MD step = 227000 step time: 00:00:00.153654 Performance: 71.259 ns/day 0.337 hours/ns 4.124 steps/s 2024-05-08 09:35:10,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227000 45400 161.21 -67.984 17669 -17737 -17737 -0.00072385 -0.00057146 0.00046669 4.0867e+05 2024-05-08 09:35:26,196 INFO [main.py:798]
{rank 0/64} MD step = 227100 step time: 00:00:00.176514 Performance: 71.214 ns/day 0.337 hours/ns 4.121 steps/s 2024-05-08 09:35:45,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227100 45420 158.85 -305.31 17410 -17715 -17715 -0.00081909 -0.00038097 0.00030478 4.0886e+05 2024-05-08 09:36:14,730 INFO [main.py:798]
{rank 0/64} MD step = 227200 step time: 00:00:00.162591 Performance: 71.183 ns/day 0.337 hours/ns 4.119 steps/s 2024-05-08 09:36:54,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227200 45440 160.25 -89.902 17564 -17654 -17654 -0.0007048 -0.00083814 0.00072385 4.0904e+05 2024-05-08 09:37:10,999 INFO [main.py:798]
{rank 0/64} MD step = 227300 step time: 00:00:00.150984 Performance: 71.142 ns/day 0.337 hours/ns 4.117 steps/s 2024-05-08 09:37:42,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227300 45460 158.12 -544.63 17330 -17874 -17874 -0.00040002 -0.00080005 0.0007429 4.0917e+05 2024-05-08 09:37:57,825 INFO [main.py:798]
{rank 0/64} MD step = 227400 step time: 00:00:00.146992 Performance: 71.113 ns/day 0.337 hours/ns 4.115 steps/s 2024-05-08 09:38:27,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227400 45480 160.67 -241.71 17610 -17852 -17852 -0.00076195 -0.00087624 0.00053336 4.0935e+05 2024-05-08 09:38:58,111 INFO [main.py:798]
{rank 0/64} MD step = 227500 step time: 00:00:00.169337 Performance: 71.066 ns/day 0.338 hours/ns 4.113 steps/s 2024-05-08 09:39:23,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227500 45500 158.8 -320.61 17404 -17725 -17725 -0.00059051 -0.00079052 0.000781 4.0954e+05 2024-05-08 09:39:39,379 INFO [main.py:798]
{rank 0/64} MD step = 227600 step time: 00:00:00.168958 Performance: 71.044 ns/day 0.338 hours/ns 4.111 steps/s 2024-05-08 09:40:46,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227600 45520 160.04 -245.95 17541 -17787 -17787 -0.00060956 -0.00040002 0.00051431 4.0969e+05 2024-05-08 09:41:02,304 INFO [main.py:798]
{rank 0/64} MD step = 227700 step time: 00:00:00.164991 Performance: 70.969 ns/day 0.338 hours/ns 4.107 steps/s 2024-05-08 09:41:56,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227700 45540 161.77 125.5 17730 -17605 -17605 -0.00060956 -0.00049527 0.000781 4.0989e+05 2024-05-08 09:42:11,374 INFO [main.py:798]
{rank 0/64} MD step = 227800 step time: 00:00:00.156517 Performance: 70.912 ns/day 0.338 hours/ns 4.104 steps/s 2024-05-08 09:43:22,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227800 45560 161.44 -51.824 17694 -17746 -17746 -0.00055241 -0.00060956 0.00030478 4.1003e+05 2024-05-08 09:43:38,303 INFO [main.py:798]
{rank 0/64} MD step = 227900 step time: 00:00:00.156286 Performance: 70.832 ns/day 0.339 hours/ns 4.099 steps/s 2024-05-08 09:44:12,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 227900 45580 158.42 -307.48 17364 -17671 -17671 -0.00091434 -0.00041907 0.00034288 4.1023e+05 2024-05-08 09:44:28,927 INFO [main.py:798]
{rank 0/64} MD step = 228000 step time: 00:00:00.146638 Performance: 70.799 ns/day 0.339 hours/ns 4.097 steps/s 2024-05-08 09:45:27,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228000 45600 163 122.41 17865 -17743 -17743 -0.00087624 -0.0006667 0.00051431 4.1043e+05 2024-05-08 09:45:42,766 INFO [main.py:798]
{rank 0/64} MD step = 228100 step time: 00:00:00.166587 Performance: 70.736 ns/day 0.339 hours/ns 4.094 steps/s 2024-05-08 09:47:01,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228100 45620 157.5 -394.4 17262 -17657 -17657 -0.00091434 -0.00073337 0.0006667 4.1061e+05 2024-05-08 09:47:18,351 INFO [main.py:798]
{rank 0/64} MD step = 228200 step time: 00:00:00.159990 Performance: 70.646 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-08 09:47:53,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228200 45640 159.69 -255.24 17502 -17757 -17757 -0.00072385 -0.00092386 0.00062861 4.108e+05 2024-05-08 09:48:09,469 INFO [main.py:798]
{rank 0/64} MD step = 228300 step time: 00:00:00.169970 Performance: 70.612 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-08 09:49:32,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228300 45660 161.11 -4.3816 17658 -17663 -17663 -0.00091434 -0.0006048 0.00076195 4.1101e+05 2024-05-08 09:49:48,500 INFO [main.py:798]
{rank 0/64} MD step = 228400 step time: 00:00:00.157574 Performance: 70.518 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-08 09:51:17,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228400 45680 159.64 -390.67 17497 -17888 -17888 -0.0007048 -0.00063813 0.000781 4.1119e+05 2024-05-08 09:51:34,257 INFO [main.py:798]
{rank 0/64} MD step = 228500 step time: 00:00:00.157807 Performance: 70.416 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 09:52:57,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228500 45700 159.26 -187.75 17456 -17643 -17643 -0.00072385 -0.00081909 0.00030478 4.1136e+05 2024-05-08 09:53:14,446 INFO [main.py:798]
{rank 0/64} MD step = 228600 step time: 00:00:00.160176 Performance: 70.321 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 09:55:33,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228600 45720 159.96 -117.04 17532 -17649 -17649 -0.00041907 -0.00085719 0.00019049 4.1153e+05 2024-05-08 09:56:00,054 INFO [main.py:798]
{rank 0/64} MD step = 228700 step time: 00:00:00.160692 Performance: 70.145 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 09:58:11,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228700 45740 158.51 -430.55 17373 -17803 -17803 -0.00040002 -0.00064766 0.00064766 4.1169e+05 2024-05-08 09:58:26,798 INFO [main.py:798]
{rank 0/64} MD step = 228800 step time: 00:00:00.150523 Performance: 69.994 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 10:02:00,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228800 45760 160.94 -171.25 17639 -17810 -17810 -0.00068575 -0.00053336 0.00041907 4.1192e+05 2024-05-08 10:02:15,794 INFO [main.py:798]
{rank 0/64} MD step = 228900 step time: 00:00:00.155172 Performance: 69.741 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-08 10:05:54,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228900 45780 160.71 -171.24 17613 -17785 -17785 -0.00089529 -0.00060956 0.00053336 4.1207e+05 2024-05-08 10:06:10,443 INFO [main.py:798]
{rank 0/64} MD step = 229000 step time: 00:00:00.157522 Performance: 69.484 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-08 10:07:28,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229000 45800 160.67 -276.85 17610 -17887 -17887 -0.00045717 -0.00054289 0.00060956 4.1223e+05 2024-05-08 10:08:34,031 INFO [main.py:798]
{rank 0/64} MD step = 229100 step time: 00:00:00.147120 Performance: 69.340 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-08 10:10:25,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229100 45820 158.37 -191.86 17358 -17550 -17550 -0.00060956 -0.00033335 0.00087624 4.1249e+05 2024-05-08 10:10:41,390 INFO [main.py:798]
{rank 0/64} MD step = 229200 step time: 00:00:00.161691 Performance: 69.216 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 10:11:24,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229200 45840 158.74 -276.21 17398 -17674 -17674 -0.00047622 -0.00057146 0.00060956 4.1264e+05 2024-05-08 10:11:40,610 INFO [main.py:798]
{rank 0/64} MD step = 229300 step time: 00:00:00.159787 Performance: 69.174 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-08 10:12:41,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229300 45860 159.08 -205.57 17435 -17641 -17641 -0.00099053 -0.0004286 0.00091434 4.1279e+05 2024-05-08 10:12:59,615 INFO [main.py:798]
{rank 0/64} MD step = 229400 step time: 00:00:00.160373 Performance: 69.109 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-08 10:14:08,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229400 45880 160.93 57.464 17638 -17581 -17581 -0.00049527 -0.00089529 0.00080005 4.1301e+05 2024-05-08 10:14:27,974 INFO [main.py:798]
{rank 0/64} MD step = 229500 step time: 00:00:00.158968 Performance: 69.033 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 10:15:56,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229500 45900 161.51 -67.858 17702 -17770 -17770 -0.00075719 -0.00045717 0.00060956 4.1315e+05 2024-05-08 10:16:13,891 INFO [main.py:798]
{rank 0/64} MD step = 229600 step time: 00:00:00.165526 Performance: 68.936 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-08 10:17:29,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229600 45920 162.45 222.73 17805 -17582 -17582 -0.00095243 -0.00062861 0.00057146 4.1337e+05 2024-05-08 10:17:45,355 INFO [main.py:798]
{rank 0/64} MD step = 229700 step time: 00:00:00.159563 Performance: 68.857 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-08 10:19:29,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229700 45940 163.63 364.86 17934 -17569 -17569 -0.0007429 -0.00080957 0.00080957 4.1356e+05 2024-05-08 10:19:48,294 INFO [main.py:798]
{rank 0/64} MD step = 229800 step time: 00:00:00.160546 Performance: 68.740 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 10:21:48,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229800 45960 158.9 -203 17416 -17619 -17619 -0.00083814 -0.00068575 0.00038097 4.1372e+05 2024-05-08 10:22:04,836 INFO [main.py:798]
{rank 0/64} MD step = 229900 step time: 00:00:00.151374 Performance: 68.608 ns/day 0.350 hours/ns 3.970 steps/s 2024-05-08 10:23:13,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229900 45980 157.31 -437.66 17242 -17679 -17679 -0.00072385 -0.00055241 0.00083338 4.139e+05 2024-05-08 10:23:28,826 INFO [main.py:798]
{rank 0/64} MD step = 230000 step time: 00:00:00.162296 Performance: 68.538 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-08 10:25:22,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230000 46000 159.6 -276.28 17493 -17769 -17769 -0.00045717 -0.00062861 0.00080005 4.1405e+05 2024-05-08 10:25:40,002 INFO [main.py:798]
{rank 0/64} MD step = 230100 step time: 00:00:00.165648 Performance: 68.413 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-08 10:26:39,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230100 46020 159.31 -356.21 17461 -17817 -17817 -0.0010286 -0.00072385 0.00064766 4.1423e+05 2024-05-08 10:26:54,524 INFO [main.py:798]
{rank 0/64} MD step = 230200 step time: 00:00:00.161548 Performance: 68.355 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-08 10:27:29,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230200 46040 158.74 -71.64 17399 -17470 -17470 -0.00091434 -0.00060956 0.00075242 4.1444e+05 2024-05-08 10:27:44,532 INFO [main.py:798]
{rank 0/64} MD step = 230300 step time: 00:00:00.159668 Performance: 68.326 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-08 10:29:31,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230300 46060 163.32 367.23 17900 -17533 -17533 -0.00083814 -0.00045717 0.00072385 4.1458e+05 2024-05-08 10:29:47,289 INFO [main.py:798]
{rank 0/64} MD step = 230400 step time: 00:00:00.146032 Performance: 68.212 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-08 10:32:37,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230400 46080 160.98 -218.63 17644 -17863 -17863 -0.00099053 -0.00047622 0.00085719 4.1473e+05 2024-05-08 10:32:52,621 INFO [main.py:798]
{rank 0/64} MD step = 230500 step time: 00:00:00.157303 Performance: 68.026 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-08 10:34:43,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230500 46100 159.14 -285.28 17442 -17727 -17727 -0.00083814 -0.00068575 0.00064766 4.149e+05 2024-05-08 10:35:08,598 INFO [main.py:798]
{rank 0/64} MD step = 230600 step time: 00:00:00.144002 Performance: 67.898 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 10:36:42,575 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230600 46120 160.79 -140.56 17622 -17763 -17763 -0.00049527 -0.00026668 0.00059051 4.1508e+05 2024-05-08 10:36:58,246 INFO [main.py:798]
{rank 0/64} MD step = 230700 step time: 00:00:00.151150 Performance: 67.800 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 10:38:40,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230700 46140 159.16 -404.86 17444 -17849 -17849 -0.00091434 -0.00057146 0.00087624 4.1527e+05 2024-05-08 10:38:55,693 INFO [main.py:798]
{rank 0/64} MD step = 230800 step time: 00:00:00.163176 Performance: 67.695 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-08 10:39:28,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230800 46160 161.22 23.121 17670 -17647 -17647 -0.00041907 -0.00091434 0.00099053 4.1548e+05 2024-05-08 10:39:44,416 INFO [main.py:798]
{rank 0/64} MD step = 230900 step time: 00:00:00.150825 Performance: 67.668 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 10:39:57,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230900 46180 161 -21.823 17646 -17668 -17668 -0.00083814 -0.00048574 0.00080957 4.1565e+05 2024-05-08 10:40:13,796 INFO [main.py:798]
{rank 0/64} MD step = 231000 step time: 00:00:00.163212 Performance: 67.664 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 10:40:23,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231000 46200 160.43 -274.87 17583 -17858 -17858 -0.00076195 -0.00057146 0.00047622 4.1584e+05 2024-05-08 10:40:39,634 INFO [main.py:798]
{rank 0/64} MD step = 231100 step time: 00:00:00.147598 Performance: 67.663 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 10:40:44,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231100 46220 157.82 -387.82 17297 -17685 -17685 -0.00083814 -0.00015239 0.00072385 4.16e+05 2024-05-08 10:41:01,110 INFO [main.py:798]
{rank 0/64} MD step = 231200 step time: 00:00:00.159851 Performance: 67.668 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 10:41:07,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231200 46240 160.94 -3.0188 17639 -17642 -17642 -0.00076195 -0.00086672 0.00047622 4.1616e+05 2024-05-08 10:41:23,404 INFO [main.py:798]
{rank 0/64} MD step = 231300 step time: 00:00:00.155612 Performance: 67.672 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 10:41:30,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231300 46260 162.03 176.12 17758 -17582 -17582 -0.0007048 -0.00045717 0.00095243 4.1634e+05 2024-05-08 10:41:45,850 INFO [main.py:798]
{rank 0/64} MD step = 231400 step time: 00:00:00.150795 Performance: 67.675 ns/day 0.355 hours/ns 3.916 steps/s 2024-05-08 10:41:51,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231400 46280 160.71 -16.23 17614 -17630 -17630 -0.00072385 -0.00089529 0.00036193 4.1652e+05 2024-05-08 10:42:07,319 INFO [main.py:798]
{rank 0/64} MD step = 231500 step time: 00:00:00.154094 Performance: 67.680 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 10:42:13,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231500 46300 157.86 -372.31 17302 -17674 -17674 -0.00053336 -0.00083814 0.00026668 4.1673e+05 2024-05-08 10:42:29,110 INFO [main.py:798]
{rank 0/64} MD step = 231600 step time: 00:00:00.150535 Performance: 67.684 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 10:42:39,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231600 46320 158.68 -296.62 17392 -17688 -17688 -0.00060956 -0.00059051 0.00083814 4.1691e+05 2024-05-08 10:42:55,273 INFO [main.py:798]
{rank 0/64} MD step = 231700 step time: 00:00:00.158126 Performance: 67.683 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 10:43:01,761 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231700 46340 159.42 -345.76 17473 -17819 -17819 -0.00072385 -0.00047622 0.00050003 4.1705e+05 2024-05-08 10:43:17,386 INFO [main.py:798]
{rank 0/64} MD step = 231800 step time: 00:00:00.156908 Performance: 67.687 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 10:43:23,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231800 46360 159.05 -258.73 17433 -17691 -17691 -0.00091434 -0.00030478 0.00083814 4.1723e+05 2024-05-08 10:43:39,438 INFO [main.py:798]
{rank 0/64} MD step = 231900 step time: 00:00:00.158631 Performance: 67.691 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 10:43:46,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231900 46380 162.1 93.829 17766 -17672 -17672 -0.00081909 -0.000781 0.00060003 4.1741e+05 2024-05-08 10:44:02,221 INFO [main.py:798]
{rank 0/64} MD step = 232000 step time: 00:00:00.169235 Performance: 67.694 ns/day 0.355 hours/ns 3.917 steps/s 2024-05-08 10:44:07,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232000 46400 159.06 -339.95 17433 -17773 -17773 -0.00038097 -0.00076195 0.00089529 4.1758e+05 2024-05-08 10:44:23,621 INFO [main.py:798]
{rank 0/64} MD step = 232100 step time: 00:00:00.163125 Performance: 67.699 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-08 10:44:30,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232100 46420 161.33 -77.753 17682 -17760 -17760 -0.00091434 -0.00062861 0.00076195 4.1777e+05 2024-05-08 10:44:46,669 INFO [main.py:798]
{rank 0/64} MD step = 232200 step time: 00:00:00.165235 Performance: 67.702 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-08 10:44:53,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232200 46440 159.68 -441.15 17501 -17943 -17943 -0.00034764 -0.00075242 0.00081909 4.1789e+05 2024-05-08 10:45:16,661 INFO [main.py:798]
{rank 0/64} MD step = 232300 step time: 00:00:00.167248 Performance: 67.697 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-08 10:45:25,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232300 46460 161.05 14.539 17651 -17637 -17637 -0.00034288 -0.00062861 0.00045717 4.1814e+05 2024-05-08 10:45:41,198 INFO [main.py:798]
{rank 0/64} MD step = 232400 step time: 00:00:00.153779 Performance: 67.698 ns/day 0.355 hours/ns 3.918 steps/s 2024-05-08 10:45:46,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232400 46480 159.2 -366.65 17448 -17815 -17815 -0.00060956 -0.00054289 0.00062861 4.183e+05 2024-05-08 10:46:03,081 INFO [main.py:798]
{rank 0/64} MD step = 232500 step time: 00:00:00.162768 Performance: 67.702 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-08 10:46:11,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232500 46500 159.19 -267.5 17447 -17715 -17715 -0.00083814 -0.00047622 0.00045717 4.1845e+05 2024-05-08 10:46:27,631 INFO [main.py:798]
{rank 0/64} MD step = 232600 step time: 00:00:00.153500 Performance: 67.703 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-08 10:46:33,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232600 46520 158.72 -93.361 17396 -17489 -17489 -0.00053336 -0.00047622 0.00053336 4.1861e+05 2024-05-08 10:46:49,826 INFO [main.py:798]
{rank 0/64} MD step = 232700 step time: 00:00:00.149593 Performance: 67.707 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-08 10:46:55,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232700 46540 158.26 -197.66 17345 -17543 -17543 -0.00053336 -0.00051908 0.00032383 4.188e+05 2024-05-08 10:47:11,629 INFO [main.py:798]
{rank 0/64} MD step = 232800 step time: 00:00:00.157321 Performance: 67.711 ns/day 0.354 hours/ns 3.918 steps/s 2024-05-08 10:47:18,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232800 46560 159.34 84.125 17463 -17379 -17379 -0.00057146 -0.00048098 0.00061908 4.1903e+05 2024-05-08 10:47:34,346 INFO [main.py:798]
{rank 0/64} MD step = 232900 step time: 00:00:00.161606 Performance: 67.714 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-08 10:47:40,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232900 46580 160.82 -109.39 17626 -17735 -17735 -0.00022858 -0.00044288 0.00068575 4.1916e+05 2024-05-08 10:47:56,456 INFO [main.py:798]
{rank 0/64} MD step = 233000 step time: 00:00:00.170310 Performance: 67.718 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-08 10:48:02,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233000 46600 158.87 -269.64 17413 -17682 -17682 -0.00065718 -0.00041907 0.00045717 4.1937e+05 2024-05-08 10:48:18,944 INFO [main.py:798]
{rank 0/64} MD step = 233100 step time: 00:00:00.161925 Performance: 67.722 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-08 10:48:25,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233100 46620 160.19 -327.37 17557 -17885 -17885 -0.00041907 -0.00072385 0.00057146 4.1953e+05 2024-05-08 10:48:41,810 INFO [main.py:798]
{rank 0/64} MD step = 233200 step time: 00:00:00.154854 Performance: 67.725 ns/day 0.354 hours/ns 3.919 steps/s 2024-05-08 10:48:46,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233200 46640 160.75 -169.89 17619 -17789 -17789 -0.00068575 -0.00060956 0.00049527 4.1969e+05 2024-05-08 10:49:03,232 INFO [main.py:798]
{rank 0/64} MD step = 233300 step time: 00:00:00.161283 Performance: 67.729 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 10:49:10,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233300 46660 158.92 -265.43 17418 -17683 -17683 -0.00076195 -0.00080005 0.00034288 4.1987e+05 2024-05-08 10:49:26,776 INFO [main.py:798]
{rank 0/64} MD step = 233400 step time: 00:00:00.152157 Performance: 67.732 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 10:49:33,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233400 46680 159.41 -217.35 17471 -17688 -17688 -0.00087624 -0.00057146 0.00064766 4.2004e+05 2024-05-08 10:49:49,092 INFO [main.py:798]
{rank 0/64} MD step = 233500 step time: 00:00:00.158356 Performance: 67.735 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 10:49:54,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233500 46700 157.77 -624.94 17292 -17917 -17917 -0.0007048 -0.00083814 0.00081909 4.2022e+05 2024-05-08 10:50:10,790 INFO [main.py:798]
{rank 0/64} MD step = 233600 step time: 00:00:00.150407 Performance: 67.740 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 10:50:16,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233600 46720 160.2 -227.88 17558 -17786 -17786 -0.000781 -0.00076195 0.0007048 4.2043e+05 2024-05-08 10:50:32,537 INFO [main.py:798]
{rank 0/64} MD step = 233700 step time: 00:00:00.162038 Performance: 67.744 ns/day 0.354 hours/ns 3.920 steps/s 2024-05-08 10:50:38,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233700 46740 160.21 79.89 17559 -17479 -17479 -0.00038097 -0.00026192 0.00085719 4.2065e+05 2024-05-08 10:50:54,714 INFO [main.py:798]
{rank 0/64} MD step = 233800 step time: 00:00:00.160609 Performance: 67.748 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 10:50:58,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233800 46760 162.22 15.367 17779 -17764 -17764 -0.00041907 -0.00055241 0.00049527 4.2085e+05 2024-05-08 10:51:15,907 INFO [main.py:798]
{rank 0/64} MD step = 233900 step time: 00:00:00.158473 Performance: 67.753 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 10:51:21,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233900 46780 160.99 -33.806 17645 -17678 -17678 -0.00091434 -0.00059051 0.00083814 4.2105e+05 2024-05-08 10:51:38,384 INFO [main.py:798]
{rank 0/64} MD step = 234000 step time: 00:00:00.165839 Performance: 67.756 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 10:51:43,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234000 46800 159.99 -27.266 17535 -17562 -17562 -0.00047622 -0.00081909 0.00060956 4.2122e+05 2024-05-08 10:52:00,143 INFO [main.py:798]
{rank 0/64} MD step = 234100 step time: 00:00:00.166420 Performance: 67.760 ns/day 0.354 hours/ns 3.921 steps/s 2024-05-08 10:52:05,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234100 46820 158.43 -444.65 17364 -17809 -17809 -0.00029525 -0.00060956 0.00045717 4.2137e+05 2024-05-08 10:52:21,158 INFO [main.py:798]
{rank 0/64} MD step = 234200 step time: 00:00:00.161126 Performance: 67.765 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 10:52:25,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234200 46840 164.11 408.95 17987 -17578 -17578 -0.00095243 -0.00095243 0.00053336 4.216e+05 2024-05-08 10:52:41,713 INFO [main.py:798]
{rank 0/64} MD step = 234300 step time: 00:00:00.166891 Performance: 67.771 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 10:52:47,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234300 46860 160.88 77.826 17633 -17555 -17555 -0.00045717 -0.00049527 0.00096196 4.2177e+05 2024-05-08 10:53:03,093 INFO [main.py:798]
{rank 0/64} MD step = 234400 step time: 00:00:00.161484 Performance: 67.776 ns/day 0.354 hours/ns 3.922 steps/s 2024-05-08 10:53:07,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234400 46880 161.05 -157.7 17652 -17809 -17809 -0.0007429 -0.00080005 0.00053336 4.2188e+05 2024-05-08 10:53:23,996 INFO [main.py:798]
{rank 0/64} MD step = 234500 step time: 00:00:00.158038 Performance: 67.781 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 10:53:29,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234500 46900 161.04 -22.887 17650 -17673 -17673 -0.00076195 -0.00095243 0.00076195 4.2206e+05 2024-05-08 10:53:45,007 INFO [main.py:798]
{rank 0/64} MD step = 234600 step time: 00:00:00.163243 Performance: 67.786 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 10:53:56,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234600 46920 156.52 -497.32 17154 -17652 -17652 -0.000781 -0.00050479 0.00069528 4.2222e+05 2024-05-08 10:54:12,049 INFO [main.py:798]
{rank 0/64} MD step = 234700 step time: 00:00:00.168047 Performance: 67.784 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 10:54:17,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234700 46940 160.53 48.141 17595 -17546 -17546 -0.00060956 -0.00083814 0.00030478 4.2239e+05 2024-05-08 10:54:33,719 INFO [main.py:798]
{rank 0/64} MD step = 234800 step time: 00:00:00.157675 Performance: 67.788 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 10:54:39,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234800 46960 159.44 -397.76 17475 -17873 -17873 -0.00060956 -0.00060956 0.00060956 4.2252e+05 2024-05-08 10:54:55,649 INFO [main.py:798]
{rank 0/64} MD step = 234900 step time: 00:00:00.155598 Performance: 67.793 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 10:55:00,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234900 46980 161.01 -263.93 17647 -17911 -17911 -0.00057146 -0.00034288 0.00076195 4.2267e+05 2024-05-08 10:55:19,759 INFO [main.py:798]
{rank 0/64} MD step = 235000 step time: 00:00:00.157567 Performance: 67.794 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 10:55:26,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235000 47000 159.08 -380.85 17435 -17816 -17816 -0.00038097 -0.00076195 0.00053336 4.2284e+05 2024-05-08 10:55:42,171 INFO [main.py:798]
{rank 0/64} MD step = 235100 step time: 00:00:00.162475 Performance: 67.798 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 10:55:53,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235100 47020 163.17 338.5 17883 -17545 -17545 -0.00099053 -0.00083814 0.00064766 4.2306e+05 2024-05-08 10:56:09,613 INFO [main.py:798]
{rank 0/64} MD step = 235200 step time: 00:00:00.159399 Performance: 67.795 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 10:56:15,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235200 47040 160.4 -275.98 17580 -17856 -17856 -0.00036193 -0.00076195 0.0007048 4.2321e+05 2024-05-08 10:56:31,843 INFO [main.py:798]
{rank 0/64} MD step = 235300 step time: 00:00:00.163217 Performance: 67.799 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 10:56:42,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235300 47060 158.59 -233.21 17382 -17615 -17615 -0.00053336 -0.00081909 0.00059051 4.234e+05 2024-05-08 10:56:58,593 INFO [main.py:798]
{rank 0/64} MD step = 235400 step time: 00:00:00.165872 Performance: 67.798 ns/day 0.354 hours/ns 3.923 steps/s 2024-05-08 10:57:04,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235400 47080 160.57 -5.3976 17599 -17604 -17604 -0.00099053 -0.00089529 0.00099053 4.2355e+05 2024-05-08 10:57:20,401 INFO [main.py:798]
{rank 0/64} MD step = 235500 step time: 00:00:00.161601 Performance: 67.802 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 10:57:26,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235500 47100 159.5 -51.135 17481 -17532 -17532 -0.00040002 -0.00043812 0.00076195 4.2374e+05 2024-05-08 10:57:42,288 INFO [main.py:798]
{rank 0/64} MD step = 235600 step time: 00:00:00.162035 Performance: 67.806 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 10:57:48,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235600 47120 159.71 -204.86 17504 -17709 -17709 -0.00051431 -0.00053336 0.00034288 4.2387e+05 2024-05-08 10:58:03,927 INFO [main.py:798]
{rank 0/64} MD step = 235700 step time: 00:00:00.161365 Performance: 67.810 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 10:58:09,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235700 47140 158.71 -525.1 17395 -17920 -17920 -0.00053336 -0.00060956 0.00091434 4.2402e+05 2024-05-08 10:58:25,522 INFO [main.py:798]
{rank 0/64} MD step = 235800 step time: 00:00:00.156953 Performance: 67.815 ns/day 0.354 hours/ns 3.924 steps/s 2024-05-08 10:58:30,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235800 47160 158.97 -434.47 17423 -17857 -17857 -0.00064766 -0.00093339 0.00034288 4.2422e+05 2024-05-08 10:58:46,663 INFO [main.py:798]
{rank 0/64} MD step = 235900 step time: 00:00:00.165334 Performance: 67.819 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-08 10:58:52,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235900 47180 157.55 -483.77 17268 -17752 -17752 -0.00053336 -0.00060956 0.00036193 4.2439e+05 2024-05-08 10:59:08,234 INFO [main.py:798]
{rank 0/64} MD step = 236000 step time: 00:00:00.151359 Performance: 67.824 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-08 10:59:13,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236000 47200 158.38 -475.82 17359 -17835 -17835 -0.00064766 -0.00045717 0.00062861 4.2464e+05 2024-05-08 10:59:29,982 INFO [main.py:798]
{rank 0/64} MD step = 236100 step time: 00:00:00.149093 Performance: 67.828 ns/day 0.354 hours/ns 3.925 steps/s 2024-05-08 10:59:35,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236100 47220 161.23 -195.14 17671 -17866 -17866 -0.00022858 -0.00076195 0.00045717 4.2477e+05 2024-05-08 10:59:51,226 INFO [main.py:798]
{rank 0/64} MD step = 236200 step time: 00:00:00.156403 Performance: 67.833 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-08 10:59:55,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236200 47240 158.66 -428.12 17390 -17818 -17818 -0.00068575 -0.00083814 0.00068575 4.2491e+05 2024-05-08 11:00:12,181 INFO [main.py:798]
{rank 0/64} MD step = 236300 step time: 00:00:00.148099 Performance: 67.838 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-08 11:00:17,832 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236300 47260 159.09 -273.25 17437 -17710 -17710 -0.00034288 -0.00043812 0.00076195 4.2509e+05 2024-05-08 11:00:34,037 INFO [main.py:798]
{rank 0/64} MD step = 236400 step time: 00:00:00.154906 Performance: 67.842 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-08 11:00:40,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236400 47280 163.26 275.58 17893 -17618 -17618 -0.00055241 -0.00062861 0.00041907 4.2534e+05 2024-05-08 11:00:56,211 INFO [main.py:798]
{rank 0/64} MD step = 236500 step time: 00:00:00.166898 Performance: 67.846 ns/day 0.354 hours/ns 3.926 steps/s 2024-05-08 11:01:00,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236500 47300 160.92 -90.274 17638 -17728 -17728 -0.00047622 -0.00041907 0.00071433 4.255e+05 2024-05-08 11:01:17,105 INFO [main.py:798]
{rank 0/64} MD step = 236600 step time: 00:00:00.159916 Performance: 67.851 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 11:01:23,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236600 47320 161.08 -164.71 17655 -17820 -17820 -0.00083814 -0.00072385 0.00064766 4.2567e+05 2024-05-08 11:01:39,853 INFO [main.py:798]
{rank 0/64} MD step = 236700 step time: 00:00:00.151446 Performance: 67.854 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 11:01:47,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236700 47340 159.6 -177.92 17493 -17670 -17670 -0.0002524 -0.00072385 0.00053336 4.2583e+05 2024-05-08 11:02:04,032 INFO [main.py:798]
{rank 0/64} MD step = 236800 step time: 00:00:00.159224 Performance: 67.855 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 11:02:09,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236800 47360 158.68 -376.37 17391 -17768 -17768 -0.00053336 -0.00068575 0.00051431 4.2598e+05 2024-05-08 11:02:26,187 INFO [main.py:798]
{rank 0/64} MD step = 236900 step time: 00:00:00.162550 Performance: 67.859 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 11:02:31,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236900 47380 157.59 -442.68 17272 -17714 -17714 -0.00060956 -0.00072385 0.00065718 4.2618e+05 2024-05-08 11:02:47,947 INFO [main.py:798]
{rank 0/64} MD step = 237000 step time: 00:00:00.151798 Performance: 67.863 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 11:02:53,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237000 47400 159.51 -259.85 17482 -17742 -17742 -0.00062861 -0.00055241 0.00053336 4.2636e+05 2024-05-08 11:03:10,194 INFO [main.py:798]
{rank 0/64} MD step = 237100 step time: 00:00:00.147868 Performance: 67.867 ns/day 0.354 hours/ns 3.927 steps/s 2024-05-08 11:03:16,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237100 47420 160.38 -165.09 17577 -17743 -17743 -0.00034288 -0.00063813 0.00051431 4.265e+05 2024-05-08 11:03:33,303 INFO [main.py:798]
{rank 0/64} MD step = 237200 step time: 00:00:00.148541 Performance: 67.870 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 11:03:37,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237200 47440 161.31 154.81 17680 -17525 -17525 -0.00045717 -0.00080005 0.00032383 4.2669e+05 2024-05-08 11:03:54,196 INFO [main.py:798]
{rank 0/64} MD step = 237300 step time: 00:00:00.143082 Performance: 67.875 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 11:03:59,305 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237300 47460 160.3 52.429 17569 -17517 -17517 -0.00060956 -0.00087624 0.00053336 4.2684e+05 2024-05-08 11:04:15,827 INFO [main.py:798]
{rank 0/64} MD step = 237400 step time: 00:00:00.144579 Performance: 67.879 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 11:04:21,467 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237400 47480 158.44 -215.46 17366 -17581 -17581 -0.00041907 -0.00045717 0.00064766 4.2699e+05 2024-05-08 11:04:37,513 INFO [main.py:798]
{rank 0/64} MD step = 237500 step time: 00:00:00.159500 Performance: 67.883 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 11:04:41,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237500 47500 159.19 -266.27 17447 -17714 -17714 -0.00057146 -0.00090481 0.001181 4.2714e+05 2024-05-08 11:04:58,076 INFO [main.py:798]
{rank 0/64} MD step = 237600 step time: 00:00:00.154394 Performance: 67.889 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 11:05:05,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237600 47520 160.16 -239.37 17553 -17793 -17793 -0.00071433 -0.00076195 0.00060956 4.273e+05 2024-05-08 11:05:23,802 INFO [main.py:798]
{rank 0/64} MD step = 237700 step time: 00:00:00.152656 Performance: 67.888 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 11:05:36,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237700 47540 159.57 -172.26 17489 -17661 -17661 -0.00062861 -0.00051431 0.00045717 4.2747e+05 2024-05-08 11:05:52,409 INFO [main.py:798]
{rank 0/64} MD step = 237800 step time: 00:00:00.145969 Performance: 67.885 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 11:06:02,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237800 47560 160.74 258.3 17618 -17359 -17359 -0.00062861 -0.00064766 0.0006667 4.2767e+05 2024-05-08 11:06:18,035 INFO [main.py:798]
{rank 0/64} MD step = 237900 step time: 00:00:00.153222 Performance: 67.885 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 11:06:27,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 237900 47580 159.39 -141.86 17469 -17611 -17611 -0.00083814 -0.00030478 0.00040002 4.2785e+05 2024-05-08 11:06:42,801 INFO [main.py:798]
{rank 0/64} MD step = 238000 step time: 00:00:00.160262 Performance: 67.885 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 11:06:55,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238000 47600 160.33 -178.51 17572 -17751 -17751 -0.00083814 -0.00054289 0.00052384 4.2801e+05 2024-05-08 11:07:10,951 INFO [main.py:798]
{rank 0/64} MD step = 238100 step time: 00:00:00.152999 Performance: 67.882 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 11:07:19,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238100 47620 159.46 -279.77 17477 -17756 -17756 -0.00083814 -0.00038097 0.00068575 4.2819e+05 2024-05-08 11:07:35,519 INFO [main.py:798]
{rank 0/64} MD step = 238200 step time: 00:00:00.159508 Performance: 67.883 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 11:07:43,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238200 47640 161.42 90.244 17692 -17602 -17602 -0.00030478 -0.00097148 0.000781 4.2837e+05 2024-05-08 11:08:00,197 INFO [main.py:798]
{rank 0/64} MD step = 238300 step time: 00:00:00.156599 Performance: 67.884 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 11:08:06,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238300 47660 157.16 -387.49 17225 -17612 -17612 -0.00095243 -0.0006667 9.5243e-05 4.2849e+05 2024-05-08 11:08:23,717 INFO [main.py:798]
{rank 0/64} MD step = 238400 step time: 00:00:00.158041 Performance: 67.886 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 11:08:44,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238400 47680 163.07 91.49 17873 -17782 -17782 -0.00041907 -0.000781 0.00045717 4.2869e+05 2024-05-08 11:09:00,585 INFO [main.py:798]
{rank 0/64} MD step = 238500 step time: 00:00:00.160761 Performance: 67.874 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 11:09:08,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238500 47700 159.67 -212.75 17500 -17712 -17712 -0.00081909 -0.00044764 0.00045717 4.2885e+05 2024-05-08 11:09:23,878 INFO [main.py:798]
{rank 0/64} MD step = 238600 step time: 00:00:00.166010 Performance: 67.876 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 11:09:29,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238600 47720 158.44 -210.78 17365 -17576 -17576 -0.00089529 -0.00072385 0.00060003 4.2899e+05 2024-05-08 11:09:46,959 INFO [main.py:798]
{rank 0/64} MD step = 238700 step time: 00:00:00.172269 Performance: 67.879 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 11:09:52,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238700 47740 160.4 84.777 17580 -17496 -17496 -0.00083814 -0.00076195 0.00060956 4.2917e+05 2024-05-08 11:10:08,143 INFO [main.py:798]
{rank 0/64} MD step = 238800 step time: 00:00:00.164676 Performance: 67.884 ns/day 0.354 hours/ns 3.928 steps/s 2024-05-08 11:10:13,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238800 47760 158.01 -514.11 17318 -17832 -17832 -0.00057146 -0.0010286 0.00045717 4.2934e+05 2024-05-08 11:10:29,693 INFO [main.py:798]
{rank 0/64} MD step = 238900 step time: 00:00:00.167122 Performance: 67.888 ns/day 0.354 hours/ns 3.929 steps/s 2024-05-08 11:10:34,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238900 47780 160.24 -123.6 17562 -17686 -17686 -0.0012382 -0.00049527 0.00091434 4.2954e+05 2024-05-08 11:10:50,073 INFO [main.py:798]
{rank 0/64} MD step = 239000 step time: 00:00:00.163732 Performance: 67.894 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 11:10:55,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239000 47800 160.64 -84.369 17606 -17691 -17691 -0.00032383 -0.00072385 0.00087624 4.2973e+05 2024-05-08 11:11:10,910 INFO [main.py:798]
{rank 0/64} MD step = 239100 step time: 00:00:00.199184 Performance: 67.899 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 11:11:24,116 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239100 47820 161.43 66.142 17693 -17627 -17627 -0.0010477 -0.00020954 0.00055241 4.2993e+05 2024-05-08 11:11:40,102 INFO [main.py:798]
{rank 0/64} MD step = 239200 step time: 00:00:00.163044 Performance: 67.895 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 11:11:47,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239200 47840 158.8 -342.89 17405 -17747 -17747 -0.00053336 -0.00043812 0.00072385 4.3008e+05 2024-05-08 11:12:03,217 INFO [main.py:798]
{rank 0/64} MD step = 239300 step time: 00:00:00.159937 Performance: 67.897 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 11:12:12,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239300 47860 160.26 -108.95 17565 -17674 -17674 -0.00063813 -0.00057146 0.00055241 4.303e+05 2024-05-08 11:12:27,555 INFO [main.py:798]
{rank 0/64} MD step = 239400 step time: 00:00:00.160020 Performance: 67.898 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 11:12:36,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239400 47880 161.89 163.2 17743 -17580 -17580 -0.00069528 -0.00026668 0.0003905 4.3051e+05 2024-05-08 11:12:52,079 INFO [main.py:798]
{rank 0/64} MD step = 239500 step time: 00:00:00.159832 Performance: 67.899 ns/day 0.353 hours/ns 3.929 steps/s 2024-05-08 11:12:58,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239500 47900 161.26 -36.173 17675 -17711 -17711 -0.00051431 -0.00030478 0.0007048 4.3065e+05 2024-05-08 11:13:14,375 INFO [main.py:798]
{rank 0/64} MD step = 239600 step time: 00:00:00.156210 Performance: 67.903 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 11:13:21,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239600 47920 159.9 -133.39 17526 -17659 -17659 -0.00057146 -0.00051431 0.00088576 4.3085e+05 2024-05-08 11:13:37,218 INFO [main.py:798]
{rank 0/64} MD step = 239700 step time: 00:00:00.159632 Performance: 67.906 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 11:13:43,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239700 47940 163.12 158.68 17878 -17719 -17719 -0.00068575 -0.00068575 0.00072385 4.3101e+05 2024-05-08 11:13:59,560 INFO [main.py:798]
{rank 0/64} MD step = 239800 step time: 00:00:00.159191 Performance: 67.909 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 11:14:04,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239800 47960 160 -153.11 17536 -17689 -17689 -0.00095243 -0.0003524 0.00059051 4.3115e+05 2024-05-08 11:14:21,396 INFO [main.py:798]
{rank 0/64} MD step = 239900 step time: 00:00:00.159434 Performance: 67.913 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 11:14:26,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239900 47980 159.93 -221.93 17529 -17751 -17751 -0.00059051 -0.00063337 0.00062861 4.3132e+05 2024-05-08 11:14:42,850 INFO [main.py:798]
{rank 0/64} MD step = 240000 step time: 00:00:00.168435 Performance: 67.918 ns/day 0.353 hours/ns 3.930 steps/s 2024-05-08 11:14:48,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240000 48000 159.52 -14.664 17484 -17498 -17498 -0.000781 -0.00080005 0.00045717 4.315e+05 2024-05-08 11:15:04,244 INFO [main.py:798]
{rank 0/64} MD step = 240100 step time: 00:00:00.163659 Performance: 67.922 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 11:15:09,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240100 48020 161.11 -164.76 17658 -17823 -17823 -0.0006667 -0.0007048 0.00087624 4.3162e+05 2024-05-08 11:15:26,923 INFO [main.py:798]
{rank 0/64} MD step = 240200 step time: 00:00:00.159859 Performance: 67.925 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 11:15:32,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240200 48040 160.2 -224.24 17558 -17782 -17782 -0.00060956 -0.00064766 0.00041907 4.3178e+05 2024-05-08 11:15:49,213 INFO [main.py:798]
{rank 0/64} MD step = 240300 step time: 00:00:00.165203 Performance: 67.929 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 11:15:56,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240300 48060 160 39.171 17536 -17497 -17497 -0.00068575 -0.00030478 0.00020954 4.3199e+05 2024-05-08 11:16:13,113 INFO [main.py:798]
{rank 0/64} MD step = 240400 step time: 00:00:00.174309 Performance: 67.931 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 11:16:18,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240400 48080 159.37 -431.23 17467 -17898 -17898 -0.00043812 -0.00038097 0.000781 4.3213e+05 2024-05-08 11:16:34,926 INFO [main.py:798]
{rank 0/64} MD step = 240500 step time: 00:00:00.164230 Performance: 67.935 ns/day 0.353 hours/ns 3.931 steps/s 2024-05-08 11:16:40,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240500 48100 159.28 -519.53 17457 -17977 -17977 -0.00026668 -0.00038097 0.00083814 4.3233e+05 2024-05-08 11:16:56,751 INFO [main.py:798]
{rank 0/64} MD step = 240600 step time: 00:00:00.163526 Performance: 67.939 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 11:17:04,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240600 48120 161.99 51.685 17755 -17703 -17703 -0.00045717 -0.00075242 0.00093339 4.3252e+05 2024-05-08 11:17:20,062 INFO [main.py:798]
{rank 0/64} MD step = 240700 step time: 00:00:00.160749 Performance: 67.941 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 11:17:26,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240700 48140 159.74 -222.71 17508 -17730 -17730 -0.00061908 -0.00093339 0.00049527 4.3268e+05 2024-05-08 11:17:42,702 INFO [main.py:798]
{rank 0/64} MD step = 240800 step time: 00:00:00.162322 Performance: 67.944 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 11:17:48,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240800 48160 159.67 48.784 17500 -17451 -17451 -0.00068575 -0.00060956 0.00053336 4.3289e+05 2024-05-08 11:18:05,111 INFO [main.py:798]
{rank 0/64} MD step = 240900 step time: 00:00:00.159904 Performance: 67.947 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 11:18:10,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240900 48180 161.5 -16.705 17701 -17717 -17717 -0.00059051 -0.00057146 0.00081909 4.3311e+05 2024-05-08 11:18:28,801 INFO [main.py:798]
{rank 0/64} MD step = 241000 step time: 00:00:00.166547 Performance: 67.949 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 11:18:34,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241000 48200 158.99 -296.19 17425 -17721 -17721 -0.0010477 -0.0010096 0.00045717 4.3329e+05 2024-05-08 11:18:50,731 INFO [main.py:798]
{rank 0/64} MD step = 241100 step time: 00:00:00.167397 Performance: 67.953 ns/day 0.353 hours/ns 3.932 steps/s 2024-05-08 11:18:57,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241100 48220 158.85 -323.61 17410 -17734 -17734 -0.00051431 -0.00057146 0.001181 4.3342e+05 2024-05-08 11:19:13,125 INFO [main.py:798]
{rank 0/64} MD step = 241200 step time: 00:00:00.171937 Performance: 67.957 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 11:19:18,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241200 48240 159.73 -146.98 17507 -17654 -17654 -0.00095243 -0.00075719 0.00090481 4.3361e+05 2024-05-08 11:19:34,884 INFO [main.py:798]
{rank 0/64} MD step = 241300 step time: 00:00:00.163071 Performance: 67.961 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 11:19:40,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241300 48260 158.51 -555.37 17373 -17928 -17928 -0.00093339 -0.00045717 0.00068575 4.338e+05 2024-05-08 11:19:56,605 INFO [main.py:798]
{rank 0/64} MD step = 241400 step time: 00:00:00.154332 Performance: 67.965 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 11:20:05,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241400 48280 158.52 -255.35 17374 -17629 -17629 -0.00076195 -0.00059051 0.0007048 4.3404e+05 2024-05-08 11:20:21,040 INFO [main.py:798]
{rank 0/64} MD step = 241500 step time: 00:00:00.164826 Performance: 67.966 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 11:20:27,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241500 48300 159.68 -406.92 17501 -17908 -17908 -0.00041907 -0.00071433 0.00049527 4.3417e+05 2024-05-08 11:20:43,662 INFO [main.py:798]
{rank 0/64} MD step = 241600 step time: 00:00:00.160396 Performance: 67.969 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 11:20:50,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241600 48320 159.74 -334.45 17508 -17842 -17842 -0.0007048 -0.00041907 0.00036193 4.3438e+05 2024-05-08 11:21:05,889 INFO [main.py:798]
{rank 0/64} MD step = 241700 step time: 00:00:00.156252 Performance: 67.972 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:21:21,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241700 48340 161.52 -115.05 17703 -17818 -17818 -0.00083814 -0.00061908 0.00055241 4.3456e+05 2024-05-08 11:21:36,277 INFO [main.py:798]
{rank 0/64} MD step = 241800 step time: 00:00:00.180745 Performance: 67.967 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 11:21:44,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241800 48360 162.39 200.55 17798 -17598 -17598 -0.00087624 -0.00051431 0.00034288 4.348e+05 2024-05-08 11:22:00,458 INFO [main.py:798]
{rank 0/64} MD step = 241900 step time: 00:00:00.159888 Performance: 67.968 ns/day 0.353 hours/ns 3.933 steps/s 2024-05-08 11:22:06,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241900 48380 158.8 -252.69 17405 -17657 -17657 -0.000781 -0.00076195 0.00072385 4.3494e+05 2024-05-08 11:22:21,979 INFO [main.py:798]
{rank 0/64} MD step = 242000 step time: 00:00:00.160018 Performance: 67.973 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:22:30,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242000 48400 163.08 89.064 17873 -17784 -17784 -0.00076195 -0.00076195 0.00089529 4.3509e+05 2024-05-08 11:22:46,246 INFO [main.py:798]
{rank 0/64} MD step = 242100 step time: 00:00:00.181417 Performance: 67.974 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:22:53,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242100 48420 160.25 -75.006 17564 -17639 -17639 -0.00032383 -0.00053336 0.00080481 4.3528e+05 2024-05-08 11:23:09,906 INFO [main.py:798]
{rank 0/64} MD step = 242200 step time: 00:00:00.165243 Performance: 67.976 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:23:17,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242200 48440 159.96 -200.5 17531 -17732 -17732 -0.00072385 -0.00083814 0.00080005 4.3551e+05 2024-05-08 11:23:33,288 INFO [main.py:798]
{rank 0/64} MD step = 242300 step time: 00:00:00.167438 Performance: 67.978 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:23:39,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242300 48460 161.27 -38.265 17676 -17714 -17714 -0.00076195 -0.00049527 0.00041907 4.3567e+05 2024-05-08 11:23:55,463 INFO [main.py:798]
{rank 0/64} MD step = 242400 step time: 00:00:00.159370 Performance: 67.982 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:24:01,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242400 48480 161.56 88.491 17707 -17618 -17618 -0.00049527 -0.000781 0.00099053 4.3588e+05 2024-05-08 11:24:17,229 INFO [main.py:798]
{rank 0/64} MD step = 242500 step time: 00:00:00.160734 Performance: 67.986 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:24:24,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242500 48500 159.82 -326.64 17516 -17843 -17843 -0.00091434 -0.00080005 0.00068575 4.3599e+05 2024-05-08 11:24:43,410 INFO [main.py:798]
{rank 0/64} MD step = 242600 step time: 00:00:00.167896 Performance: 67.985 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:24:50,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242600 48520 159.36 -415.41 17467 -17882 -17882 -0.00093339 -0.00087624 0.00053336 4.362e+05 2024-05-08 11:25:09,736 INFO [main.py:798]
{rank 0/64} MD step = 242700 step time: 00:00:00.171800 Performance: 67.984 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:25:19,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242700 48540 161.01 -44.599 17647 -17692 -17692 -0.00090481 -0.00064766 0.00068575 4.364e+05 2024-05-08 11:25:35,899 INFO [main.py:798]
{rank 0/64} MD step = 242800 step time: 00:00:00.150297 Performance: 67.983 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:25:44,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242800 48560 161.68 177.67 17721 -17543 -17543 -0.00068575 -0.00059051 0.00068575 4.3662e+05 2024-05-08 11:26:00,774 INFO [main.py:798]
{rank 0/64} MD step = 242900 step time: 00:00:00.150118 Performance: 67.984 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:26:05,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242900 48580 157.26 -495.83 17235 -17731 -17731 -0.00058099 -0.00030478 0.00036193 4.368e+05 2024-05-08 11:26:22,431 INFO [main.py:798]
{rank 0/64} MD step = 243000 step time: 00:00:00.148562 Performance: 67.988 ns/day 0.353 hours/ns 3.934 steps/s 2024-05-08 11:26:28,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243000 48600 159.94 -64.432 17530 -17594 -17594 -0.00053336 -0.00082862 0.00081909 4.3698e+05 2024-05-08 11:26:45,282 INFO [main.py:798]
{rank 0/64} MD step = 243100 step time: 00:00:00.155674 Performance: 67.991 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 11:26:50,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243100 48620 162.64 56.524 17825 -17769 -17769 -0.00045717 -0.00068575 0.00038097 4.3715e+05 2024-05-08 11:27:06,926 INFO [main.py:798]
{rank 0/64} MD step = 243200 step time: 00:00:00.145831 Performance: 67.995 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 11:27:12,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243200 48640 158.36 -368.01 17356 -17724 -17724 -0.00053336 -0.00083814 0.00068575 4.3738e+05 2024-05-08 11:27:28,676 INFO [main.py:798]
{rank 0/64} MD step = 243300 step time: 00:00:00.141992 Performance: 67.999 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 11:27:35,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243300 48660 157.69 -376.66 17283 -17660 -17660 -0.00095243 -0.00063813 0.00068575 4.3753e+05 2024-05-08 11:27:51,371 INFO [main.py:798]
{rank 0/64} MD step = 243400 step time: 00:00:00.153044 Performance: 68.002 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 11:28:07,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243400 48680 157.81 -386.81 17296 -17683 -17683 -0.00045717 -0.00040002 0.00062861 4.3771e+05 2024-05-08 11:28:23,548 INFO [main.py:798]
{rank 0/64} MD step = 243500 step time: 00:00:00.164085 Performance: 67.994 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 11:28:29,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243500 48700 158.19 -364.86 17338 -17703 -17703 -0.000781 -0.00076195 0.00041907 4.3789e+05 2024-05-08 11:28:45,145 INFO [main.py:798]
{rank 0/64} MD step = 243600 step time: 00:00:00.166177 Performance: 67.999 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 11:28:56,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243600 48720 159.44 -329.36 17474 -17804 -17804 -0.000781 -0.00076195 0.00041907 4.3804e+05 2024-05-08 11:29:12,003 INFO [main.py:798]
{rank 0/64} MD step = 243700 step time: 00:00:00.166353 Performance: 67.997 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 11:29:17,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243700 48740 159.95 -236.68 17530 -17767 -17767 -0.00095243 -0.00068575 0.00066194 4.3826e+05 2024-05-08 11:29:33,255 INFO [main.py:798]
{rank 0/64} MD step = 243800 step time: 00:00:00.156287 Performance: 68.001 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 11:29:38,782 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243800 48760 158.99 -270.87 17425 -17696 -17696 -0.00060956 -0.00053336 0.00049527 4.384e+05 2024-05-08 11:29:55,164 INFO [main.py:798]
{rank 0/64} MD step = 243900 step time: 00:00:00.160537 Performance: 68.005 ns/day 0.353 hours/ns 3.935 steps/s 2024-05-08 11:30:01,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243900 48780 159.67 -207.24 17500 -17707 -17707 -0.0007429 -0.00038097 0.00055241 4.3857e+05 2024-05-08 11:30:17,295 INFO [main.py:798]
{rank 0/64} MD step = 244000 step time: 00:00:00.167077 Performance: 68.009 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-08 11:30:24,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244000 48800 160.16 -158.4 17554 -17712 -17712 -0.00045717 -0.00076195 0.00053336 4.3877e+05 2024-05-08 11:30:40,023 INFO [main.py:798]
{rank 0/64} MD step = 244100 step time: 00:00:00.163092 Performance: 68.012 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-08 11:30:45,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244100 48820 158.68 -226.47 17392 -17618 -17618 -0.00055241 -0.00091434 0.00038097 4.3897e+05 2024-05-08 11:31:01,056 INFO [main.py:798]
{rank 0/64} MD step = 244200 step time: 00:00:00.159620 Performance: 68.017 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-08 11:31:06,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244200 48840 159.63 -63.607 17496 -17560 -17560 -0.00099053 -0.00057146 0.00072385 4.3912e+05 2024-05-08 11:31:22,398 INFO [main.py:798]
{rank 0/64} MD step = 244300 step time: 00:00:00.154243 Performance: 68.021 ns/day 0.353 hours/ns 3.936 steps/s 2024-05-08 11:31:28,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244300 48860 158.18 -299.03 17337 -17636 -17636 -0.00062861 -0.0007429 0.00022858 4.3926e+05 2024-05-08 11:31:44,420 INFO [main.py:798]
{rank 0/64} MD step = 244400 step time: 00:00:00.152428 Performance: 68.025 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-08 11:31:50,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244400 48880 158.23 -456.78 17342 -17799 -17799 -0.00045717 -0.00045717 0.00068575 4.3943e+05 2024-05-08 11:32:07,078 INFO [main.py:798]
{rank 0/64} MD step = 244500 step time: 00:00:00.152535 Performance: 68.028 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-08 11:32:13,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244500 48900 161.07 91.672 17654 -17562 -17562 -0.00083814 -0.00072385 0.00064766 4.3961e+05 2024-05-08 11:32:29,615 INFO [main.py:798]
{rank 0/64} MD step = 244600 step time: 00:00:00.151371 Performance: 68.031 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-08 11:32:35,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244600 48920 159.19 -67.775 17447 -17515 -17515 -0.00038097 -0.00087624 0.0006667 4.398e+05 2024-05-08 11:32:51,753 INFO [main.py:798]
{rank 0/64} MD step = 244700 step time: 00:00:00.155716 Performance: 68.035 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-08 11:32:57,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244700 48940 158.15 -406.64 17333 -17740 -17740 -0.00080957 -0.00092386 0.00047622 4.3997e+05 2024-05-08 11:33:14,020 INFO [main.py:798]
{rank 0/64} MD step = 244800 step time: 00:00:00.157189 Performance: 68.038 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-08 11:33:23,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244800 48960 157.02 -667.07 17210 -17877 -17877 -0.00034288 -0.0010001 0.00091434 4.4009e+05 2024-05-08 11:33:40,140 INFO [main.py:798]
{rank 0/64} MD step = 244900 step time: 00:00:00.147229 Performance: 68.037 ns/day 0.353 hours/ns 3.937 steps/s 2024-05-08 11:33:46,454 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244900 48980 162.69 263.78 17831 -17567 -17567 -0.00051431 -0.00064766 0.00051431 4.4029e+05 2024-05-08 11:34:02,468 INFO [main.py:798]
{rank 0/64} MD step = 245000 step time: 00:00:00.150738 Performance: 68.041 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-08 11:34:07,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245000 49000 160.04 -68.745 17541 -17609 -17609 -0.00087624 -0.00024763 0.00038097 4.4046e+05 2024-05-08 11:34:24,448 INFO [main.py:798]
{rank 0/64} MD step = 245100 step time: 00:00:00.146353 Performance: 68.044 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-08 11:34:32,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245100 49020 158.5 -222.79 17371 -17594 -17594 -0.00022858 -0.00055241 0.00062861 4.4065e+05 2024-05-08 11:34:48,983 INFO [main.py:798]
{rank 0/64} MD step = 245200 step time: 00:00:00.163309 Performance: 68.045 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-08 11:34:56,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245200 49040 159.45 -156.75 17476 -17633 -17633 -0.00024763 -0.00043812 0.00025716 4.408e+05 2024-05-08 11:35:13,136 INFO [main.py:798]
{rank 0/64} MD step = 245300 step time: 00:00:00.161881 Performance: 68.047 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-08 11:35:18,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245300 49060 160.16 -170.51 17554 -17724 -17724 -0.00045717 -0.00072385 0.00083814 4.4103e+05 2024-05-08 11:35:34,961 INFO [main.py:798]
{rank 0/64} MD step = 245400 step time: 00:00:00.168029 Performance: 68.050 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-08 11:35:40,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245400 49080 159.16 -173.9 17444 -17618 -17618 -0.00080005 -0.00060956 0.00047622 4.4116e+05 2024-05-08 11:35:57,510 INFO [main.py:798]
{rank 0/64} MD step = 245500 step time: 00:00:00.161270 Performance: 68.054 ns/day 0.353 hours/ns 3.938 steps/s 2024-05-08 11:36:03,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245500 49100 161.17 42.666 17665 -17622 -17622 -0.0007429 -0.00080005 0.00091434 4.4133e+05 2024-05-08 11:36:19,375 INFO [main.py:798]
{rank 0/64} MD step = 245600 step time: 00:00:00.163883 Performance: 68.057 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-08 11:36:25,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245600 49120 157.92 -407.29 17308 -17715 -17715 -0.00049527 -0.00060956 0.00076195 4.415e+05 2024-05-08 11:36:41,616 INFO [main.py:798]
{rank 0/64} MD step = 245700 step time: 00:00:00.161357 Performance: 68.061 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-08 11:36:48,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245700 49140 160.74 -191.78 17617 -17809 -17809 -0.00083814 -0.00040002 0.00042383 4.4167e+05 2024-05-08 11:37:03,862 INFO [main.py:798]
{rank 0/64} MD step = 245800 step time: 00:00:00.158572 Performance: 68.064 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-08 11:37:11,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245800 49160 161.67 -138.68 17719 -17858 -17858 -0.00075242 -0.0006667 0.00040002 4.4185e+05 2024-05-08 11:37:26,120 INFO [main.py:798]
{rank 0/64} MD step = 245900 step time: 00:00:00.140707 Performance: 68.068 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-08 11:37:40,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245900 49180 159.13 -287.69 17441 -17729 -17729 -0.00057146 -0.00080005 0.00060956 4.4209e+05 2024-05-08 11:37:56,792 INFO [main.py:798]
{rank 0/64} MD step = 246000 step time: 00:00:00.145942 Performance: 68.062 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-08 11:38:03,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246000 49200 160.21 -99.956 17559 -17659 -17659 -0.00024763 -0.00099053 0.00045717 4.4225e+05 2024-05-08 11:38:19,625 INFO [main.py:798]
{rank 0/64} MD step = 246100 step time: 00:00:00.146329 Performance: 68.065 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-08 11:38:25,443 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246100 49220 159.23 -39.368 17451 -17491 -17491 -0.00062861 -0.00032383 0.00068575 4.4244e+05 2024-05-08 11:38:41,879 INFO [main.py:798]
{rank 0/64} MD step = 246200 step time: 00:00:00.148570 Performance: 68.068 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-08 11:38:47,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246200 49240 160.81 -56.619 17625 -17681 -17681 -0.00060956 -0.00033335 0.00053336 4.4262e+05 2024-05-08 11:39:03,343 INFO [main.py:798]
{rank 0/64} MD step = 246300 step time: 00:00:00.145015 Performance: 68.072 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-08 11:39:16,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246300 49260 161.12 -154.28 17659 -17813 -17813 -0.00082862 -0.00064766 0.00040002 4.4284e+05 2024-05-08 11:39:32,725 INFO [main.py:798]
{rank 0/64} MD step = 246400 step time: 00:00:00.156425 Performance: 68.068 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-08 11:39:40,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246400 49280 161.34 -94.502 17683 -17778 -17778 -0.00064766 -0.00064766 0.00091434 4.4302e+05 2024-05-08 11:39:56,307 INFO [main.py:798]
{rank 0/64} MD step = 246500 step time: 00:00:00.195997 Performance: 68.070 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-08 11:40:01,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246500 49300 160.37 -83.084 17577 -17660 -17660 -0.00027621 -0.00045717 0.00053336 4.4318e+05 2024-05-08 11:40:17,882 INFO [main.py:798]
{rank 0/64} MD step = 246600 step time: 00:00:00.152915 Performance: 68.074 ns/day 0.353 hours/ns 3.939 steps/s 2024-05-08 11:40:23,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246600 49320 157.69 -452.99 17283 -17736 -17736 -0.00072385 -0.00060956 0.00095243 4.4338e+05 2024-05-08 11:40:39,650 INFO [main.py:798]
{rank 0/64} MD step = 246700 step time: 00:00:00.153566 Performance: 68.078 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-08 11:40:46,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246700 49340 161.37 201.87 17687 -17485 -17485 -0.00062861 -0.00089529 0.00026668 4.4355e+05 2024-05-08 11:41:02,849 INFO [main.py:798]
{rank 0/64} MD step = 246800 step time: 00:00:00.157060 Performance: 68.080 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-08 11:41:09,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246800 49360 163.14 42.401 17880 -17838 -17838 -0.000781 -0.00045717 0.00097148 4.4374e+05 2024-05-08 11:41:25,437 INFO [main.py:798]
{rank 0/64} MD step = 246900 step time: 00:00:00.142126 Performance: 68.083 ns/day 0.353 hours/ns 3.940 steps/s 2024-05-08 11:41:32,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246900 49380 158.37 -402.33 17357 -17760 -17760 -0.00068575 -0.00038097 0.00068575 4.4389e+05 2024-05-08 11:41:48,600 INFO [main.py:798]
{rank 0/64} MD step = 247000 step time: 00:00:00.144807 Performance: 68.086 ns/day 0.352 hours/ns 3.940 steps/s 2024-05-08 11:41:54,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247000 49400 160.39 -92.533 17578 -17671 -17671 -0.00076195 -0.00062861 0.00068575 4.4408e+05 2024-05-08 11:42:10,181 INFO [main.py:798]
{rank 0/64} MD step = 247100 step time: 00:00:00.165196 Performance: 68.090 ns/day 0.352 hours/ns 3.940 steps/s 2024-05-08 11:42:16,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247100 49420 161.63 111.9 17714 -17602 -17602 -0.0010096 -0.00072861 0.000781 4.4426e+05 2024-05-08 11:42:32,026 INFO [main.py:798]
{rank 0/64} MD step = 247200 step time: 00:00:00.162567 Performance: 68.094 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-08 11:42:40,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247200 49440 159.13 -435.7 17441 -17876 -17876 -0.00081909 -0.00060956 0.00030478 4.4444e+05 2024-05-08 11:42:56,537 INFO [main.py:798]
{rank 0/64} MD step = 247300 step time: 00:00:00.161966 Performance: 68.095 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-08 11:43:07,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247300 49460 161.66 45.136 17719 -17673 -17673 -0.00061908 -0.00026668 0.00072385 4.4465e+05 2024-05-08 11:43:23,353 INFO [main.py:798]
{rank 0/64} MD step = 247400 step time: 00:00:00.160725 Performance: 68.093 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-08 11:43:28,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247400 49480 160.5 -197.08 17591 -17788 -17788 -0.00064766 -0.00045717 0.00064766 4.4478e+05 2024-05-08 11:43:54,034 INFO [main.py:798]
{rank 0/64} MD step = 247500 step time: 00:00:00.162523 Performance: 68.087 ns/day 0.352 hours/ns 3.940 steps/s 2024-05-08 11:43:59,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247500 49500 159.54 -268.52 17486 -17754 -17754 -0.00083814 -0.00050003 0.00087624 4.4499e+05 2024-05-08 11:44:15,599 INFO [main.py:798]
{rank 0/64} MD step = 247600 step time: 00:00:00.158673 Performance: 68.092 ns/day 0.352 hours/ns 3.940 steps/s 2024-05-08 11:44:20,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247600 49520 160.11 -384.85 17548 -17933 -17933 -0.00081909 -0.00091434 0.00040002 4.4517e+05 2024-05-08 11:44:36,802 INFO [main.py:798]
{rank 0/64} MD step = 247700 step time: 00:00:00.156287 Performance: 68.096 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-08 11:44:44,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247700 49540 159.59 -316.55 17491 -17808 -17808 -0.00091434 -0.00081909 7.6195e-05 4.4535e+05 2024-05-08 11:45:00,883 INFO [main.py:798]
{rank 0/64} MD step = 247800 step time: 00:00:00.149655 Performance: 68.098 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-08 11:45:11,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247800 49560 161.56 57.769 17707 -17649 -17649 -0.00072385 -0.00061908 0.0007429 4.4558e+05 2024-05-08 11:45:27,900 INFO [main.py:798]
{rank 0/64} MD step = 247900 step time: 00:00:00.164448 Performance: 68.096 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-08 11:45:33,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247900 49580 159.09 -374.92 17437 -17812 -17812 -0.00035716 -0.00036193 0.00015239 4.4567e+05 2024-05-08 11:45:50,311 INFO [main.py:798]
{rank 0/64} MD step = 248000 step time: 00:00:00.165427 Performance: 68.099 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-08 11:45:56,455 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248000 49600 158.75 -466.4 17399 -17865 -17865 -0.00051431 -0.00064766 0.00076195 4.4587e+05 2024-05-08 11:46:12,935 INFO [main.py:798]
{rank 0/64} MD step = 248100 step time: 00:00:00.163045 Performance: 68.102 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-08 11:46:19,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248100 49620 160.88 6.2909 17633 -17626 -17626 -0.00041431 -0.00025716 0.00068575 4.4608e+05 2024-05-08 11:46:35,554 INFO [main.py:798]
{rank 0/64} MD step = 248200 step time: 00:00:00.167591 Performance: 68.105 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-08 11:46:45,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248200 49640 159.34 -158.6 17464 -17623 -17623 -0.00060956 -0.00038097 0.00076195 4.4626e+05 2024-05-08 11:47:01,970 INFO [main.py:798]
{rank 0/64} MD step = 248300 step time: 00:00:00.164096 Performance: 68.104 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-08 11:47:08,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248300 49660 162.05 93.107 17761 -17668 -17668 -0.00057146 -0.00076195 0.00068575 4.4646e+05 2024-05-08 11:47:24,960 INFO [main.py:798]
{rank 0/64} MD step = 248400 step time: 00:00:00.162439 Performance: 68.106 ns/day 0.352 hours/ns 3.941 steps/s 2024-05-08 11:47:31,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248400 49680 160.84 -104.25 17628 -17732 -17732 -0.00095243 -0.00045717 0.00099053 4.4662e+05 2024-05-08 11:47:47,520 INFO [main.py:798]
{rank 0/64} MD step = 248500 step time: 00:00:00.166456 Performance: 68.109 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-08 11:47:53,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248500 49700 161.17 -103.08 17664 -17767 -17767 -0.00073337 -0.00049527 0.00049527 4.4679e+05 2024-05-08 11:48:09,295 INFO [main.py:798]
{rank 0/64} MD step = 248600 step time: 00:00:00.167273 Performance: 68.113 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-08 11:48:15,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248600 49720 162.02 204.47 17758 -17553 -17553 -0.00038097 -0.00050479 0.00057146 4.4697e+05 2024-05-08 11:48:32,593 INFO [main.py:798]
{rank 0/64} MD step = 248700 step time: 00:00:00.163652 Performance: 68.116 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-08 11:48:40,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248700 49740 159.34 -165.65 17464 -17629 -17629 -0.00060956 -0.00043812 0.00034288 4.471e+05 2024-05-08 11:48:56,563 INFO [main.py:798]
{rank 0/64} MD step = 248800 step time: 00:00:00.164148 Performance: 68.117 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-08 11:49:02,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248800 49760 161.29 -105.67 17677 -17783 -17783 -0.00049527 -0.000781 0.00090481 4.4726e+05 2024-05-08 11:49:18,910 INFO [main.py:798]
{rank 0/64} MD step = 248900 step time: 00:00:00.161878 Performance: 68.120 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-08 11:49:24,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248900 49780 158.7 -333.03 17394 -17727 -17727 -0.00069528 -0.00053336 0.00076195 4.4747e+05 2024-05-08 11:49:40,928 INFO [main.py:798]
{rank 0/64} MD step = 249000 step time: 00:00:00.163303 Performance: 68.124 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-08 11:49:49,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249000 49800 160.22 -53.466 17560 -17614 -17614 -0.00085719 -0.00034288 0.00038097 4.4765e+05 2024-05-08 11:50:05,234 INFO [main.py:798]
{rank 0/64} MD step = 249100 step time: 00:00:00.153199 Performance: 68.125 ns/day 0.352 hours/ns 3.942 steps/s 2024-05-08 11:50:09,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249100 49820 157.03 -505.62 17211 -17717 -17717 -0.0010667 -0.00082862 0.00057146 4.4786e+05 2024-05-08 11:50:27,122 INFO [main.py:798]
{rank 0/64} MD step = 249200 step time: 00:00:00.152079 Performance: 68.129 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-08 11:50:36,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249200 49840 159.97 -281.88 17533 -17815 -17815 -0.00083814 -0.00032383 0.00064766 4.4802e+05 2024-05-08 11:50:52,313 INFO [main.py:798]
{rank 0/64} MD step = 249300 step time: 00:00:00.147157 Performance: 68.129 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-08 11:50:58,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249300 49860 159.3 -337.6 17459 -17797 -17797 -0.00062861 -0.00038097 0.00045717 4.4818e+05 2024-05-08 11:51:14,649 INFO [main.py:798]
{rank 0/64} MD step = 249400 step time: 00:00:00.155067 Performance: 68.132 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-08 11:51:20,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249400 49880 160.69 -144.83 17612 -17757 -17757 -0.00057146 -0.00057146 0.00089529 4.4836e+05 2024-05-08 11:51:36,413 INFO [main.py:798]
{rank 0/64} MD step = 249500 step time: 00:00:00.165405 Performance: 68.136 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-08 11:51:50,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249500 49900 159.22 -91.039 17451 -17542 -17542 -0.00076195 -0.00049527 0.00049527 4.4853e+05 2024-05-08 11:52:06,601 INFO [main.py:798]
{rank 0/64} MD step = 249600 step time: 00:00:00.149101 Performance: 68.131 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-08 11:52:12,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249600 49920 161.91 68.281 17746 -17678 -17678 -0.00062861 -0.00040955 0.00049527 4.4866e+05 2024-05-08 11:52:28,244 INFO [main.py:798]
{rank 0/64} MD step = 249700 step time: 00:00:00.151885 Performance: 68.135 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-08 11:52:36,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249700 49940 163.03 292.56 17868 -17575 -17575 -0.00087624 -0.00098101 0.00062861 4.4894e+05 2024-05-08 11:52:51,877 INFO [main.py:798]
{rank 0/64} MD step = 249800 step time: 00:00:00.163154 Performance: 68.137 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-08 11:53:01,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249800 49960 159.8 -208.04 17515 -17723 -17723 -0.00057146 -0.00080005 -0.00015239 4.4913e+05 2024-05-08 11:53:17,650 INFO [main.py:798]
{rank 0/64} MD step = 249900 step time: 00:00:00.161172 Performance: 68.136 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-08 11:53:24,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249900 49980 159.58 -165.27 17490 -17656 -17656 -0.00041907 -0.00015239 0.00060956 4.4929e+05 2024-05-08 11:53:40,574 INFO [main.py:798]
{rank 0/64} MD step = 250000 step time: 00:00:00.162628 Performance: 68.139 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-08 11:53:46,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250000 50000 158.6 -220.63 17382 -17603 -17603 -0.00040002 -0.00062861 0.00080005 4.4949e+05 2024-05-08 11:54:01,683 INFO [main.py:798]
{rank 0/64} MD step = 250100 step time: 00:00:00.158378 Performance: 68.144 ns/day 0.352 hours/ns 3.943 steps/s 2024-05-08 11:54:07,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250100 50020 160.98 1.2066 17644 -17642 -17642 -0.00022858 -0.00089529 0.00043812 4.4964e+05 2024-05-08 11:54:24,290 INFO [main.py:798]
{rank 0/64} MD step = 250200 step time: 00:00:00.151856 Performance: 68.146 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-08 11:54:30,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250200 50040 162.43 53.536 17802 -17749 -17749 -0.00049527 -0.00045717 0.00065718 4.4982e+05 2024-05-08 11:54:48,029 INFO [main.py:798]
{rank 0/64} MD step = 250300 step time: 00:00:00.163439 Performance: 68.148 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-08 11:54:53,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250300 50060 159.78 -61.423 17512 -17573 -17573 -0.00099053 -0.00068575 0.00045717 4.5002e+05 2024-05-08 11:55:11,301 INFO [main.py:798]
{rank 0/64} MD step = 250400 step time: 00:00:00.166188 Performance: 68.150 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-08 11:55:17,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250400 50080 161.05 14.539 17651 -17637 -17637 -0.00049527 -0.00080005 0.00057146 4.5014e+05 2024-05-08 11:55:34,731 INFO [main.py:798]
{rank 0/64} MD step = 250500 step time: 00:00:00.159663 Performance: 68.153 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-08 11:55:39,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250500 50100 160.11 -111.38 17548 -17659 -17659 -0.00081909 -0.00038097 0.00049527 4.503e+05 2024-05-08 11:55:58,043 INFO [main.py:798]
{rank 0/64} MD step = 250600 step time: 00:00:00.162081 Performance: 68.155 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-08 11:56:03,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250600 50120 158.52 -180.05 17374 -17554 -17554 -0.00041907 -0.00053336 0.00023811 4.505e+05 2024-05-08 11:56:20,734 INFO [main.py:798]
{rank 0/64} MD step = 250700 step time: 00:00:00.153589 Performance: 68.158 ns/day 0.352 hours/ns 3.944 steps/s 2024-05-08 11:56:26,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250700 50140 158.36 -253.56 17357 -17610 -17610 -0.0006667 -0.00059051 0.00030478 4.5063e+05 2024-05-08 11:56:42,120 INFO [main.py:798]
{rank 0/64} MD step = 250800 step time: 00:00:00.154038 Performance: 68.162 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-08 11:56:49,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250800 50160 159.27 -97.487 17456 -17553 -17553 -0.00071433 -0.00041907 0.000781 4.5082e+05 2024-05-08 11:57:05,757 INFO [main.py:798]
{rank 0/64} MD step = 250900 step time: 00:00:00.156093 Performance: 68.164 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-08 11:57:11,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250900 50180 161.44 56.678 17694 -17637 -17637 -0.00091434 -0.00055241 0.00068575 4.5101e+05 2024-05-08 11:57:27,347 INFO [main.py:798]
{rank 0/64} MD step = 251000 step time: 00:00:00.150427 Performance: 68.168 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-08 11:57:35,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251000 50200 159.36 -321.64 17466 -17788 -17788 -0.00091434 -0.00026668 0.00064766 4.5119e+05 2024-05-08 11:57:51,897 INFO [main.py:798]
{rank 0/64} MD step = 251100 step time: 00:00:00.148499 Performance: 68.169 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-08 11:57:57,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251100 50220 157.77 -297.06 17292 -17589 -17589 -0.00091434 -0.0004286 0.00045717 4.5137e+05 2024-05-08 11:58:13,910 INFO [main.py:798]
{rank 0/64} MD step = 251200 step time: 00:00:00.158409 Performance: 68.172 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-08 11:58:20,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251200 50240 159.15 -296.9 17443 -17740 -17740 -0.00057146 -0.00091434 0.0007429 4.5156e+05 2024-05-08 11:58:37,038 INFO [main.py:798]
{rank 0/64} MD step = 251300 step time: 00:00:00.172150 Performance: 68.175 ns/day 0.352 hours/ns 3.945 steps/s 2024-05-08 11:58:42,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251300 50260 157.84 -447.99 17299 -17747 -17747 -0.00085719 -0.00061908 0.00068575 4.5168e+05 2024-05-08 11:58:58,751 INFO [main.py:798]
{rank 0/64} MD step = 251400 step time: 00:00:00.159142 Performance: 68.178 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-08 11:59:04,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251400 50280 158.64 -274.59 17387 -17662 -17662 -0.00083814 -0.00068575 0.00038097 4.5188e+05 2024-05-08 11:59:20,523 INFO [main.py:798]
{rank 0/64} MD step = 251500 step time: 00:00:00.150797 Performance: 68.182 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-08 11:59:26,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251500 50300 162.33 -1.1404 17791 -17792 -17792 -0.00095243 -0.00053336 0.00076195 4.5208e+05 2024-05-08 11:59:42,438 INFO [main.py:798]
{rank 0/64} MD step = 251600 step time: 00:00:00.157560 Performance: 68.186 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-08 11:59:50,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251600 50320 158.51 -268.6 17373 -17641 -17641 -0.00036193 -0.00087624 0.00061908 4.5224e+05 2024-05-08 12:00:06,431 INFO [main.py:798]
{rank 0/64} MD step = 251700 step time: 00:00:00.169918 Performance: 68.187 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-08 12:00:12,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251700 50340 160.79 -299.17 17623 -17922 -17922 -0.0010667 -0.00046669 0.00030478 4.5243e+05 2024-05-08 12:00:28,688 INFO [main.py:798]
{rank 0/64} MD step = 251800 step time: 00:00:00.158183 Performance: 68.191 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-08 12:00:36,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251800 50360 162.59 -65.944 17821 -17887 -17887 -0.00053336 -0.00090481 0.00068575 4.526e+05 2024-05-08 12:00:52,784 INFO [main.py:798]
{rank 0/64} MD step = 251900 step time: 00:00:00.167783 Performance: 68.192 ns/day 0.352 hours/ns 3.946 steps/s 2024-05-08 12:00:58,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251900 50380 159.56 -380.23 17488 -17868 -17868 -0.00050479 -0.00034288 0.00087624 4.528e+05 2024-05-08 12:01:14,051 INFO [main.py:798]
{rank 0/64} MD step = 252000 step time: 00:00:00.169169 Performance: 68.196 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-08 12:01:20,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252000 50400 161.13 -219.54 17660 -17880 -17880 -0.00083814 -0.00040955 0.00087624 4.5303e+05 2024-05-08 12:01:36,503 INFO [main.py:798]
{rank 0/64} MD step = 252100 step time: 00:00:00.161328 Performance: 68.199 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-08 12:01:44,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252100 50420 162.18 38.636 17775 -17736 -17736 -0.00060956 -0.00072385 0.00087624 4.5321e+05 2024-05-08 12:02:00,018 INFO [main.py:798]
{rank 0/64} MD step = 252200 step time: 00:00:00.158326 Performance: 68.201 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-08 12:02:05,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252200 50440 161.11 -132.66 17658 -17791 -17791 -0.00053336 -0.00071433 0.00093339 4.5342e+05 2024-05-08 12:02:21,354 INFO [main.py:798]
{rank 0/64} MD step = 252300 step time: 00:00:00.163439 Performance: 68.206 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-08 12:02:28,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252300 50460 159.43 -273.06 17473 -17747 -17747 -0.00064766 -0.00080005 0.00062861 4.5365e+05 2024-05-08 12:02:44,404 INFO [main.py:798]
{rank 0/64} MD step = 252400 step time: 00:00:00.161268 Performance: 68.208 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-08 12:02:53,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252400 50480 159.89 -149.84 17524 -17674 -17674 -0.00036193 -0.00044764 0.00067623 4.5383e+05 2024-05-08 12:03:08,914 INFO [main.py:798]
{rank 0/64} MD step = 252500 step time: 00:00:00.153861 Performance: 68.209 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-08 12:03:15,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252500 50500 159.94 -205.79 17529 -17735 -17735 -0.00068575 -0.00051431 0.00083814 4.5401e+05 2024-05-08 12:03:31,325 INFO [main.py:798]
{rank 0/64} MD step = 252600 step time: 00:00:00.151229 Performance: 68.212 ns/day 0.352 hours/ns 3.947 steps/s 2024-05-08 12:03:37,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252600 50520 161.38 58.185 17687 -17629 -17629 -0.00072385 -0.00064766 0.00044764 4.5417e+05 2024-05-08 12:03:53,020 INFO [main.py:798]
{rank 0/64} MD step = 252700 step time: 00:00:00.160071 Performance: 68.216 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-08 12:04:00,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252700 50540 158.93 -376.03 17419 -17795 -17795 -0.00076195 -0.00060956 0.0007048 4.5438e+05 2024-05-08 12:04:16,630 INFO [main.py:798]
{rank 0/64} MD step = 252800 step time: 00:00:00.163758 Performance: 68.218 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-08 12:04:23,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252800 50560 160.47 -216.94 17588 -17805 -17805 -0.00089529 -0.00060956 0.00068575 4.5456e+05 2024-05-08 12:04:40,093 INFO [main.py:798]
{rank 0/64} MD step = 252900 step time: 00:00:00.158940 Performance: 68.220 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-08 12:04:47,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252900 50580 159.8 -234.92 17514 -17749 -17749 -0.00096196 -0.000781 0.00080005 4.5472e+05 2024-05-08 12:05:05,161 INFO [main.py:798]
{rank 0/64} MD step = 253000 step time: 00:00:00.159682 Performance: 68.220 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-08 12:05:10,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253000 50600 160.28 -70.172 17567 -17637 -17637 -0.00080005 -0.000781 0.00047622 4.5491e+05 2024-05-08 12:05:26,778 INFO [main.py:798]
{rank 0/64} MD step = 253100 step time: 00:00:00.160042 Performance: 68.224 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-08 12:05:33,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253100 50620 159.94 -256.1 17530 -17786 -17786 -0.00049527 -0.00083814 0.00076195 4.5511e+05 2024-05-08 12:05:49,328 INFO [main.py:798]
{rank 0/64} MD step = 253200 step time: 00:00:00.160817 Performance: 68.227 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-08 12:05:58,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253200 50640 159.72 -424.79 17506 -17931 -17931 -0.0006667 -0.00091434 0.00030478 4.5527e+05 2024-05-08 12:06:14,742 INFO [main.py:798]
{rank 0/64} MD step = 253300 step time: 00:00:00.155666 Performance: 68.227 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-08 12:06:20,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253300 50660 162.59 153 17820 -17667 -17667 -0.00064766 -0.00095243 0.00053336 4.5551e+05 2024-05-08 12:06:36,232 INFO [main.py:798]
{rank 0/64} MD step = 253400 step time: 00:00:00.171009 Performance: 68.231 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-08 12:06:50,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253400 50680 163 44.707 17865 -17821 -17821 -0.00057146 -0.00086672 0.00060956 4.5567e+05 2024-05-08 12:07:07,034 INFO [main.py:798]
{rank 0/64} MD step = 253500 step time: 00:00:00.154612 Performance: 68.225 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-08 12:07:13,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253500 50700 158.85 -236.8 17411 -17647 -17647 -0.00049527 -0.00087624 0.00064766 4.5587e+05 2024-05-08 12:07:29,297 INFO [main.py:798]
{rank 0/64} MD step = 253600 step time: 00:00:00.148672 Performance: 68.228 ns/day 0.352 hours/ns 3.948 steps/s 2024-05-08 12:07:35,910 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253600 50720 160.18 -445.64 17556 -18002 -18002 -0.00050479 -0.00076195 0.00076195 4.5602e+05 2024-05-08 12:07:51,910 INFO [main.py:798]
{rank 0/64} MD step = 253700 step time: 00:00:00.148196 Performance: 68.231 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-08 12:08:00,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253700 50740 161.46 -108.66 17696 -17805 -17805 -0.00064766 -0.00026668 0.00041907 4.5626e+05 2024-05-08 12:08:16,096 INFO [main.py:798]
{rank 0/64} MD step = 253800 step time: 00:00:00.158866 Performance: 68.232 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-08 12:08:21,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253800 50760 161.67 -55.801 17719 -17775 -17775 -0.0010096 -0.00057146 0.00068575 4.5642e+05 2024-05-08 12:08:37,865 INFO [main.py:798]
{rank 0/64} MD step = 253900 step time: 00:00:00.232290 Performance: 68.236 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-08 12:08:47,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253900 50780 156.79 -623.72 17185 -17809 -17809 -0.00030478 -0.00076195 0.000781 4.566e+05 2024-05-08 12:09:04,009 INFO [main.py:798]
{rank 0/64} MD step = 254000 step time: 00:00:00.159352 Performance: 68.235 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-08 12:09:09,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254000 50800 157.37 -362.65 17248 -17611 -17611 -0.0003524 -0.00045717 0.00059051 4.568e+05 2024-05-08 12:09:25,852 INFO [main.py:798]
{rank 0/64} MD step = 254100 step time: 00:00:00.150511 Performance: 68.239 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-08 12:09:34,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254100 50820 157.43 -315.36 17255 -17570 -17570 -0.00064766 -0.00072385 0.0006667 4.5695e+05 2024-05-08 12:09:50,143 INFO [main.py:798]
{rank 0/64} MD step = 254200 step time: 00:00:00.159957 Performance: 68.240 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-08 12:09:56,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254200 50840 160.8 -68.009 17624 -17692 -17692 -0.00097148 -0.00050479 0.00069528 4.5713e+05 2024-05-08 12:10:13,016 INFO [main.py:798]
{rank 0/64} MD step = 254300 step time: 00:00:00.169415 Performance: 68.243 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-08 12:10:19,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254300 50860 159.61 -120.85 17493 -17614 -17614 -0.00065718 -0.00087624 0.00043812 4.5731e+05 2024-05-08 12:10:35,530 INFO [main.py:798]
{rank 0/64} MD step = 254400 step time: 00:00:00.166065 Performance: 68.246 ns/day 0.352 hours/ns 3.949 steps/s 2024-05-08 12:10:42,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254400 50880 159.12 -152.17 17440 -17592 -17592 -0.00045717 -0.00052384 0.00053336 4.5748e+05 2024-05-08 12:10:58,908 INFO [main.py:798]
{rank 0/64} MD step = 254500 step time: 00:00:00.166153 Performance: 68.248 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:11:04,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254500 50900 158.39 -448.99 17360 -17809 -17809 -0.00083814 -0.00091434 0.00081909 4.5763e+05 2024-05-08 12:11:20,606 INFO [main.py:798]
{rank 0/64} MD step = 254600 step time: 00:00:00.160352 Performance: 68.252 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:11:26,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254600 50920 159.15 -283.38 17443 -17726 -17726 -0.00081909 -0.00055241 0.00058099 4.5784e+05 2024-05-08 12:11:41,978 INFO [main.py:798]
{rank 0/64} MD step = 254700 step time: 00:00:00.162980 Performance: 68.256 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:11:51,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254700 50940 160.07 -162.43 17544 -17707 -17707 -0.00053336 -0.00080005 0.00047622 4.5804e+05 2024-05-08 12:12:08,244 INFO [main.py:798]
{rank 0/64} MD step = 254800 step time: 00:00:00.157460 Performance: 68.255 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:12:19,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254800 50960 158.53 -262.39 17375 -17638 -17638 -0.00049527 -0.00065718 0.00089529 4.5825e+05 2024-05-08 12:12:35,686 INFO [main.py:798]
{rank 0/64} MD step = 254900 step time: 00:00:00.161531 Performance: 68.253 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:12:44,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 254900 50980 160.29 -82.376 17567 -17650 -17650 -0.00038097 -0.00072385 0.00045717 4.584e+05 2024-05-08 12:13:00,194 INFO [main.py:798]
{rank 0/64} MD step = 255000 step time: 00:00:00.164062 Performance: 68.253 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:13:08,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255000 51000 159.71 -214.19 17505 -17719 -17719 -0.00087624 -0.00072385 0.00045717 4.5861e+05 2024-05-08 12:13:24,671 INFO [main.py:798]
{rank 0/64} MD step = 255100 step time: 00:00:00.161706 Performance: 68.254 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:13:32,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255100 51020 159.91 -55.412 17527 -17582 -17582 -0.00067623 -0.00072385 0.00051431 4.5881e+05 2024-05-08 12:13:48,510 INFO [main.py:798]
{rank 0/64} MD step = 255200 step time: 00:00:00.157904 Performance: 68.256 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:13:55,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255200 51040 159.54 -145.91 17486 -17632 -17632 -0.00041907 -0.00080005 0.00049527 4.5901e+05 2024-05-08 12:14:11,575 INFO [main.py:798]
{rank 0/64} MD step = 255300 step time: 00:00:00.170910 Performance: 68.258 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:14:20,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255300 51060 160.34 -49.602 17573 -17623 -17623 -0.00061908 -0.00072385 0.00049527 4.5919e+05 2024-05-08 12:14:36,433 INFO [main.py:798]
{rank 0/64} MD step = 255400 step time: 00:00:00.177101 Performance: 68.259 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:14:44,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255400 51080 161.39 -27.787 17689 -17716 -17716 -0.00045717 -0.00072385 0.00041907 4.5938e+05 2024-05-08 12:15:00,927 INFO [main.py:798]
{rank 0/64} MD step = 255500 step time: 00:00:00.163158 Performance: 68.260 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:15:06,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255500 51100 160.66 145.36 17609 -17463 -17463 -0.00060956 -0.00085719 0.00034288 4.5958e+05 2024-05-08 12:15:23,573 INFO [main.py:798]
{rank 0/64} MD step = 255600 step time: 00:00:00.161621 Performance: 68.262 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:15:29,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255600 51120 161.81 104.84 17734 -17629 -17629 -0.00099053 -0.00036193 0.00087624 4.5976e+05 2024-05-08 12:15:47,572 INFO [main.py:798]
{rank 0/64} MD step = 255700 step time: 00:00:00.156531 Performance: 68.264 ns/day 0.352 hours/ns 3.950 steps/s 2024-05-08 12:15:53,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255700 51140 159.93 -283.29 17528 -17812 -17812 -0.00076195 -0.00060956 0.00041907 4.5999e+05 2024-05-08 12:16:10,418 INFO [main.py:798]
{rank 0/64} MD step = 255800 step time: 00:00:00.168432 Performance: 68.266 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-08 12:16:16,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255800 51160 160.32 -89.67 17571 -17661 -17661 -0.00041907 -0.00083814 0.00041907 4.6022e+05 2024-05-08 12:16:33,755 INFO [main.py:798]
{rank 0/64} MD step = 255900 step time: 00:00:00.160391 Performance: 68.268 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-08 12:16:39,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 255900 51180 159.17 -285.52 17446 -17731 -17731 -0.00060003 -0.00026668 0.00066194 4.6044e+05 2024-05-08 12:16:55,710 INFO [main.py:798]
{rank 0/64} MD step = 256000 step time: 00:00:00.163674 Performance: 68.272 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-08 12:17:02,579 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256000 51200 159.71 -37.82 17504 -17542 -17542 -0.00051431 -0.00059051 0.0006667 4.606e+05 2024-05-08 12:17:18,138 INFO [main.py:798]
{rank 0/64} MD step = 256100 step time: 00:00:00.152246 Performance: 68.275 ns/day 0.352 hours/ns 3.951 steps/s 2024-05-08 12:17:22,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256100 51220 159.5 -232.47 17482 -17714 -17714 -0.00060956 -0.00030478 0.00067623 4.6079e+05 2024-05-08 12:17:38,941 INFO [main.py:798]
{rank 0/64} MD step = 256200 step time: 00:00:00.155995 Performance: 68.280 ns/day 0.351 hours/ns 3.951 steps/s 2024-05-08 12:17:48,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256200 51240 159.47 -197.7 17478 -17676 -17676 -0.00038097 -0.00038097 0.00026668 4.6093e+05 2024-05-08 12:18:04,089 INFO [main.py:798]
{rank 0/64} MD step = 256300 step time: 00:00:00.155530 Performance: 68.280 ns/day 0.351 hours/ns 3.951 steps/s 2024-05-08 12:18:10,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256300 51260 161.67 -40.527 17719 -17760 -17760 -0.00053336 -0.00041907 0.0007048 4.611e+05 2024-05-08 12:18:26,777 INFO [main.py:798]
{rank 0/64} MD step = 256400 step time: 00:00:00.165027 Performance: 68.283 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-08 12:18:32,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256400 51280 157.76 -390.31 17291 -17681 -17681 -0.0010096 -0.00064766 0.00045717 4.6131e+05 2024-05-08 12:18:50,013 INFO [main.py:798]
{rank 0/64} MD step = 256500 step time: 00:00:00.168338 Performance: 68.285 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-08 12:18:57,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256500 51300 160.69 -206.56 17612 -17818 -17818 -0.00047622 -0.00059051 0.00034288 4.6148e+05 2024-05-08 12:19:13,659 INFO [main.py:798]
{rank 0/64} MD step = 256600 step time: 00:00:00.162782 Performance: 68.287 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-08 12:19:20,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256600 51320 160.93 9.5647 17638 -17628 -17628 -0.00057146 -0.00083814 0.00060956 4.6166e+05 2024-05-08 12:19:36,979 INFO [main.py:798]
{rank 0/64} MD step = 256700 step time: 00:00:00.162577 Performance: 68.289 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-08 12:19:43,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256700 51340 162.13 149.69 17769 -17620 -17620 -0.00053336 -0.00049527 0.00060956 4.6186e+05 2024-05-08 12:19:59,575 INFO [main.py:798]
{rank 0/64} MD step = 256800 step time: 00:00:00.162265 Performance: 68.292 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-08 12:20:05,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256800 51360 160.89 -108.39 17634 -17742 -17742 -0.00085719 -0.00060956 0.00057146 4.6207e+05 2024-05-08 12:20:22,496 INFO [main.py:798]
{rank 0/64} MD step = 256900 step time: 00:00:00.157601 Performance: 68.294 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-08 12:20:28,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 256900 51380 160.84 -173.23 17629 -17802 -17802 -0.0004286 -0.00041907 0.00051431 4.6228e+05 2024-05-08 12:20:45,435 INFO [main.py:798]
{rank 0/64} MD step = 257000 step time: 00:00:00.157226 Performance: 68.297 ns/day 0.351 hours/ns 3.952 steps/s 2024-05-08 12:20:50,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257000 51400 160.69 -294.32 17612 -17907 -17907 -0.00064766 -0.00062861 0.0007048 4.6243e+05 2024-05-08 12:21:06,699 INFO [main.py:798]
{rank 0/64} MD step = 257100 step time: 00:00:00.154077 Performance: 68.301 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-08 12:21:12,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257100 51420 161.06 -20.858 17652 -17673 -17673 -0.0010001 -0.00041907 0.00058099 4.6259e+05 2024-05-08 12:21:28,635 INFO [main.py:798]
{rank 0/64} MD step = 257200 step time: 00:00:00.160857 Performance: 68.304 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-08 12:21:33,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257200 51440 161.32 126.39 17681 -17555 -17555 -0.00034288 -0.00057146 0.00040002 4.6279e+05 2024-05-08 12:21:50,134 INFO [main.py:798]
{rank 0/64} MD step = 257300 step time: 00:00:00.153613 Performance: 68.308 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-08 12:21:56,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257300 51460 159.45 -207.99 17476 -17684 -17684 -0.00076195 -0.00057146 0.00076195 4.6296e+05 2024-05-08 12:22:13,142 INFO [main.py:798]
{rank 0/64} MD step = 257400 step time: 00:00:00.155417 Performance: 68.311 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-08 12:22:20,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257400 51480 160.46 -105.13 17586 -17691 -17691 -0.00049527 -0.00053336 0.00068575 4.6315e+05 2024-05-08 12:22:37,118 INFO [main.py:798]
{rank 0/64} MD step = 257500 step time: 00:00:00.158561 Performance: 68.312 ns/day 0.351 hours/ns 3.953 steps/s 2024-05-08 12:22:41,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257500 51500 161.66 -8.7295 17718 -17726 -17726 -0.00034288 -0.00043812 0.00064766 4.6338e+05 2024-05-08 12:22:58,008 INFO [main.py:798]
{rank 0/64} MD step = 257600 step time: 00:00:00.163708 Performance: 68.317 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-08 12:23:03,230 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257600 51520 158.48 -446.99 17369 -17816 -17816 -0.00095243 -0.00082862 0.00083814 4.6354e+05 2024-05-08 12:23:19,183 INFO [main.py:798]
{rank 0/64} MD step = 257700 step time: 00:00:00.157072 Performance: 68.321 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-08 12:23:25,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257700 51540 157.33 -593.18 17244 -17837 -17837 -0.00059051 -0.0006667 0.00095243 4.6372e+05 2024-05-08 12:23:41,718 INFO [main.py:798]
{rank 0/64} MD step = 257800 step time: 00:00:00.162474 Performance: 68.324 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-08 12:23:47,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257800 51560 159.09 -349.48 17437 -17786 -17786 -0.00064766 -0.00057146 0.00055241 4.6392e+05 2024-05-08 12:24:04,024 INFO [main.py:798]
{rank 0/64} MD step = 257900 step time: 00:00:00.164510 Performance: 68.327 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-08 12:24:10,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257900 51580 161.72 -131.09 17725 -17856 -17856 -0.0006667 -0.00047622 0.00049527 4.6409e+05 2024-05-08 12:24:26,773 INFO [main.py:798]
{rank 0/64} MD step = 258000 step time: 00:00:00.161118 Performance: 68.330 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-08 12:24:32,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258000 51600 160.14 -97.744 17552 -17649 -17649 -0.000781 -0.00080957 0.00015239 4.6426e+05 2024-05-08 12:24:48,960 INFO [main.py:798]
{rank 0/64} MD step = 258100 step time: 00:00:00.163913 Performance: 68.333 ns/day 0.351 hours/ns 3.954 steps/s 2024-05-08 12:24:55,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258100 51620 159.57 -216.3 17490 -17706 -17706 -0.00087624 -0.00076195 0.0007429 4.6445e+05 2024-05-08 12:25:12,976 INFO [main.py:798]
{rank 0/64} MD step = 258200 step time: 00:00:00.168395 Performance: 68.334 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-08 12:25:20,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258200 51640 161.82 -8.5328 17735 -17744 -17744 -0.00053336 -0.0007429 0.00041907 4.6461e+05 2024-05-08 12:25:36,799 INFO [main.py:798]
{rank 0/64} MD step = 258300 step time: 00:00:00.157457 Performance: 68.336 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-08 12:25:42,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258300 51660 161.09 5.9793 17655 -17649 -17649 -0.00060956 -0.00068575 0.00051431 4.6477e+05 2024-05-08 12:25:58,513 INFO [main.py:798]
{rank 0/64} MD step = 258400 step time: 00:00:00.160452 Performance: 68.340 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-08 12:26:05,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258400 51680 159.76 -219.66 17510 -17730 -17730 -0.00062861 -0.00051431 0.00057146 4.6494e+05 2024-05-08 12:26:21,446 INFO [main.py:798]
{rank 0/64} MD step = 258500 step time: 00:00:00.149289 Performance: 68.342 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-08 12:26:27,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258500 51700 160.99 26.74 17644 -17618 -17618 -0.00093339 -0.00063813 0.00091434 4.651e+05 2024-05-08 12:26:43,657 INFO [main.py:798]
{rank 0/64} MD step = 258600 step time: 00:00:00.149090 Performance: 68.345 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-08 12:26:49,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258600 51720 160.12 -246.29 17549 -17796 -17796 -0.00072385 -0.00049527 0.00068575 4.6527e+05 2024-05-08 12:27:05,784 INFO [main.py:798]
{rank 0/64} MD step = 258700 step time: 00:00:00.137959 Performance: 68.348 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-08 12:27:19,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258700 51740 159.66 -40.182 17499 -17539 -17539 -0.00034288 -0.00032383 0.00054289 4.6545e+05 2024-05-08 12:27:35,718 INFO [main.py:798]
{rank 0/64} MD step = 258800 step time: 00:00:00.152184 Performance: 68.344 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-08 12:27:41,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258800 51760 156.33 -635.24 17134 -17769 -17769 -0.00045717 -0.00036193 0.00059051 4.6562e+05 2024-05-08 12:27:58,780 INFO [main.py:798]
{rank 0/64} MD step = 258900 step time: 00:00:00.148833 Performance: 68.346 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-08 12:28:04,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258900 51780 160.55 -211.17 17597 -17808 -17808 -0.00099053 -0.00020954 0.00085719 4.658e+05 2024-05-08 12:28:20,734 INFO [main.py:798]
{rank 0/64} MD step = 259000 step time: 00:00:00.142101 Performance: 68.349 ns/day 0.351 hours/ns 3.955 steps/s 2024-05-08 12:28:26,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259000 51800 160.87 -14.931 17631 -17646 -17646 -0.00034288 -0.00047622 0.00080005 4.66e+05 2024-05-08 12:28:43,021 INFO [main.py:798]
{rank 0/64} MD step = 259100 step time: 00:00:00.145050 Performance: 68.353 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-08 12:28:50,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259100 51820 159.58 -222.99 17490 -17713 -17713 -0.00076195 -0.00064766 0.00069528 4.6621e+05 2024-05-08 12:29:06,288 INFO [main.py:798]
{rank 0/64} MD step = 259200 step time: 00:00:00.190585 Performance: 68.355 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-08 12:29:14,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259200 51840 159.16 -310.78 17444 -17755 -17755 -0.00058575 -0.00034288 0.00055241 4.6638e+05 2024-05-08 12:29:30,615 INFO [main.py:798]
{rank 0/64} MD step = 259300 step time: 00:00:00.152641 Performance: 68.356 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-08 12:29:37,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259300 51860 159.52 -315.93 17483 -17799 -17799 -0.00085719 -0.00055241 0.00080005 4.6652e+05 2024-05-08 12:29:53,189 INFO [main.py:798]
{rank 0/64} MD step = 259400 step time: 00:00:00.155134 Performance: 68.358 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-08 12:29:59,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259400 51880 162.24 -99.585 17782 -17881 -17881 -0.00089529 -0.00083814 0.00046193 4.6672e+05 2024-05-08 12:30:15,624 INFO [main.py:798]
{rank 0/64} MD step = 259500 step time: 00:00:00.162284 Performance: 68.361 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-08 12:30:21,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259500 51900 159.17 -322.86 17445 -17768 -17768 -0.00091434 -0.00038097 0.00024763 4.6685e+05 2024-05-08 12:30:36,644 INFO [main.py:798]
{rank 0/64} MD step = 259600 step time: 00:00:00.152648 Performance: 68.366 ns/day 0.351 hours/ns 3.956 steps/s 2024-05-08 12:30:42,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259600 51920 158.06 -465.1 17324 -17789 -17789 -0.00062861 -0.00047622 0.00057146 4.6704e+05 2024-05-08 12:30:59,057 INFO [main.py:798]
{rank 0/64} MD step = 259700 step time: 00:00:00.149578 Performance: 68.369 ns/day 0.351 hours/ns 3.957 steps/s 2024-05-08 12:31:06,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259700 51940 160.26 -146.94 17565 -17712 -17712 -0.0007429 -0.00034288 0.00038097 4.6724e+05 2024-05-08 12:31:22,532 INFO [main.py:798]
{rank 0/64} MD step = 259800 step time: 00:00:00.160024 Performance: 68.371 ns/day 0.351 hours/ns 3.957 steps/s 2024-05-08 12:31:27,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259800 51960 160.67 -185.1 17609 -17794 -17794 -0.00063337 -0.00045717 0.00080005 4.6743e+05 2024-05-08 12:31:44,141 INFO [main.py:798]
{rank 0/64} MD step = 259900 step time: 00:00:00.151987 Performance: 68.375 ns/day 0.351 hours/ns 3.957 steps/s 2024-05-08 12:31:50,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259900 51980 158.5 -488.03 17372 -17860 -17860 -0.0006667 -0.0007429 -7.6195e-05 4.6756e+05 2024-05-08 12:32:06,768 INFO [main.py:798]
{rank 0/64} MD step = 260000 step time: 00:00:00.160697 Performance: 68.377 ns/day 0.351 hours/ns 3.957 steps/s 2024-05-08 12:32:13,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260000 52000 156.78 -489.93 17183 -17673 -17673 -0.00083814 -0.00072385 0.00095243 4.6775e+05 2024-05-08 12:32:29,484 INFO [main.py:798]
{rank 0/64} MD step = 260100 step time: 00:00:00.157868 Performance: 68.380 ns/day 0.351 hours/ns 3.957 steps/s 2024-05-08 12:32:34,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260100 52020 160.82 -83.016 17627 -17710 -17710 -0.00053336 -0.00055241 0.00060956 4.6792e+05 2024-05-08 12:32:50,926 INFO [main.py:798]
{rank 0/64} MD step = 260200 step time: 00:00:00.157879 Performance: 68.384 ns/day 0.351 hours/ns 3.957 steps/s 2024-05-08 12:32:57,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260200 52040 160.83 -156.26 17627 -17784 -17784 -0.0006667 -0.00060003 0.00045717 4.6811e+05 2024-05-08 12:33:14,004 INFO [main.py:798]
{rank 0/64} MD step = 260300 step time: 00:00:00.158060 Performance: 68.386 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-08 12:33:17,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260300 52060 159.77 -188.22 17511 -17699 -17699 -0.00060956 -0.00083814 0.00068575 4.6829e+05 2024-05-08 12:33:34,427 INFO [main.py:798]
{rank 0/64} MD step = 260400 step time: 00:00:00.161887 Performance: 68.391 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-08 12:33:42,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260400 52080 159.06 -457.06 17433 -17890 -17890 -0.00053336 -0.00064766 0.00089529 4.6847e+05 2024-05-08 12:33:58,582 INFO [main.py:798]
{rank 0/64} MD step = 260500 step time: 00:00:00.158585 Performance: 68.392 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-08 12:34:05,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260500 52100 160.46 -201.52 17586 -17788 -17788 -0.00041907 -0.00057146 0.00059051 4.6867e+05 2024-05-08 12:34:21,769 INFO [main.py:798]
{rank 0/64} MD step = 260600 step time: 00:00:00.161912 Performance: 68.395 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-08 12:34:26,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260600 52120 159.36 -152.67 17467 -17619 -17619 -0.00080005 -0.00049527 0.00041907 4.6889e+05 2024-05-08 12:34:42,561 INFO [main.py:798]
{rank 0/64} MD step = 260700 step time: 00:00:00.163640 Performance: 68.399 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-08 12:34:57,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260700 52140 160.69 -77.973 17612 -17690 -17690 -0.00068575 -0.00083814 0.00051431 4.6901e+05 2024-05-08 12:35:15,213 INFO [main.py:798]
{rank 0/64} MD step = 260800 step time: 00:00:00.158294 Performance: 68.392 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-08 12:35:30,070 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260800 52160 161.05 -254.43 17651 -17906 -17906 -0.0007048 -0.00076195 0.00072385 4.6919e+05 2024-05-08 12:35:46,811 INFO [main.py:798]
{rank 0/64} MD step = 260900 step time: 00:00:00.168086 Performance: 68.385 ns/day 0.351 hours/ns 3.957 steps/s 2024-05-08 12:35:52,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260900 52180 159.99 -312.21 17535 -17847 -17847 -0.00076195 -0.00057146 0.00059051 4.6941e+05 2024-05-08 12:36:08,309 INFO [main.py:798]
{rank 0/64} MD step = 261000 step time: 00:00:00.170403 Performance: 68.389 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-08 12:36:15,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261000 52200 160.17 -25.41 17555 -17581 -17581 -0.00055241 -0.00072385 0.00064766 4.6959e+05 2024-05-08 12:36:31,595 INFO [main.py:798]
{rank 0/64} MD step = 261100 step time: 00:00:00.801556 Performance: 68.391 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-08 12:36:37,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261100 52220 156.28 -504.31 17129 -17633 -17633 -0.00085719 -0.00060956 0.00060003 4.6975e+05 2024-05-08 12:36:53,685 INFO [main.py:798]
{rank 0/64} MD step = 261200 step time: 00:00:00.158231 Performance: 68.394 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-08 12:36:58,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261200 52240 159.18 -245.16 17446 -17691 -17691 -0.00081909 -0.00041907 0.00049527 4.6993e+05 2024-05-08 12:37:14,522 INFO [main.py:798]
{rank 0/64} MD step = 261300 step time: 00:00:00.168224 Performance: 68.399 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-08 12:37:21,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261300 52260 160.01 -230.39 17537 -17767 -17767 -0.00040002 -0.00076195 0.00076195 4.7009e+05 2024-05-08 12:37:37,020 INFO [main.py:798]
{rank 0/64} MD step = 261400 step time: 00:00:00.160448 Performance: 68.402 ns/day 0.351 hours/ns 3.958 steps/s 2024-05-08 12:37:43,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261400 52280 160.3 -234.21 17569 -17803 -17803 -0.00038097 -0.00083814 0.00055241 4.7033e+05 2024-05-08 12:37:59,091 INFO [main.py:798]
{rank 0/64} MD step = 261500 step time: 00:00:00.169595 Performance: 68.405 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-08 12:38:05,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261500 52300 162.13 6.1222 17770 -17764 -17764 -0.00064766 -0.00095243 0.00060956 4.705e+05 2024-05-08 12:38:20,557 INFO [main.py:798]
{rank 0/64} MD step = 261600 step time: 00:00:00.160678 Performance: 68.409 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-08 12:38:25,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261600 52320 157.27 -384.4 17237 -17622 -17622 -0.00059051 -0.00093339 0.00091434 4.7068e+05 2024-05-08 12:38:41,777 INFO [main.py:798]
{rank 0/64} MD step = 261700 step time: 00:00:00.161213 Performance: 68.413 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-08 12:38:47,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261700 52340 161.01 -196.69 17647 -17843 -17843 -0.00060956 -0.00041907 0.00052384 4.7083e+05 2024-05-08 12:39:05,054 INFO [main.py:798]
{rank 0/64} MD step = 261800 step time: 00:00:00.160591 Performance: 68.415 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-08 12:39:10,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261800 52360 159.67 -337.21 17500 -17837 -17837 -0.00095243 -0.00080005 0.00072385 4.7105e+05 2024-05-08 12:39:26,742 INFO [main.py:798]
{rank 0/64} MD step = 261900 step time: 00:00:00.158956 Performance: 68.419 ns/day 0.351 hours/ns 3.959 steps/s 2024-05-08 12:39:34,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261900 52380 159.97 -200.63 17533 -17734 -17734 -0.00051431 -0.00038097 0.00045717 4.7121e+05 2024-05-08 12:39:49,999 INFO [main.py:798]
{rank 0/64} MD step = 262000 step time: 00:00:00.160091 Performance: 68.421 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-08 12:39:56,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262000 52400 158.04 -632.37 17321 -17954 -17954 -0.00068575 -0.00047622 0.00083814 4.7138e+05 2024-05-08 12:40:12,064 INFO [main.py:798]
{rank 0/64} MD step = 262100 step time: 00:00:00.157213 Performance: 68.424 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-08 12:40:18,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262100 52420 162.05 136.87 17761 -17624 -17624 -0.00095243 -0.00083814 0.00094291 4.7155e+05 2024-05-08 12:40:33,839 INFO [main.py:798]
{rank 0/64} MD step = 262200 step time: 00:00:00.155083 Performance: 68.428 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-08 12:40:38,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262200 52440 161.3 -116.97 17678 -17795 -17795 -0.00060956 -0.00060003 0.00053336 4.7177e+05 2024-05-08 12:40:54,673 INFO [main.py:798]
{rank 0/64} MD step = 262300 step time: 00:00:00.149428 Performance: 68.432 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-08 12:41:01,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262300 52460 159.93 -200.97 17529 -17730 -17730 -0.00069528 -0.00057146 0.00053336 4.7199e+05 2024-05-08 12:41:17,385 INFO [main.py:798]
{rank 0/64} MD step = 262400 step time: 00:00:00.158355 Performance: 68.435 ns/day 0.351 hours/ns 3.960 steps/s 2024-05-08 12:41:23,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262400 52480 161.47 108.32 17697 -17589 -17589 -0.00083814 -0.00018096 0.0007429 4.7218e+05 2024-05-08 12:41:39,093 INFO [main.py:798]
{rank 0/64} MD step = 262500 step time: 00:00:00.153832 Performance: 68.439 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:41:44,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262500 52500 159.39 -267.29 17469 -17736 -17736 -0.00083814 -0.00067623 0.00087624 4.724e+05 2024-05-08 12:42:00,329 INFO [main.py:798]
{rank 0/64} MD step = 262600 step time: 00:00:00.145133 Performance: 68.443 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:42:10,450 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262600 52520 160.34 -48.727 17573 -17622 -17622 -0.00083814 -0.00068575 0.00053336 4.7259e+05 2024-05-08 12:42:26,500 INFO [main.py:798]
{rank 0/64} MD step = 262700 step time: 00:00:00.162728 Performance: 68.442 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:42:32,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262700 52540 161.12 140.67 17659 -17519 -17519 -0.00076195 -0.00080005 0.00068575 4.7279e+05 2024-05-08 12:42:48,714 INFO [main.py:798]
{rank 0/64} MD step = 262800 step time: 00:00:00.161417 Performance: 68.445 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:42:54,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262800 52560 159.85 -52.179 17519 -17572 -17572 -0.00045717 -0.00060956 0.00068575 4.7302e+05 2024-05-08 12:43:10,064 INFO [main.py:798]
{rank 0/64} MD step = 262900 step time: 00:00:00.164404 Performance: 68.449 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:43:14,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262900 52580 160.52 -66.692 17593 -17660 -17660 -0.00095243 -0.0007429 0.00060956 4.7318e+05 2024-05-08 12:43:31,633 INFO [main.py:798]
{rank 0/64} MD step = 263000 step time: 00:00:00.164171 Performance: 68.453 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:43:39,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263000 52600 157.81 -372.69 17296 -17669 -17669 -0.00040002 -0.00045717 0.00060956 4.7333e+05 2024-05-08 12:43:55,446 INFO [main.py:798]
{rank 0/64} MD step = 263100 step time: 00:00:00.161156 Performance: 68.454 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:44:05,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263100 52620 162.27 -21.028 17785 -17806 -17806 -0.00062861 -0.00060956 0.00055241 4.7349e+05 2024-05-08 12:44:21,395 INFO [main.py:798]
{rank 0/64} MD step = 263200 step time: 00:00:00.155248 Performance: 68.453 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:44:37,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263200 52640 160.81 58.797 17625 -17566 -17566 -0.00024763 -0.00032383 0.00045717 4.7368e+05 2024-05-08 12:44:53,217 INFO [main.py:798]
{rank 0/64} MD step = 263300 step time: 00:00:00.169292 Performance: 68.447 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:45:01,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263300 52660 161.71 -6.0801 17724 -17730 -17730 -0.00022858 -0.00076195 0.00064766 4.7381e+05 2024-05-08 12:45:18,159 INFO [main.py:798]
{rank 0/64} MD step = 263400 step time: 00:00:00.168402 Performance: 68.447 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:45:28,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263400 52680 160.47 -288.92 17588 -17877 -17877 -0.00045717 -0.00076195 0.00058099 4.7401e+05 2024-05-08 12:45:45,527 INFO [main.py:798]
{rank 0/64} MD step = 263500 step time: 00:00:00.155762 Performance: 68.445 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:45:52,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263500 52700 158.94 -279.04 17420 -17699 -17699 -0.00091434 -0.00088576 0.00085719 4.7421e+05 2024-05-08 12:46:11,343 INFO [main.py:798]
{rank 0/64} MD step = 263600 step time: 00:00:00.148720 Performance: 68.444 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:46:20,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263600 52720 162.5 8.7189 17810 -17801 -17801 -0.00064766 -0.00059051 0.000781 4.7435e+05 2024-05-08 12:46:36,023 INFO [main.py:798]
{rank 0/64} MD step = 263700 step time: 00:00:00.144661 Performance: 68.445 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:46:43,652 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263700 52740 160.54 -58.658 17595 -17654 -17654 -0.00085719 -0.00034288 0.00060956 4.7461e+05 2024-05-08 12:46:59,073 INFO [main.py:798]
{rank 0/64} MD step = 263800 step time: 00:00:00.137840 Performance: 68.447 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:47:06,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263800 52760 159.85 -15.846 17520 -17536 -17536 -0.00059051 -0.00059051 0.00059051 4.7478e+05 2024-05-08 12:47:22,482 INFO [main.py:798]
{rank 0/64} MD step = 263900 step time: 00:00:00.137171 Performance: 68.449 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:47:33,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263900 52780 159.43 -298.28 17474 -17772 -17772 -0.00040002 -0.00079052 0.00099053 4.7495e+05 2024-05-08 12:47:48,929 INFO [main.py:798]
{rank 0/64} MD step = 264000 step time: 00:00:00.142975 Performance: 68.448 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:47:57,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264000 52800 159.38 -230.21 17468 -17698 -17698 -0.00080005 -0.00091434 0.00076671 4.751e+05 2024-05-08 12:48:13,740 INFO [main.py:798]
{rank 0/64} MD step = 264100 step time: 00:00:00.162176 Performance: 68.448 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:48:19,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264100 52820 159.64 -158.49 17497 -17656 -17656 -0.00060003 -0.00064766 0.00087624 4.7531e+05 2024-05-08 12:48:35,381 INFO [main.py:798]
{rank 0/64} MD step = 264200 step time: 00:00:00.152795 Performance: 68.452 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:48:42,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264200 52840 159.98 -143.21 17535 -17678 -17678 -0.0010286 -0.00080005 0.00060956 4.7552e+05 2024-05-08 12:49:02,603 INFO [main.py:798]
{rank 0/64} MD step = 264300 step time: 00:00:00.160750 Performance: 68.450 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:49:08,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264300 52860 161.15 -101.74 17662 -17764 -17764 -0.00050479 -0.00036193 0.00045717 4.7571e+05 2024-05-08 12:49:23,933 INFO [main.py:798]
{rank 0/64} MD step = 264400 step time: 00:00:00.161992 Performance: 68.454 ns/day 0.351 hours/ns 3.961 steps/s 2024-05-08 12:49:30,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264400 52880 161.87 -128.06 17741 -17869 -17869 -0.00030478 -0.00041907 0.00048574 4.7588e+05 2024-05-08 12:49:45,874 INFO [main.py:798]
{rank 0/64} MD step = 264500 step time: 00:00:00.156965 Performance: 68.457 ns/day 0.351 hours/ns 3.962 steps/s 2024-05-08 12:49:51,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264500 52900 159.57 -308.79 17489 -17798 -17798 -0.00080005 -0.00059051 0.00049527 4.7606e+05 2024-05-08 12:50:07,101 INFO [main.py:798]
{rank 0/64} MD step = 264600 step time: 00:00:00.151321 Performance: 68.461 ns/day 0.351 hours/ns 3.962 steps/s 2024-05-08 12:50:13,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264600 52920 161.98 -41.625 17753 -17795 -17795 -0.00049527 -0.00027621 0.00046669 4.7629e+05 2024-05-08 12:50:29,304 INFO [main.py:798]
{rank 0/64} MD step = 264700 step time: 00:00:00.153617 Performance: 68.465 ns/day 0.351 hours/ns 3.962 steps/s 2024-05-08 12:50:35,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264700 52940 158.12 -302.1 17330 -17632 -17632 -0.00049527 -0.00053336 0.00049527 4.7644e+05 2024-05-08 12:50:51,699 INFO [main.py:798]
{rank 0/64} MD step = 264800 step time: 00:00:00.157184 Performance: 68.467 ns/day 0.351 hours/ns 3.962 steps/s 2024-05-08 12:50:56,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264800 52960 160.31 -111 17570 -17681 -17681 -0.00080957 -0.00026668 0.00042383 4.7656e+05 2024-05-08 12:51:12,986 INFO [main.py:798]
{rank 0/64} MD step = 264900 step time: 00:00:00.160542 Performance: 68.471 ns/day 0.351 hours/ns 3.962 steps/s 2024-05-08 12:51:18,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 264900 52980 158.4 -227.24 17361 -17588 -17588 -0.00036193 -0.00034288 0.00064766 4.7673e+05 2024-05-08 12:51:34,614 INFO [main.py:798]
{rank 0/64} MD step = 265000 step time: 00:00:00.163206 Performance: 68.475 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-08 12:51:40,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265000 53000 160.48 -37.892 17589 -17627 -17627 -0.0007048 -0.00051431 0.000781 4.7691e+05 2024-05-08 12:51:56,203 INFO [main.py:798]
{rank 0/64} MD step = 265100 step time: 00:00:00.173518 Performance: 68.479 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-08 12:52:02,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265100 53020 160.43 -118.42 17583 -17701 -17701 -0.00060956 -0.0006667 0.00024763 4.7708e+05 2024-05-08 12:52:18,271 INFO [main.py:798]
{rank 0/64} MD step = 265200 step time: 00:00:00.150319 Performance: 68.482 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-08 12:52:28,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265200 53040 161.61 -121.87 17712 -17834 -17834 -0.00089529 -0.00057146 0.00015239 4.7727e+05 2024-05-08 12:52:43,099 INFO [main.py:798]
{rank 0/64} MD step = 265300 step time: 00:00:00.146048 Performance: 68.483 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-08 12:53:01,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265300 53060 160.98 -156.76 17644 -17801 -17801 -0.00030478 -0.00062861 0.00059051 4.7748e+05 2024-05-08 12:53:17,041 INFO [main.py:798]
{rank 0/64} MD step = 265400 step time: 00:00:00.161730 Performance: 68.474 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-08 12:53:28,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265400 53080 160.97 -59.532 17643 -17702 -17702 -0.00077147 -0.00080005 0.00030478 4.7764e+05 2024-05-08 12:53:44,134 INFO [main.py:798]
{rank 0/64} MD step = 265500 step time: 00:00:00.166127 Performance: 68.472 ns/day 0.351 hours/ns 3.962 steps/s 2024-05-08 12:53:49,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265500 53100 158.67 -396.62 17390 -17787 -17787 -0.0007048 -0.00034288 0.00091434 4.778e+05 2024-05-08 12:54:05,211 INFO [main.py:798]
{rank 0/64} MD step = 265600 step time: 00:00:00.172531 Performance: 68.476 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-08 12:54:13,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265600 53120 158.4 -551.68 17361 -17912 -17912 -0.00026668 -0.00043812 0.000781 4.7792e+05 2024-05-08 12:54:29,467 INFO [main.py:798]
{rank 0/64} MD step = 265700 step time: 00:00:00.169461 Performance: 68.477 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-08 12:54:34,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265700 53140 160.58 -351.63 17600 -17952 -17952 -0.00041907 -0.00091434 0.00057146 4.7815e+05 2024-05-08 12:54:50,848 INFO [main.py:798]
{rank 0/64} MD step = 265800 step time: 00:00:00.155380 Performance: 68.481 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-08 12:54:56,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265800 53160 159.91 -212.29 17526 -17739 -17739 -0.00081909 -0.00049527 0.00060956 4.7836e+05 2024-05-08 12:55:12,399 INFO [main.py:798]
{rank 0/64} MD step = 265900 step time: 00:00:00.159263 Performance: 68.485 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-08 12:55:17,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265900 53180 159.31 -103.01 17461 -17564 -17564 -0.00099053 -0.00083814 0.00024763 4.7856e+05 2024-05-08 12:55:34,726 INFO [main.py:798]
{rank 0/64} MD step = 266000 step time: 00:00:00.163652 Performance: 68.488 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-08 12:55:43,044 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266000 53200 159.43 -149.36 17474 -17624 -17624 -0.00076195 -0.00083814 0.00091434 4.7877e+05 2024-05-08 12:55:59,423 INFO [main.py:798]
{rank 0/64} MD step = 266100 step time: 00:00:00.158044 Performance: 68.488 ns/day 0.350 hours/ns 3.963 steps/s 2024-05-08 12:56:07,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266100 53220 157.64 -218.65 17278 -17496 -17496 -0.00034288 -0.00068575 0.00064766 4.7893e+05 2024-05-08 12:56:23,382 INFO [main.py:798]
{rank 0/64} MD step = 266200 step time: 00:00:00.160414 Performance: 68.489 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-08 12:56:30,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266200 53240 158.6 -427.3 17382 -17810 -17810 -0.00053336 -0.0006667 0.00072385 4.7914e+05 2024-05-08 12:56:47,720 INFO [main.py:798]
{rank 0/64} MD step = 266300 step time: 00:00:00.164265 Performance: 68.490 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-08 12:56:53,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266300 53260 160.27 -282.31 17566 -17848 -17848 -0.00089529 -0.00058099 0.00053336 4.7928e+05 2024-05-08 12:57:09,055 INFO [main.py:798]
{rank 0/64} MD step = 266400 step time: 00:00:00.158372 Performance: 68.494 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-08 12:57:14,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266400 53280 159.14 -215.07 17442 -17657 -17657 -0.00076195 -0.00072385 0.00064766 4.7951e+05 2024-05-08 12:57:30,669 INFO [main.py:798]
{rank 0/64} MD step = 266500 step time: 00:00:00.161250 Performance: 68.498 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-08 12:57:36,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266500 53300 160.36 -255.34 17576 -17831 -17831 -0.00083814 -0.00055241 0.00087624 4.7965e+05 2024-05-08 12:57:52,021 INFO [main.py:798]
{rank 0/64} MD step = 266600 step time: 00:00:00.158457 Performance: 68.502 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-08 12:57:58,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266600 53320 160.3 -319.32 17569 -17889 -17889 -0.0010667 -0.00022858 0.00069528 4.7984e+05 2024-05-08 12:58:14,146 INFO [main.py:798]
{rank 0/64} MD step = 266700 step time: 00:00:00.154250 Performance: 68.505 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-08 12:58:26,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266700 53340 158.7 -371.78 17394 -17765 -17765 -0.00024763 -0.00080005 0.00062861 4.8003e+05 2024-05-08 12:58:41,910 INFO [main.py:798]
{rank 0/64} MD step = 266800 step time: 00:00:00.158371 Performance: 68.503 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-08 12:58:48,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266800 53360 159.5 -252.52 17481 -17734 -17734 -0.00087624 -0.00055241 0.00064766 4.8025e+05 2024-05-08 12:59:05,290 INFO [main.py:798]
{rank 0/64} MD step = 266900 step time: 00:00:00.166013 Performance: 68.504 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-08 12:59:12,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 266900 53380 160.09 -248.24 17546 -17794 -17794 -0.00083814 -0.00085719 0.00057146 4.8041e+05 2024-05-08 12:59:27,429 INFO [main.py:798]
{rank 0/64} MD step = 267000 step time: 00:00:00.171693 Performance: 68.508 ns/day 0.350 hours/ns 3.965 steps/s 2024-05-08 12:59:40,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267000 53400 159.42 -181.35 17473 -17654 -17654 -0.00064766 -0.00097148 0.00043812 4.8059e+05 2024-05-08 12:59:56,249 INFO [main.py:798]
{rank 0/64} MD step = 267100 step time: 00:00:00.190236 Performance: 68.504 ns/day 0.350 hours/ns 3.964 steps/s 2024-05-08 13:00:01,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267100 53420 158.44 -226.77 17365 -17592 -17592 -0.00086672 -0.00053336 0.00053336 4.8077e+05 2024-05-08 13:00:17,171 INFO [main.py:798]
{rank 0/64} MD step = 267200 step time: 00:00:00.162097 Performance: 68.508 ns/day 0.350 hours/ns 3.965 steps/s 2024-05-08 13:00:22,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267200 53440 157.03 -451.28 17211 -17662 -17662 -0.00045717 -0.00076195 0.00068575 4.8092e+05 2024-05-08 13:00:38,343 INFO [main.py:798]
{rank 0/64} MD step = 267300 step time: 00:00:00.165925 Performance: 68.512 ns/day 0.350 hours/ns 3.965 steps/s 2024-05-08 13:00:44,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267300 53460 159.94 -101.57 17529 -17631 -17631 -0.00049527 -0.00088576 0.00064766 4.8111e+05 2024-05-08 13:00:59,930 INFO [main.py:798]
{rank 0/64} MD step = 267400 step time: 00:00:00.171327 Performance: 68.516 ns/day 0.350 hours/ns 3.965 steps/s 2024-05-08 13:01:06,260 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267400 53480 161.99 -8.6973 17754 -17763 -17763 -0.00060956 -0.0006667 0.00080005 4.8128e+05 2024-05-08 13:01:21,549 INFO [main.py:798]
{rank 0/64} MD step = 267500 step time: 00:00:00.159124 Performance: 68.520 ns/day 0.350 hours/ns 3.965 steps/s 2024-05-08 13:01:27,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267500 53500 158.8 -452.6 17405 -17858 -17858 -0.00087624 -0.0006667 0.0007429 4.8146e+05 2024-05-08 13:01:43,394 INFO [main.py:798]
{rank 0/64} MD step = 267600 step time: 00:00:00.164600 Performance: 68.523 ns/day 0.350 hours/ns 3.965 steps/s 2024-05-08 13:01:50,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267600 53520 159.53 -225.08 17485 -17710 -17710 -0.00047622 -0.00057146 0.00041907 4.8165e+05 2024-05-08 13:02:05,901 INFO [main.py:798]
{rank 0/64} MD step = 267700 step time: 00:00:00.142273 Performance: 68.526 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-08 13:02:14,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267700 53540 160.34 -19.381 17574 -17593 -17593 -0.00045717 -0.00059051 0.00062861 4.8183e+05 2024-05-08 13:02:30,821 INFO [main.py:798]
{rank 0/64} MD step = 267800 step time: 00:00:00.159989 Performance: 68.526 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-08 13:02:36,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267800 53560 159.52 -135.76 17484 -17619 -17619 -0.00076195 -0.00089529 0.00045717 4.82e+05 2024-05-08 13:02:52,876 INFO [main.py:798]
{rank 0/64} MD step = 267900 step time: 00:00:00.166373 Performance: 68.529 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-08 13:02:59,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 267900 53580 160.05 -114.59 17542 -17656 -17656 -0.00049527 -0.00072385 0.00076195 4.822e+05 2024-05-08 13:03:15,517 INFO [main.py:798]
{rank 0/64} MD step = 268000 step time: 00:00:00.159545 Performance: 68.532 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-08 13:03:21,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268000 53600 159.44 -179.61 17475 -17655 -17655 -0.00064766 -0.00060956 0.00067623 4.8238e+05 2024-05-08 13:03:37,414 INFO [main.py:798]
{rank 0/64} MD step = 268100 step time: 00:00:00.161206 Performance: 68.535 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-08 13:03:48,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268100 53620 160.87 -153.42 17631 -17785 -17785 -0.00045717 -0.00091434 0.00045717 4.8256e+05 2024-05-08 13:04:05,148 INFO [main.py:798]
{rank 0/64} MD step = 268200 step time: 00:00:00.159922 Performance: 68.533 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-08 13:04:11,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268200 53640 158.98 -283 17424 -17707 -17707 -0.00085719 -0.00030478 0.00080005 4.8273e+05 2024-05-08 13:04:27,284 INFO [main.py:798]
{rank 0/64} MD step = 268300 step time: 00:00:00.158276 Performance: 68.536 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-08 13:04:32,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268300 53660 159.65 -167.26 17498 -17666 -17666 -0.00097148 -0.00087624 0.00041907 4.8295e+05 2024-05-08 13:04:48,646 INFO [main.py:798]
{rank 0/64} MD step = 268400 step time: 00:00:00.157554 Performance: 68.540 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-08 13:04:57,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268400 53680 160.43 -116.81 17583 -17700 -17700 -0.00072385 -0.00060003 0.00059051 4.8312e+05 2024-05-08 13:05:13,699 INFO [main.py:798]
{rank 0/64} MD step = 268500 step time: 00:00:00.156870 Performance: 68.540 ns/day 0.350 hours/ns 3.966 steps/s 2024-05-08 13:05:18,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268500 53700 163.38 263.74 17907 -17643 -17643 -0.00068575 -0.00072385 0.00068575 4.833e+05 2024-05-08 13:05:37,276 INFO [main.py:798]
{rank 0/64} MD step = 268600 step time: 00:00:00.157445 Performance: 68.542 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-08 13:05:43,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268600 53720 163.91 239.6 17964 -17725 -17725 -0.00045717 -0.00087624 0.00049527 4.8349e+05 2024-05-08 13:05:59,662 INFO [main.py:798]
{rank 0/64} MD step = 268700 step time: 00:00:00.153364 Performance: 68.545 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-08 13:06:06,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268700 53740 158.65 -381.22 17388 -17769 -17769 -0.00053336 -0.00049527 0.00068575 4.8365e+05 2024-05-08 13:06:22,098 INFO [main.py:798]
{rank 0/64} MD step = 268800 step time: 00:00:00.151501 Performance: 68.547 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-08 13:06:29,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268800 53760 159.4 -235.96 17470 -17706 -17706 -0.000781 -0.00045717 0.00057146 4.8383e+05 2024-05-08 13:06:45,307 INFO [main.py:798]
{rank 0/64} MD step = 268900 step time: 00:00:00.166659 Performance: 68.549 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-08 13:06:51,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268900 53780 159.9 -199.79 17525 -17725 -17725 -0.00041907 -0.00076195 0.00064766 4.8399e+05 2024-05-08 13:07:07,811 INFO [main.py:798]
{rank 0/64} MD step = 269000 step time: 00:00:00.160855 Performance: 68.552 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-08 13:07:13,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269000 53800 160.79 -181.19 17623 -17804 -17804 -0.00088576 -0.00060956 0.00080005 4.8415e+05 2024-05-08 13:07:29,273 INFO [main.py:798]
{rank 0/64} MD step = 269100 step time: 00:00:00.157015 Performance: 68.556 ns/day 0.350 hours/ns 3.967 steps/s 2024-05-08 13:07:35,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269100 53820 159.51 -293.4 17483 -17776 -17776 -0.00057146 -0.00037145 0.00049527 4.8431e+05 2024-05-08 13:07:51,198 INFO [main.py:798]
{rank 0/64} MD step = 269200 step time: 00:00:00.162601 Performance: 68.559 ns/day 0.350 hours/ns 3.968 steps/s 2024-05-08 13:07:57,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269200 53840 161.28 -112.48 17677 -17789 -17789 -0.00083814 -0.0007429 0.000781 4.8447e+05 2024-05-08 13:08:13,648 INFO [main.py:798]
{rank 0/64} MD step = 269300 step time: 00:00:00.158496 Performance: 68.562 ns/day 0.350 hours/ns 3.968 steps/s 2024-05-08 13:08:18,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269300 53860 160.34 -265.85 17573 -17839 -17839 -0.00050479 -0.00072385 0.00068575 4.8466e+05 2024-05-08 13:08:35,075 INFO [main.py:798]
{rank 0/64} MD step = 269400 step time: 00:00:00.155560 Performance: 68.566 ns/day 0.350 hours/ns 3.968 steps/s 2024-05-08 13:08:40,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269400 53880 158.67 -270.93 17390 -17661 -17661 -0.00079528 -0.00060956 0.00043812 4.8491e+05 2024-05-08 13:08:56,832 INFO [main.py:798]
{rank 0/64} MD step = 269500 step time: 00:00:00.158483 Performance: 68.569 ns/day 0.350 hours/ns 3.968 steps/s 2024-05-08 13:09:05,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269500 53900 158.21 -453.83 17340 -17794 -17794 -0.00083814 -0.00057146 0.00053336 4.8507e+05 2024-05-08 13:09:21,344 INFO [main.py:798]
{rank 0/64} MD step = 269600 step time: 00:00:00.168479 Performance: 68.570 ns/day 0.350 hours/ns 3.968 steps/s 2024-05-08 13:09:27,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269600 53920 160.77 -270.72 17621 -17892 -17892 -0.00072385 -0.0007429 0.00060956 4.8528e+05 2024-05-08 13:09:43,830 INFO [main.py:798]
{rank 0/64} MD step = 269700 step time: 00:00:00.165400 Performance: 68.573 ns/day 0.350 hours/ns 3.968 steps/s 2024-05-08 13:09:49,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269700 53940 159.38 -214.31 17468 -17682 -17682 -0.00085719 -0.00091434 0.00064766 4.8549e+05 2024-05-08 13:10:05,365 INFO [main.py:798]
{rank 0/64} MD step = 269800 step time: 00:00:00.165367 Performance: 68.576 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-08 13:10:10,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269800 53960 160.35 -115.89 17575 -17691 -17691 -0.00062861 -0.00080005 0.00099053 4.8567e+05 2024-05-08 13:10:26,925 INFO [main.py:798]
{rank 0/64} MD step = 269900 step time: 00:00:00.171707 Performance: 68.580 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-08 13:10:32,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269900 53980 158.23 -429.69 17342 -17772 -17772 -0.00080957 -0.00095243 0.00060956 4.8586e+05 2024-05-08 13:10:47,778 INFO [main.py:798]
{rank 0/64} MD step = 270000 step time: 00:00:00.159411 Performance: 68.584 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-08 13:10:53,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270000 54000 155.95 -656.18 17092 -17748 -17748 -0.00053336 -0.00099053 0.00049527 4.8603e+05 2024-05-08 13:11:09,512 INFO [main.py:798]
{rank 0/64} MD step = 270100 step time: 00:00:00.169402 Performance: 68.588 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-08 13:11:15,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270100 54020 159.14 -326.04 17442 -17768 -17768 -0.00075242 -0.00080005 0.00065718 4.8622e+05 2024-05-08 13:11:30,664 INFO [main.py:798]
{rank 0/64} MD step = 270200 step time: 00:00:00.169790 Performance: 68.592 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-08 13:11:36,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270200 54040 159.18 -413.35 17447 -17860 -17860 -0.00061908 -0.00053336 0.00032383 4.8637e+05 2024-05-08 13:11:51,763 INFO [main.py:798]
{rank 0/64} MD step = 270300 step time: 00:00:00.154429 Performance: 68.596 ns/day 0.350 hours/ns 3.970 steps/s 2024-05-08 13:12:03,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270300 54060 159.46 -340.62 17477 -17818 -17818 -0.00076195 -0.0007429 0.00057146 4.865e+05 2024-05-08 13:12:18,909 INFO [main.py:798]
{rank 0/64} MD step = 270400 step time: 00:00:00.155638 Performance: 68.594 ns/day 0.350 hours/ns 3.970 steps/s 2024-05-08 13:12:34,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270400 54080 160.95 -152.6 17640 -17793 -17793 -0.00045717 -0.00068575 0.00049527 4.8669e+05 2024-05-08 13:12:50,667 INFO [main.py:798]
{rank 0/64} MD step = 270500 step time: 00:00:00.151567 Performance: 68.588 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-08 13:12:56,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270500 54100 159.96 -259.86 17532 -17792 -17792 -0.00089529 -0.00038097 0.00091434 4.8679e+05 2024-05-08 13:13:12,178 INFO [main.py:798]
{rank 0/64} MD step = 270600 step time: 00:00:00.155472 Performance: 68.591 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-08 13:13:21,643 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270600 54120 161.09 -277.95 17656 -17934 -17934 -0.00046193 -0.00080005 0.0011239 4.8702e+05 2024-05-08 13:13:36,660 INFO [main.py:798]
{rank 0/64} MD step = 270700 step time: 00:00:00.153121 Performance: 68.592 ns/day 0.350 hours/ns 3.969 steps/s 2024-05-08 13:13:42,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270700 54140 158.49 -255.81 17371 -17626 -17626 -0.00049527 -0.0006667 0.00081909 4.872e+05 2024-05-08 13:13:58,583 INFO [main.py:798]
{rank 0/64} MD step = 270800 step time: 00:00:00.154541 Performance: 68.595 ns/day 0.350 hours/ns 3.970 steps/s 2024-05-08 13:14:04,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270800 54160 158.8 -277.28 17404 -17682 -17682 -0.00081909 -0.00072385 0.00068575 4.8745e+05 2024-05-08 13:14:20,470 INFO [main.py:798]
{rank 0/64} MD step = 270900 step time: 00:00:00.155841 Performance: 68.599 ns/day 0.350 hours/ns 3.970 steps/s 2024-05-08 13:14:25,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270900 54180 160.76 -65.384 17619 -17685 -17685 -0.00050479 -0.0003143 0.00055241 4.8765e+05 2024-05-08 13:14:41,313 INFO [main.py:798]
{rank 0/64} MD step = 271000 step time: 00:00:00.152450 Performance: 68.603 ns/day 0.350 hours/ns 3.970 steps/s 2024-05-08 13:14:46,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271000 54200 158.54 -294.07 17376 -17670 -17670 -0.00089529 -0.00045717 0.00053336 4.8778e+05 2024-05-08 13:15:02,918 INFO [main.py:798]
{rank 0/64} MD step = 271100 step time: 00:00:00.159724 Performance: 68.607 ns/day 0.350 hours/ns 3.970 steps/s 2024-05-08 13:15:07,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271100 54220 160.28 -100.98 17567 -17668 -17668 -0.00099053 -0.00038097 0.00050479 4.8799e+05 2024-05-08 13:15:23,863 INFO [main.py:798]
{rank 0/64} MD step = 271200 step time: 00:00:00.155613 Performance: 68.611 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-08 13:15:29,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271200 54240 160.88 -139.42 17633 -17772 -17772 -0.00060003 -0.00015239 0.00073337 4.8818e+05 2024-05-08 13:15:45,031 INFO [main.py:798]
{rank 0/64} MD step = 271300 step time: 00:00:00.153882 Performance: 68.615 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-08 13:15:51,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271300 54260 158.66 -325.62 17389 -17715 -17715 -0.00057146 -0.00099053 0.00055241 4.8836e+05 2024-05-08 13:16:07,631 INFO [main.py:798]
{rank 0/64} MD step = 271400 step time: 00:00:00.147544 Performance: 68.617 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-08 13:16:12,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271400 54280 158.08 -454.45 17326 -17780 -17780 -7.6195e-05 -0.00064766 0.00068575 4.8853e+05 2024-05-08 13:16:30,459 INFO [main.py:798]
{rank 0/64} MD step = 271500 step time: 00:00:00.156396 Performance: 68.620 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-08 13:16:37,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271500 54300 159.6 -117.91 17492 -17610 -17610 -0.00049527 -0.0010667 0.00038097 4.887e+05 2024-05-08 13:16:53,612 INFO [main.py:798]
{rank 0/64} MD step = 271600 step time: 00:00:00.149237 Performance: 68.622 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-08 13:16:58,963 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271600 54320 157.48 -442.48 17260 -17702 -17702 -0.00030478 -0.00045717 0.00091434 4.8889e+05 2024-05-08 13:17:16,680 INFO [main.py:798]
{rank 0/64} MD step = 271700 step time: 00:00:00.160755 Performance: 68.624 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-08 13:17:21,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271700 54340 161.43 -92.059 17693 -17785 -17785 -0.00087624 -0.00043812 0.00064766 4.8909e+05 2024-05-08 13:17:38,428 INFO [main.py:798]
{rank 0/64} MD step = 271800 step time: 00:00:00.164266 Performance: 68.627 ns/day 0.350 hours/ns 3.971 steps/s 2024-05-08 13:17:44,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271800 54360 159.31 -124.19 17460 -17584 -17584 -0.00091434 -0.00041907 0.00064766 4.8925e+05 2024-05-08 13:18:00,256 INFO [main.py:798]
{rank 0/64} MD step = 271900 step time: 00:00:00.167878 Performance: 68.631 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-08 13:18:05,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271900 54380 160.31 -380.11 17570 -17950 -17950 -0.00097148 -0.00060956 0.00065242 4.8941e+05 2024-05-08 13:18:21,878 INFO [main.py:798]
{rank 0/64} MD step = 272000 step time: 00:00:00.166540 Performance: 68.634 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-08 13:18:28,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272000 54400 157.34 -473.68 17244 -17718 -17718 -0.00047622 -0.00064766 0.00064766 4.8963e+05 2024-05-08 13:18:44,536 INFO [main.py:798]
{rank 0/64} MD step = 272100 step time: 00:00:00.172284 Performance: 68.637 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-08 13:18:51,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272100 54420 157.47 -615.81 17259 -17875 -17875 -0.000781 -0.00049527 0.00072385 4.8973e+05 2024-05-08 13:19:07,833 INFO [main.py:798]
{rank 0/64} MD step = 272200 step time: 00:00:00.164021 Performance: 68.639 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-08 13:19:13,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272200 54440 159.23 -173.95 17452 -17626 -17626 -0.00053336 -0.0007048 0.00080005 4.8995e+05 2024-05-08 13:19:29,400 INFO [main.py:798]
{rank 0/64} MD step = 272300 step time: 00:00:00.160757 Performance: 68.642 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-08 13:19:44,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272300 54460 160.07 -170.26 17544 -17714 -17714 -0.00059051 -0.00064766 0.00060956 4.9009e+05 2024-05-08 13:20:00,683 INFO [main.py:798]
{rank 0/64} MD step = 272400 step time: 00:00:00.160856 Performance: 68.636 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-08 13:20:07,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272400 54480 160.27 -261.12 17566 -17827 -17827 -0.00076195 -0.00051431 0.00060956 4.9028e+05 2024-05-08 13:20:23,631 INFO [main.py:798]
{rank 0/64} MD step = 272500 step time: 00:00:00.163464 Performance: 68.638 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-08 13:20:30,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272500 54500 159.73 -186.66 17507 -17693 -17693 -0.0006667 -0.00049527 0.00083814 4.9049e+05 2024-05-08 13:20:47,177 INFO [main.py:798]
{rank 0/64} MD step = 272600 step time: 00:00:00.151922 Performance: 68.640 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-08 13:20:53,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272600 54520 161.26 -157.13 17675 -17832 -17832 -0.00056194 -0.00047622 0.00028573 4.9068e+05 2024-05-08 13:21:09,972 INFO [main.py:798]
{rank 0/64} MD step = 272700 step time: 00:00:00.157380 Performance: 68.643 ns/day 0.350 hours/ns 3.972 steps/s 2024-05-08 13:21:16,239 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272700 54540 162.29 176.02 17787 -17611 -17611 -0.00040002 -0.00085719 0.00080005 4.9086e+05 2024-05-08 13:21:32,165 INFO [main.py:798]
{rank 0/64} MD step = 272800 step time: 00:00:00.150982 Performance: 68.645 ns/day 0.350 hours/ns 3.973 steps/s 2024-05-08 13:21:39,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272800 54560 160.6 -165.05 17602 -17767 -17767 -0.00038097 -0.00057146 0.00048574 4.9111e+05 2024-05-08 13:21:55,195 INFO [main.py:798]
{rank 0/64} MD step = 272900 step time: 00:00:00.152863 Performance: 68.648 ns/day 0.350 hours/ns 3.973 steps/s 2024-05-08 13:22:02,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272900 54580 160.64 -241.57 17606 -17848 -17848 -0.00030478 -0.00099053 0.0007429 4.9126e+05 2024-05-08 13:22:18,355 INFO [main.py:798]
{rank 0/64} MD step = 273000 step time: 00:00:00.162100 Performance: 68.650 ns/day 0.350 hours/ns 3.973 steps/s 2024-05-08 13:22:24,214 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273000 54600 159.29 -161.66 17459 -17620 -17620 -0.00049527 -9.5243e-05 0.00057146 4.9142e+05 2024-05-08 13:22:39,927 INFO [main.py:798]
{rank 0/64} MD step = 273100 step time: 00:00:00.161307 Performance: 68.653 ns/day 0.350 hours/ns 3.973 steps/s 2024-05-08 13:22:46,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273100 54620 161.56 -113.7 17708 -17821 -17821 -0.00030478 -0.00051431 0.00043812 4.916e+05 2024-05-08 13:23:02,398 INFO [main.py:798]
{rank 0/64} MD step = 273200 step time: 00:00:00.152609 Performance: 68.656 ns/day 0.350 hours/ns 3.973 steps/s 2024-05-08 13:23:11,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273200 54640 161.64 -126.67 17716 -17842 -17842 -0.00023811 -0.00047622 0.00076195 4.9183e+05 2024-05-08 13:23:27,620 INFO [main.py:798]
{rank 0/64} MD step = 273300 step time: 00:00:00.153255 Performance: 68.656 ns/day 0.350 hours/ns 3.973 steps/s 2024-05-08 13:23:32,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273300 54660 161.26 25.375 17675 -17649 -17649 -0.00068575 -0.00038097 0.00040002 4.92e+05 2024-05-08 13:23:48,746 INFO [main.py:798]
{rank 0/64} MD step = 273400 step time: 00:00:00.161944 Performance: 68.660 ns/day 0.350 hours/ns 3.973 steps/s 2024-05-08 13:23:54,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273400 54680 158.43 -492.29 17364 -17856 -17856 -0.00057146 -0.00099053 0.00083814 4.9213e+05 2024-05-08 13:24:10,164 INFO [main.py:798]
{rank 0/64} MD step = 273500 step time: 00:00:00.166406 Performance: 68.664 ns/day 0.350 hours/ns 3.974 steps/s 2024-05-08 13:24:15,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273500 54700 158.67 -385.52 17390 -17776 -17776 -0.00060956 -0.00088576 0.00067623 4.9223e+05 2024-05-08 13:24:31,499 INFO [main.py:798]
{rank 0/64} MD step = 273600 step time: 00:00:00.161430 Performance: 68.667 ns/day 0.350 hours/ns 3.974 steps/s 2024-05-08 13:24:37,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273600 54720 158.69 -452.55 17393 -17846 -17846 -0.00043812 -0.00076195 0.0010572 4.9242e+05 2024-05-08 13:24:53,989 INFO [main.py:798]
{rank 0/64} MD step = 273700 step time: 00:00:00.160894 Performance: 68.670 ns/day 0.349 hours/ns 3.974 steps/s 2024-05-08 13:25:00,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273700 54740 160.29 -113.65 17568 -17682 -17682 -0.000781 -0.00025716 0.00051431 4.9269e+05 2024-05-08 13:25:15,993 INFO [main.py:798]
{rank 0/64} MD step = 273800 step time: 00:00:00.165278 Performance: 68.673 ns/day 0.349 hours/ns 3.974 steps/s 2024-05-08 13:25:21,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273800 54760 161 -130.19 17646 -17776 -17776 -0.00026668 -0.00079052 0.00028573 4.928e+05 2024-05-08 13:25:37,761 INFO [main.py:798]
{rank 0/64} MD step = 273900 step time: 00:00:00.157279 Performance: 68.677 ns/day 0.349 hours/ns 3.974 steps/s 2024-05-08 13:25:43,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273900 54780 160.42 -212.75 17583 -17795 -17795 -0.00095243 -0.00044764 7.6195e-05 4.9294e+05 2024-05-08 13:25:59,195 INFO [main.py:798]
{rank 0/64} MD step = 274000 step time: 00:00:00.149558 Performance: 68.680 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-08 13:26:05,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274000 54800 160.28 25.785 17567 -17542 -17542 -0.00095243 -0.00064766 0.00068575 4.9314e+05 2024-05-08 13:26:21,191 INFO [main.py:798]
{rank 0/64} MD step = 274100 step time: 00:00:00.151020 Performance: 68.684 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-08 13:26:27,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274100 54820 159.32 -292.6 17461 -17754 -17754 -0.00064766 -0.0004286 0.00080005 4.9333e+05 2024-05-08 13:26:45,736 INFO [main.py:798]
{rank 0/64} MD step = 274200 step time: 00:00:00.148750 Performance: 68.684 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-08 13:26:51,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274200 54840 158.12 -173.69 17330 -17504 -17504 0 -0.00060956 0.00080005 4.9355e+05 2024-05-08 13:27:07,892 INFO [main.py:798]
{rank 0/64} MD step = 274300 step time: 00:00:00.152679 Performance: 68.687 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-08 13:27:13,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274300 54860 161.21 -18.485 17669 -17688 -17688 -0.00057146 -0.00083814 0.00064766 4.9371e+05 2024-05-08 13:27:29,698 INFO [main.py:798]
{rank 0/64} MD step = 274400 step time: 00:00:00.154347 Performance: 68.690 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-08 13:27:34,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274400 54880 160.93 -28.301 17638 -17667 -17667 -0.00054289 -0.0007048 0.00093339 4.9387e+05 2024-05-08 13:27:50,331 INFO [main.py:798]
{rank 0/64} MD step = 274500 step time: 00:00:00.157866 Performance: 68.695 ns/day 0.349 hours/ns 3.975 steps/s 2024-05-08 13:27:56,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274500 54900 160.47 -134.97 17587 -17722 -17722 -0.00053336 -0.00080005 0.00080005 4.9408e+05 2024-05-08 13:28:12,679 INFO [main.py:798]
{rank 0/64} MD step = 274600 step time: 00:00:00.145867 Performance: 68.698 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-08 13:28:18,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274600 54920 159.44 -342.18 17475 -17817 -17817 -0.00072385 -0.0010096 0.00045717 4.9421e+05 2024-05-08 13:28:34,355 INFO [main.py:798]
{rank 0/64} MD step = 274700 step time: 00:00:00.151798 Performance: 68.701 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-08 13:28:43,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274700 54940 160.69 -203.63 17612 -17815 -17815 -0.00068575 -0.00091434 0.00083814 4.9443e+05 2024-05-08 13:28:58,433 INFO [main.py:798]
{rank 0/64} MD step = 274800 step time: 00:00:00.149482 Performance: 68.702 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-08 13:29:08,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274800 54960 161.24 48.578 17672 -17623 -17623 -0.00062861 -0.00057146 0.00081909 4.9465e+05 2024-05-08 13:29:24,802 INFO [main.py:798]
{rank 0/64} MD step = 274900 step time: 00:00:00.157421 Performance: 68.701 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-08 13:29:31,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274900 54980 161.17 -444.37 17665 -18109 -18109 -0.00093339 -0.00045717 0.00068575 4.9479e+05 2024-05-08 13:29:47,039 INFO [main.py:798]
{rank 0/64} MD step = 275000 step time: 00:00:00.161767 Performance: 68.704 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-08 13:29:54,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275000 55000 161.09 -76.773 17656 -17733 -17733 -0.00053336 -0.00045717 0.0003905 4.95e+05 2024-05-08 13:30:09,943 INFO [main.py:798]
{rank 0/64} MD step = 275100 step time: 00:00:00.162398 Performance: 68.706 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-08 13:30:16,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275100 55020 160.57 -14.936 17599 -17614 -17614 -0.00060956 -0.00068575 0.00053336 4.9519e+05 2024-05-08 13:30:32,597 INFO [main.py:798]
{rank 0/64} MD step = 275200 step time: 00:00:00.161446 Performance: 68.709 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-08 13:30:37,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275200 55040 159.71 -110.54 17504 -17615 -17615 -0.00047622 -0.0010286 0.00083814 4.9535e+05 2024-05-08 13:30:54,054 INFO [main.py:798]
{rank 0/64} MD step = 275300 step time: 00:00:00.164553 Performance: 68.712 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-08 13:30:59,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275300 55060 160.78 -58.977 17621 -17680 -17680 -0.000781 -0.00092386 0.00051431 4.9552e+05 2024-05-08 13:31:15,466 INFO [main.py:798]
{rank 0/64} MD step = 275400 step time: 00:00:00.168039 Performance: 68.716 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:31:21,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275400 55080 160.18 -153.9 17556 -17710 -17710 -0.00087624 -0.00082862 0.00049527 4.9572e+05 2024-05-08 13:31:37,407 INFO [main.py:798]
{rank 0/64} MD step = 275500 step time: 00:00:00.163417 Performance: 68.719 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:31:43,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275500 55100 158.91 -351.87 17417 -17769 -17769 -0.0006667 -0.00062861 0.00050479 4.9588e+05 2024-05-08 13:31:59,164 INFO [main.py:798]
{rank 0/64} MD step = 275600 step time: 00:00:00.161015 Performance: 68.723 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:32:05,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275600 55120 158.36 -444.48 17356 -17801 -17801 -0.00064766 -0.00041907 0.00068575 4.9603e+05 2024-05-08 13:32:20,927 INFO [main.py:798]
{rank 0/64} MD step = 275700 step time: 00:00:00.156871 Performance: 68.726 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:32:28,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275700 55140 157.99 -395.73 17316 -17711 -17711 -0.00068575 -0.0006667 0.00041907 4.9623e+05 2024-05-08 13:32:44,246 INFO [main.py:798]
{rank 0/64} MD step = 275800 step time: 00:00:00.149317 Performance: 68.728 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:32:55,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275800 55160 162.09 86.561 17765 -17679 -17679 -0.00085719 -0.00053336 0.00051431 4.9641e+05 2024-05-08 13:33:12,003 INFO [main.py:798]
{rank 0/64} MD step = 275900 step time: 00:00:00.151091 Performance: 68.725 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:33:20,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275900 55180 160.88 63.23 17632 -17569 -17569 -0.00068575 -0.00045717 0.00038097 4.9657e+05 2024-05-08 13:33:36,872 INFO [main.py:798]
{rank 0/64} MD step = 276000 step time: 00:00:00.156328 Performance: 68.725 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:33:42,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276000 55200 159.52 -227.9 17484 -17712 -17712 -0.00040002 -0.00080005 0.00089529 4.9674e+05 2024-05-08 13:33:58,815 INFO [main.py:798]
{rank 0/64} MD step = 276100 step time: 00:00:00.154222 Performance: 68.729 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:34:04,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276100 55220 158.88 -441.41 17414 -17855 -17855 -0.00076195 -0.00068575 0.00076195 4.9688e+05 2024-05-08 13:34:20,990 INFO [main.py:798]
{rank 0/64} MD step = 276200 step time: 00:00:00.155712 Performance: 68.732 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:34:28,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276200 55240 160.27 -70.603 17565 -17636 -17636 -0.00053336 -0.00060956 0.00030478 4.9709e+05 2024-05-08 13:34:44,734 INFO [main.py:798]
{rank 0/64} MD step = 276300 step time: 00:00:00.154151 Performance: 68.733 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:34:50,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276300 55260 158.82 -502.61 17407 -17910 -17910 -0.00027621 -0.00076195 0.00053336 4.9722e+05 2024-05-08 13:35:06,354 INFO [main.py:798]
{rank 0/64} MD step = 276400 step time: 00:00:00.170147 Performance: 68.736 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:35:13,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276400 55280 162.78 129.08 17840 -17711 -17711 -0.00076195 -0.00068575 0.00040002 4.9742e+05 2024-05-08 13:35:29,759 INFO [main.py:798]
{rank 0/64} MD step = 276500 step time: 00:00:00.169727 Performance: 68.738 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:35:35,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276500 55300 160.32 -315.46 17571 -17886 -17886 -0.00083814 -0.00060956 0.00076195 4.9761e+05 2024-05-08 13:35:54,805 INFO [main.py:798]
{rank 0/64} MD step = 276600 step time: 00:00:00.153218 Performance: 68.738 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:36:01,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276600 55320 158.03 -424.69 17320 -17745 -17745 -0.00030478 -0.00055241 0.00022858 4.9782e+05 2024-05-08 13:36:17,591 INFO [main.py:798]
{rank 0/64} MD step = 276700 step time: 00:00:00.156209 Performance: 68.741 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:36:23,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276700 55340 156.9 -397.17 17197 -17594 -17594 -0.00043812 -0.00050479 0.00083814 4.9805e+05 2024-05-08 13:36:40,595 INFO [main.py:798]
{rank 0/64} MD step = 276800 step time: 00:00:00.160773 Performance: 68.743 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:36:48,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276800 55360 158.95 -455.96 17421 -17877 -17877 -0.00081909 -0.00083814 0.00045717 4.9813e+05 2024-05-08 13:37:03,714 INFO [main.py:798]
{rank 0/64} MD step = 276900 step time: 00:00:00.155751 Performance: 68.745 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:37:10,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276900 55380 161.09 52.424 17656 -17604 -17604 -0.00076195 -0.00058099 0.00053336 4.9835e+05 2024-05-08 13:37:31,455 INFO [main.py:798]
{rank 0/64} MD step = 277000 step time: 00:00:00.155382 Performance: 68.742 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:37:37,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277000 55400 159.91 -273.3 17527 -17800 -17800 -0.0003143 -0.00030478 0.00060956 4.9853e+05 2024-05-08 13:37:53,509 INFO [main.py:798]
{rank 0/64} MD step = 277100 step time: 00:00:00.166309 Performance: 68.745 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:38:00,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277100 55420 158.67 -393.7 17391 -17785 -17785 -0.00032383 -0.00093339 0.00083814 4.987e+05 2024-05-08 13:38:17,134 INFO [main.py:798]
{rank 0/64} MD step = 277200 step time: 00:00:00.162655 Performance: 68.747 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:38:22,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277200 55440 160.04 -72.046 17541 -17613 -17613 -0.00060956 -0.00055241 0.00049527 4.9888e+05 2024-05-08 13:38:39,611 INFO [main.py:798]
{rank 0/64} MD step = 277300 step time: 00:00:00.169904 Performance: 68.749 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-08 13:38:45,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277300 55460 162.16 134.41 17773 -17638 -17638 -0.00079052 -0.00053336 0.00060956 4.9914e+05 2024-05-08 13:39:02,208 INFO [main.py:798]
{rank 0/64} MD step = 277400 step time: 00:00:00.165500 Performance: 68.752 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-08 13:39:27,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277400 55480 160.32 -190.61 17571 -17762 -17762 -0.00054289 -0.00030478 0.00057146 4.9927e+05 2024-05-08 13:39:43,389 INFO [main.py:798]
{rank 0/64} MD step = 277500 step time: 00:00:00.137559 Performance: 68.736 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:40:20,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277500 55500 159.79 -353.8 17514 -17867 -17867 -0.0004286 -0.0007429 0.00090481 4.9947e+05 2024-05-08 13:40:36,080 INFO [main.py:798]
{rank 0/64} MD step = 277600 step time: 00:00:00.162469 Performance: 68.709 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-08 13:40:46,662 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277600 55520 162.42 140.05 17801 -17661 -17661 -0.00022858 -0.00064766 0.00021906 4.9971e+05 2024-05-08 13:41:02,116 INFO [main.py:798]
{rank 0/64} MD step = 277700 step time: 00:00:00.157705 Performance: 68.708 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-08 13:41:08,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277700 55540 158.26 -314.72 17346 -17661 -17661 -0.00041907 -0.00040955 0.00076195 4.9985e+05 2024-05-08 13:41:23,914 INFO [main.py:798]
{rank 0/64} MD step = 277800 step time: 00:00:00.155814 Performance: 68.711 ns/day 0.349 hours/ns 3.976 steps/s 2024-05-08 13:41:29,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277800 55560 160.24 -207.95 17563 -17771 -17771 -0.00059051 -0.00038097 0.00081909 5.0002e+05 2024-05-08 13:41:45,461 INFO [main.py:798]
{rank 0/64} MD step = 277900 step time: 00:00:00.155059 Performance: 68.715 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:41:52,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277900 55580 161.52 -90.766 17703 -17794 -17794 -0.00060003 -0.00034288 0.00060956 5.0024e+05 2024-05-08 13:42:07,929 INFO [main.py:798]
{rank 0/64} MD step = 278000 step time: 00:00:00.148815 Performance: 68.717 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:42:14,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278000 55600 159.41 -196.44 17472 -17668 -17668 -0.00068575 -0.00083814 0.00045717 5.0046e+05 2024-05-08 13:42:30,458 INFO [main.py:798]
{rank 0/64} MD step = 278100 step time: 00:00:00.165079 Performance: 68.720 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:42:36,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278100 55620 156.57 -430.7 17161 -17591 -17591 -0.00057146 -0.00053336 0.00055241 5.0069e+05 2024-05-08 13:42:52,252 INFO [main.py:798]
{rank 0/64} MD step = 278200 step time: 00:00:00.161370 Performance: 68.723 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:42:59,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278200 55640 160.43 -66.815 17584 -17650 -17650 -0.00024763 -0.00055241 0.00090005 5.0084e+05 2024-05-08 13:43:15,409 INFO [main.py:798]
{rank 0/64} MD step = 278300 step time: 00:00:00.160010 Performance: 68.725 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:43:22,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278300 55660 161.84 -6.8594 17738 -17745 -17745 -0.0010001 -0.00099053 0.00063813 5.0102e+05 2024-05-08 13:43:37,953 INFO [main.py:798]
{rank 0/64} MD step = 278400 step time: 00:00:00.151848 Performance: 68.728 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:43:44,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278400 55680 158 -215.11 17317 -17532 -17532 -0.00072385 -0.00048574 0.00015239 5.0124e+05 2024-05-08 13:44:00,537 INFO [main.py:798]
{rank 0/64} MD step = 278500 step time: 00:00:00.158391 Performance: 68.730 ns/day 0.349 hours/ns 3.977 steps/s 2024-05-08 13:44:07,226 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278500 55700 160.11 -227.16 17548 -17775 -17775 -0.00086672 -0.00091434 0.00034288 5.014e+05 2024-05-08 13:44:23,204 INFO [main.py:798]
{rank 0/64} MD step = 278600 step time: 00:00:00.158411 Performance: 68.733 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:44:30,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278600 55720 160.71 -171.27 17614 -17786 -17786 -0.00049527 -0.00053336 0.00038097 5.0157e+05 2024-05-08 13:44:46,347 INFO [main.py:798]
{rank 0/64} MD step = 278700 step time: 00:00:00.195637 Performance: 68.735 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:44:55,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278700 55740 157.41 -318.34 17252 -17570 -17570 -0.00062861 -0.00030478 0.00046669 5.0181e+05 2024-05-08 13:45:10,977 INFO [main.py:798]
{rank 0/64} MD step = 278800 step time: 00:00:00.159982 Performance: 68.735 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:45:16,800 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278800 55760 161.93 -78.177 17747 -17826 -17826 -0.00053336 -0.00051431 0.00041907 5.0191e+05 2024-05-08 13:45:33,048 INFO [main.py:798]
{rank 0/64} MD step = 278900 step time: 00:00:00.159517 Performance: 68.738 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:45:38,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278900 55780 159.3 -259.45 17460 -17719 -17719 -0.00072385 -0.0007048 0.00059051 5.0213e+05 2024-05-08 13:45:54,705 INFO [main.py:798]
{rank 0/64} MD step = 279000 step time: 00:00:00.168681 Performance: 68.742 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:45:59,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279000 55800 159.53 -222.24 17484 -17707 -17707 -0.00064766 -0.0003524 0.00053336 5.0231e+05 2024-05-08 13:46:15,832 INFO [main.py:798]
{rank 0/64} MD step = 279100 step time: 00:00:00.164465 Performance: 68.746 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:46:21,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279100 55820 157.39 -701.96 17250 -17952 -17952 -0.00051908 -0.00087624 0.00076195 5.0245e+05 2024-05-08 13:46:37,336 INFO [main.py:798]
{rank 0/64} MD step = 279200 step time: 00:00:00.159967 Performance: 68.749 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-08 13:46:44,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279200 55840 161.86 -103.58 17740 -17843 -17843 -0.00062861 -0.00053336 0.00089529 5.026e+05 2024-05-08 13:47:00,439 INFO [main.py:798]
{rank 0/64} MD step = 279300 step time: 00:00:00.162946 Performance: 68.751 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-08 13:47:10,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279300 55860 158.77 -431.71 17401 -17833 -17833 -0.00087624 -0.00072385 0.00064766 5.0288e+05 2024-05-08 13:47:28,333 INFO [main.py:798]
{rank 0/64} MD step = 279400 step time: 00:00:00.160699 Performance: 68.748 ns/day 0.349 hours/ns 3.978 steps/s 2024-05-08 13:47:33,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279400 55880 160.54 -185.28 17595 -17780 -17780 -0.00083814 -0.00055241 0.00069528 5.0305e+05 2024-05-08 13:47:49,434 INFO [main.py:798]
{rank 0/64} MD step = 279500 step time: 00:00:00.159610 Performance: 68.752 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-08 13:47:55,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279500 55900 160.15 -179.29 17552 -17731 -17731 -0.00050479 -0.00052384 0.00059051 5.0327e+05 2024-05-08 13:48:11,243 INFO [main.py:798]
{rank 0/64} MD step = 279600 step time: 00:00:00.164116 Performance: 68.756 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-08 13:48:16,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279600 55920 160.51 -166.23 17592 -17758 -17758 -0.00085719 -0.00038097 0.00064766 5.0347e+05 2024-05-08 13:48:32,829 INFO [main.py:798]
{rank 0/64} MD step = 279700 step time: 00:00:00.158546 Performance: 68.759 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-08 13:48:40,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279700 55940 159.33 -270.12 17463 -17733 -17733 -0.00053336 -0.00055717 0.00053336 5.0369e+05 2024-05-08 13:48:55,711 INFO [main.py:798]
{rank 0/64} MD step = 279800 step time: 00:00:00.167276 Performance: 68.761 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-08 13:49:01,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279800 55960 157.31 -730.64 17241 -17972 -17972 -0.00087624 -0.00099053 0.00056194 5.0388e+05 2024-05-08 13:49:16,910 INFO [main.py:798]
{rank 0/64} MD step = 279900 step time: 00:00:00.161923 Performance: 68.765 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-08 13:49:27,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279900 55980 158.35 -327.28 17355 -17683 -17683 -0.00087624 -0.00068575 0.00055241 5.0404e+05 2024-05-08 13:49:43,335 INFO [main.py:798]
{rank 0/64} MD step = 280000 step time: 00:00:00.163120 Performance: 68.764 ns/day 0.349 hours/ns 3.979 steps/s 2024-05-08 13:49:49,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280000 56000 159.36 -432.27 17467 -17899 -17899 -0.00089529 -0.00062861 0.00053813 5.0424e+05 2024-05-08 13:50:04,928 INFO [main.py:798]
{rank 0/64} MD step = 280100 step time: 00:00:00.163450 Performance: 68.767 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-08 13:50:12,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280100 56020 158.69 -402.26 17393 -17795 -17795 -0.00083814 -0.0006667 0.00040955 5.0439e+05 2024-05-08 13:50:27,895 INFO [main.py:798]
{rank 0/64} MD step = 280200 step time: 00:00:00.159066 Performance: 68.769 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-08 13:50:38,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280200 56040 160.44 -160.78 17585 -17746 -17746 -0.00064766 -0.00057146 0.00068575 5.0459e+05 2024-05-08 13:50:54,302 INFO [main.py:798]
{rank 0/64} MD step = 280300 step time: 00:00:00.171422 Performance: 68.768 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-08 13:50:59,749 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280300 56060 159.31 -214.98 17461 -17676 -17676 -0.00090481 -0.00091434 0.0007048 5.0477e+05 2024-05-08 13:51:15,836 INFO [main.py:798]
{rank 0/64} MD step = 280400 step time: 00:00:00.158416 Performance: 68.772 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-08 13:51:21,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280400 56080 159.14 -247.33 17442 -17689 -17689 -0.00064766 -0.00049527 0.00049527 5.0495e+05 2024-05-08 13:51:37,847 INFO [main.py:798]
{rank 0/64} MD step = 280500 step time: 00:00:00.161427 Performance: 68.775 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-08 13:51:43,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280500 56100 160.68 -150.81 17611 -17762 -17762 -0.00049527 -0.00083814 0.00060956 5.0508e+05 2024-05-08 13:51:59,736 INFO [main.py:798]
{rank 0/64} MD step = 280600 step time: 00:00:00.157271 Performance: 68.778 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-08 13:52:08,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280600 56120 158.52 -416.4 17374 -17791 -17791 -0.00053336 -0.00072385 0.00045717 5.0528e+05 2024-05-08 13:52:24,524 INFO [main.py:798]
{rank 0/64} MD step = 280700 step time: 00:00:00.162265 Performance: 68.778 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-08 13:52:30,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280700 56140 161.52 31.281 17703 -17672 -17672 -0.00072385 -0.00053336 0.00041907 5.0548e+05 2024-05-08 13:52:46,640 INFO [main.py:798]
{rank 0/64} MD step = 280800 step time: 00:00:00.169782 Performance: 68.781 ns/day 0.349 hours/ns 3.980 steps/s 2024-05-08 13:52:53,076 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280800 56160 158.99 -171.54 17426 -17598 -17598 -0.00030478 -0.00083814 0.0005667 5.0565e+05 2024-05-08 13:53:09,132 INFO [main.py:798]
{rank 0/64} MD step = 280900 step time: 00:00:00.166942 Performance: 68.784 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-08 13:53:14,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280900 56180 161.55 -117.92 17706 -17824 -17824 -0.00045717 -0.00077147 0.00080005 5.0581e+05 2024-05-08 13:53:30,938 INFO [main.py:798]
{rank 0/64} MD step = 281000 step time: 00:00:00.161542 Performance: 68.787 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-08 13:53:36,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281000 56200 160.98 96.353 17643 -17547 -17547 -0.00062861 -0.00045717 0.0007429 5.0608e+05 2024-05-08 13:53:52,515 INFO [main.py:798]
{rank 0/64} MD step = 281100 step time: 00:00:00.171390 Performance: 68.790 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-08 13:53:58,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281100 56220 161.21 62.592 17669 -17607 -17607 -0.00086672 -0.00055241 0.00055241 5.0622e+05 2024-05-08 13:54:14,283 INFO [main.py:798]
{rank 0/64} MD step = 281200 step time: 00:00:00.161722 Performance: 68.794 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-08 13:54:20,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281200 56240 158.34 -287.16 17355 -17642 -17642 -0.00048574 -0.00083814 0.00076195 5.0638e+05 2024-05-08 13:54:36,757 INFO [main.py:798]
{rank 0/64} MD step = 281300 step time: 00:00:00.167196 Performance: 68.796 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-08 13:54:42,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281300 56260 161.81 -148.73 17734 -17883 -17883 -0.00060956 -0.00064766 0.00064766 5.0653e+05 2024-05-08 13:54:58,384 INFO [main.py:798]
{rank 0/64} MD step = 281400 step time: 00:00:00.169642 Performance: 68.800 ns/day 0.349 hours/ns 3.981 steps/s 2024-05-08 13:55:04,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281400 56280 160.39 9.5537 17579 -17569 -17569 -0.00059051 -0.00042383 0.00085719 5.0679e+05 2024-05-08 13:55:20,464 INFO [main.py:798]
{rank 0/64} MD step = 281500 step time: 00:00:00.166141 Performance: 68.803 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-08 13:55:25,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281500 56300 160.51 -181.24 17592 -17774 -17774 -0.00064766 -0.00047622 0.00095243 5.0692e+05 2024-05-08 13:55:40,942 INFO [main.py:798]
{rank 0/64} MD step = 281600 step time: 00:00:00.160619 Performance: 68.807 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-08 13:55:47,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281600 56320 158.62 -539.73 17384 -17924 -17924 -0.00043812 -0.00079528 0.00053336 5.0709e+05 2024-05-08 13:56:04,118 INFO [main.py:798]
{rank 0/64} MD step = 281700 step time: 00:00:00.161395 Performance: 68.809 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-08 13:56:10,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281700 56340 161.81 108.5 17734 -17626 -17626 -0.00040002 -0.00068575 0.00064766 5.0734e+05 2024-05-08 13:56:26,635 INFO [main.py:798]
{rank 0/64} MD step = 281800 step time: 00:00:00.161255 Performance: 68.811 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-08 13:56:32,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281800 56360 160.01 -132.81 17537 -17670 -17670 -0.00051431 -0.00051431 0.00060003 5.0753e+05 2024-05-08 13:56:47,791 INFO [main.py:798]
{rank 0/64} MD step = 281900 step time: 00:00:00.163263 Performance: 68.815 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-08 13:56:57,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 281900 56380 158.75 -173.68 17400 -17573 -17573 -0.00060956 -0.00045717 0.00045717 5.0772e+05 2024-05-08 13:57:13,217 INFO [main.py:798]
{rank 0/64} MD step = 282000 step time: 00:00:00.160644 Performance: 68.815 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-08 13:57:23,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282000 56400 159.72 -202.77 17506 -17709 -17709 -0.00080005 -0.00091434 0.00040002 5.079e+05 2024-05-08 13:57:40,853 INFO [main.py:798]
{rank 0/64} MD step = 282100 step time: 00:00:00.160017 Performance: 68.813 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-08 13:57:47,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282100 56420 159.15 -170.38 17444 -17614 -17614 -0.00076195 -0.00059051 0.00063813 5.0807e+05 2024-05-08 13:58:02,837 INFO [main.py:798]
{rank 0/64} MD step = 282200 step time: 00:00:00.159896 Performance: 68.816 ns/day 0.349 hours/ns 3.982 steps/s 2024-05-08 13:58:08,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282200 56440 157.47 -409.31 17259 -17669 -17669 -0.00091434 -0.00038097 0.00071433 5.0822e+05 2024-05-08 13:58:24,525 INFO [main.py:798]
{rank 0/64} MD step = 282300 step time: 00:00:00.163012 Performance: 68.819 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-08 13:58:31,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282300 56460 160.44 -171.83 17585 -17757 -17757 -0.00083814 -0.00085719 0.00053336 5.0842e+05 2024-05-08 13:58:46,946 INFO [main.py:798]
{rank 0/64} MD step = 282400 step time: 00:00:00.167032 Performance: 68.821 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-08 13:58:52,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282400 56480 159.33 -231.73 17463 -17695 -17695 -0.00080005 -0.00071433 0.00034288 5.0853e+05 2024-05-08 13:59:08,891 INFO [main.py:798]
{rank 0/64} MD step = 282500 step time: 00:00:00.158062 Performance: 68.825 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-08 13:59:18,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282500 56500 160.17 -107.77 17554 -17662 -17662 -0.00059051 -0.0010096 0.00064766 5.0868e+05 2024-05-08 13:59:34,788 INFO [main.py:798]
{rank 0/64} MD step = 282600 step time: 00:00:00.156210 Performance: 68.824 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-08 13:59:42,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282600 56520 158.33 -399.11 17353 -17752 -17752 -0.00038097 -0.0006667 0.00057146 5.0883e+05 2024-05-08 13:59:58,226 INFO [main.py:798]
{rank 0/64} MD step = 282700 step time: 00:00:00.160164 Performance: 68.825 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-08 14:00:04,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282700 56540 158.45 -478.79 17367 -17845 -17845 -0.00068575 -0.00055241 0.00068575 5.0897e+05 2024-05-08 14:00:19,661 INFO [main.py:798]
{rank 0/64} MD step = 282800 step time: 00:00:00.157373 Performance: 68.829 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-08 14:00:25,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282800 56560 160.09 -126.84 17546 -17672 -17672 -0.00068575 -0.00067623 0.00076195 5.0915e+05 2024-05-08 14:00:41,422 INFO [main.py:798]
{rank 0/64} MD step = 282900 step time: 00:00:00.154332 Performance: 68.832 ns/day 0.349 hours/ns 3.983 steps/s 2024-05-08 14:00:47,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282900 56580 159.32 -405.86 17461 -17867 -17867 -0.00053336 -0.00060956 0.00054289 5.0932e+05 2024-05-08 14:01:03,419 INFO [main.py:798]
{rank 0/64} MD step = 283000 step time: 00:00:00.157589 Performance: 68.835 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-08 14:01:09,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283000 56600 161.18 2.9303 17666 -17663 -17663 -0.00034288 -0.00087624 0.0007048 5.095e+05 2024-05-08 14:01:25,925 INFO [main.py:798]
{rank 0/64} MD step = 283100 step time: 00:00:00.161142 Performance: 68.838 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-08 14:01:31,607 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283100 56620 157.11 -577.83 17220 -17798 -17798 -0.00060956 -0.00062861 0.00060956 5.0962e+05 2024-05-08 14:01:47,394 INFO [main.py:798]
{rank 0/64} MD step = 283200 step time: 00:00:00.161191 Performance: 68.841 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-08 14:01:52,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283200 56640 161.01 -77.972 17647 -17725 -17725 -0.00075242 -0.00076195 0.00062861 5.0978e+05 2024-05-08 14:02:08,746 INFO [main.py:798]
{rank 0/64} MD step = 283300 step time: 00:00:00.157751 Performance: 68.845 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-08 14:02:14,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283300 56660 161.49 60.191 17699 -17639 -17639 -0.00087624 -0.00068575 0.0007429 5.0996e+05 2024-05-08 14:02:30,553 INFO [main.py:798]
{rank 0/64} MD step = 283400 step time: 00:00:00.156613 Performance: 68.848 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-08 14:02:36,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283400 56680 161.65 -64.35 17717 -17781 -17781 -0.00064766 -0.00099053 0.00087624 5.1014e+05 2024-05-08 14:02:52,205 INFO [main.py:798]
{rank 0/64} MD step = 283500 step time: 00:00:00.159456 Performance: 68.851 ns/day 0.349 hours/ns 3.984 steps/s 2024-05-08 14:02:57,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283500 56700 159.42 -215.77 17472 -17688 -17688 -0.00049527 -0.00049527 0.00057146 5.1028e+05 2024-05-08 14:03:13,681 INFO [main.py:798]
{rank 0/64} MD step = 283600 step time: 00:00:00.161405 Performance: 68.855 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-08 14:03:19,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283600 56720 158.4 -169.67 17361 -17530 -17530 -0.00083814 -0.00087148 0.00091434 5.1049e+05 2024-05-08 14:03:35,523 INFO [main.py:798]
{rank 0/64} MD step = 283700 step time: 00:00:00.163297 Performance: 68.858 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-08 14:03:43,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283700 56740 160.61 15.68 17603 -17587 -17587 -0.00087624 -0.00064766 0.0006667 5.1069e+05 2024-05-08 14:03:59,559 INFO [main.py:798]
{rank 0/64} MD step = 283800 step time: 00:00:00.165855 Performance: 68.859 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-08 14:04:05,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283800 56760 161.29 -52.66 17678 -17730 -17730 -0.00072385 -0.00060956 0.00053336 5.1084e+05 2024-05-08 14:04:20,584 INFO [main.py:798]
{rank 0/64} MD step = 283900 step time: 00:00:00.153463 Performance: 68.863 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-08 14:04:33,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283900 56780 159.57 -197.64 17489 -17687 -17687 -0.00097148 -0.00068575 0.00057146 5.1103e+05 2024-05-08 14:04:49,080 INFO [main.py:798]
{rank 0/64} MD step = 284000 step time: 00:00:00.161952 Performance: 68.860 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-08 14:04:55,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284000 56800 159.88 -94.417 17523 -17618 -17618 -0.00041907 -0.000781 0.00081909 5.1124e+05 2024-05-08 14:05:10,984 INFO [main.py:798]
{rank 0/64} MD step = 284100 step time: 00:00:00.168588 Performance: 68.863 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-08 14:05:16,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284100 56820 160.21 -194.5 17559 -17754 -17754 -0.00087624 -0.00080005 0.00091434 5.1139e+05 2024-05-08 14:05:31,978 INFO [main.py:798]
{rank 0/64} MD step = 284200 step time: 00:00:00.156939 Performance: 68.867 ns/day 0.348 hours/ns 3.985 steps/s 2024-05-08 14:05:43,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284200 56840 156.35 -653.37 17136 -17789 -17789 -0.00049527 -0.00085719 0.00080005 5.1159e+05 2024-05-08 14:05:58,929 INFO [main.py:798]
{rank 0/64} MD step = 284300 step time: 00:00:00.154655 Performance: 68.865 ns/day 0.349 hours/ns 3.985 steps/s 2024-05-08 14:06:05,137 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284300 56860 160.82 -1.2078 17626 -17627 -17627 -0.0007429 -0.00062861 0.00084767 5.118e+05 2024-05-08 14:06:21,160 INFO [main.py:798]
{rank 0/64} MD step = 284400 step time: 00:00:00.156951 Performance: 68.868 ns/day 0.348 hours/ns 3.985 steps/s 2024-05-08 14:06:26,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284400 56880 159.64 -311.87 17497 -17809 -17809 -0.00076195 -0.00022858 0.00072385 5.1203e+05 2024-05-08 14:06:43,033 INFO [main.py:798]
{rank 0/64} MD step = 284500 step time: 00:00:00.172610 Performance: 68.871 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-08 14:06:47,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284500 56900 159.64 -261.75 17496 -17758 -17758 -0.00060956 -0.00049527 0.00083814 5.122e+05 2024-05-08 14:07:04,467 INFO [main.py:798]
{rank 0/64} MD step = 284600 step time: 00:00:00.166860 Performance: 68.874 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-08 14:07:10,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284600 56920 160.94 -118.38 17639 -17757 -17757 -0.00081909 -0.00057146 0.00064766 5.1238e+05 2024-05-08 14:07:25,830 INFO [main.py:798]
{rank 0/64} MD step = 284700 step time: 00:00:00.164177 Performance: 68.878 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-08 14:07:31,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284700 56940 159.1 -474.11 17437 -17911 -17911 -0.00083814 -0.00064766 0.00068575 5.1254e+05 2024-05-08 14:07:48,311 INFO [main.py:798]
{rank 0/64} MD step = 284800 step time: 00:00:00.162730 Performance: 68.880 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-08 14:08:00,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284800 56960 163.28 241.93 17896 -17654 -17654 -0.00076195 -0.00076195 0.0007048 5.1282e+05 2024-05-08 14:08:16,175 INFO [main.py:798]
{rank 0/64} MD step = 284900 step time: 00:00:00.166072 Performance: 68.878 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-08 14:08:25,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284900 56980 159.69 -205.35 17502 -17707 -17707 -0.00087624 -0.00091434 0.00072385 5.1298e+05 2024-05-08 14:08:40,793 INFO [main.py:798]
{rank 0/64} MD step = 285000 step time: 00:00:00.161261 Performance: 68.878 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-08 14:08:48,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285000 57000 161.14 -78.165 17662 -17740 -17740 -0.00055241 -0.00059051 0.00091434 5.1318e+05 2024-05-08 14:09:04,516 INFO [main.py:798]
{rank 0/64} MD step = 285100 step time: 00:00:00.162366 Performance: 68.880 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-08 14:09:11,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285100 57020 162.24 185.6 17781 -17596 -17596 -0.00064766 -0.00022858 0.00053336 5.1339e+05 2024-05-08 14:09:27,384 INFO [main.py:798]
{rank 0/64} MD step = 285200 step time: 00:00:00.166235 Performance: 68.882 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-08 14:09:33,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285200 57040 160.27 -159.01 17566 -17725 -17725 -0.00077147 -0.00057146 0.00060956 5.1354e+05 2024-05-08 14:09:49,545 INFO [main.py:798]
{rank 0/64} MD step = 285300 step time: 00:00:00.159765 Performance: 68.885 ns/day 0.348 hours/ns 3.986 steps/s 2024-05-08 14:09:55,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285300 57060 160.75 -86.68 17619 -17705 -17705 -0.00053336 -0.00052384 0.00099053 5.1373e+05 2024-05-08 14:10:10,806 INFO [main.py:798]
{rank 0/64} MD step = 285400 step time: 00:00:00.160586 Performance: 68.888 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-08 14:10:15,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285400 57080 158.84 -176.04 17409 -17585 -17585 -0.0010001 -0.00083814 0.00062861 5.1397e+05 2024-05-08 14:10:31,973 INFO [main.py:798]
{rank 0/64} MD step = 285500 step time: 00:00:00.165306 Performance: 68.892 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-08 14:10:37,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285500 57100 159.69 -86.193 17502 -17588 -17588 -0.00080005 -0.00072385 0.00043812 5.1415e+05 2024-05-08 14:10:53,152 INFO [main.py:798]
{rank 0/64} MD step = 285600 step time: 00:00:00.165151 Performance: 68.896 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-08 14:10:58,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285600 57120 158.44 -330.84 17366 -17697 -17697 -0.00064766 -0.0003524 0.00058099 5.1432e+05 2024-05-08 14:11:14,517 INFO [main.py:798]
{rank 0/64} MD step = 285700 step time: 00:00:00.168946 Performance: 68.899 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-08 14:11:21,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285700 57140 160.64 -206.57 17606 -17813 -17813 -0.00057146 -0.00081433 0.00056194 5.1444e+05 2024-05-08 14:11:38,043 INFO [main.py:798]
{rank 0/64} MD step = 285800 step time: 00:00:00.160832 Performance: 68.901 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-08 14:11:51,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285800 57160 160.78 -265.58 17621 -17887 -17887 -0.0010477 -0.00076195 0.00066194 5.146e+05 2024-05-08 14:12:06,810 INFO [main.py:798]
{rank 0/64} MD step = 285900 step time: 00:00:00.164921 Performance: 68.897 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-08 14:12:14,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285900 57180 160.46 -236.41 17587 -17823 -17823 -0.00080005 -0.00095243 0.00055241 5.1487e+05 2024-05-08 14:12:29,936 INFO [main.py:798]
{rank 0/64} MD step = 286000 step time: 00:00:00.172498 Performance: 68.899 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-08 14:12:37,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286000 57200 159.38 -456.94 17468 -17925 -17925 -0.00060956 -0.00045717 0.00034288 5.15e+05 2024-05-08 14:12:53,743 INFO [main.py:798]
{rank 0/64} MD step = 286100 step time: 00:00:00.168461 Performance: 68.900 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-08 14:13:01,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286100 57220 158.98 -148.87 17424 -17573 -17573 -0.00053336 -0.00060956 0.00076195 5.1522e+05 2024-05-08 14:13:17,731 INFO [main.py:798]
{rank 0/64} MD step = 286200 step time: 00:00:00.171003 Performance: 68.901 ns/day 0.348 hours/ns 3.987 steps/s 2024-05-08 14:13:23,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286200 57240 159.78 -148.66 17513 -17661 -17661 -0.00060956 -0.00068575 0.00050003 5.154e+05 2024-05-08 14:13:39,210 INFO [main.py:798]
{rank 0/64} MD step = 286300 step time: 00:00:00.163548 Performance: 68.905 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:13:47,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286300 57260 157.61 -527.32 17275 -17802 -17802 -0.00069052 -0.00079052 0.00049527 5.1555e+05 2024-05-08 14:14:03,185 INFO [main.py:798]
{rank 0/64} MD step = 286400 step time: 00:00:00.170059 Performance: 68.906 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:14:08,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286400 57280 159.19 -422.95 17447 -17870 -17870 -0.00059051 -0.00068575 0.000781 5.1571e+05 2024-05-08 14:14:25,009 INFO [main.py:798]
{rank 0/64} MD step = 286500 step time: 00:00:00.164655 Performance: 68.909 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:14:33,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286500 57300 158.95 -317.79 17421 -17739 -17739 -0.0005286 -0.00045717 0.0006667 5.159e+05 2024-05-08 14:14:48,268 INFO [main.py:798]
{rank 0/64} MD step = 286600 step time: 00:00:00.162652 Performance: 68.911 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:14:57,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286600 57320 158.39 -358.51 17359 -17718 -17718 -0.00038097 -0.00068575 0.00053336 5.161e+05 2024-05-08 14:15:13,571 INFO [main.py:798]
{rank 0/64} MD step = 286700 step time: 00:00:00.165926 Performance: 68.911 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:15:19,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286700 57340 158.99 -220.81 17425 -17646 -17646 -0.00083814 -0.00032383 0.00045717 5.1627e+05 2024-05-08 14:15:35,454 INFO [main.py:798]
{rank 0/64} MD step = 286800 step time: 00:00:00.163634 Performance: 68.914 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:15:43,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286800 57360 159.23 -651.65 17452 -18103 -18103 -0.00053336 -0.00022858 0.00036193 5.1641e+05 2024-05-08 14:15:58,913 INFO [main.py:798]
{rank 0/64} MD step = 286900 step time: 00:00:00.155641 Performance: 68.915 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:16:06,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 286900 57380 158.9 -301.37 17416 -17718 -17718 -0.00080005 -0.00017144 0.00087624 5.1669e+05 2024-05-08 14:16:23,338 INFO [main.py:798]
{rank 0/64} MD step = 287000 step time: 00:00:00.158931 Performance: 68.916 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:16:33,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287000 57400 158 -515.79 17317 -17833 -17833 -0.00076671 -0.00064766 0.00059051 5.1688e+05 2024-05-08 14:16:49,468 INFO [main.py:798]
{rank 0/64} MD step = 287100 step time: 00:00:00.166892 Performance: 68.915 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:16:56,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287100 57420 160.6 -165.26 17602 -17767 -17767 -0.00072385 -0.00061908 0.00015239 5.1706e+05 2024-05-08 14:17:12,863 INFO [main.py:798]
{rank 0/64} MD step = 287200 step time: 00:00:00.155250 Performance: 68.916 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:17:27,384 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287200 57440 160.49 -29.243 17590 -17619 -17619 -0.00060956 -0.00043812 0.00022858 5.1732e+05 2024-05-08 14:17:44,320 INFO [main.py:798]
{rank 0/64} MD step = 287300 step time: 00:00:00.159009 Performance: 68.910 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:17:50,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287300 57460 159.66 -154.99 17499 -17654 -17654 -0.00083814 -0.00045717 0.00041907 5.1749e+05 2024-05-08 14:18:06,999 INFO [main.py:798]
{rank 0/64} MD step = 287400 step time: 00:00:00.152607 Performance: 68.913 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:18:12,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287400 57480 163.04 332.59 17869 -17537 -17537 -0.00053336 -0.00036193 0.0007048 5.1763e+05 2024-05-08 14:18:29,041 INFO [main.py:798]
{rank 0/64} MD step = 287500 step time: 00:00:00.150700 Performance: 68.915 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:18:34,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287500 57500 158.93 -271.13 17419 -17690 -17690 -0.00064766 -7.6195e-05 0.00081909 5.1777e+05 2024-05-08 14:18:50,915 INFO [main.py:798]
{rank 0/64} MD step = 287600 step time: 00:00:00.158392 Performance: 68.919 ns/day 0.348 hours/ns 3.988 steps/s 2024-05-08 14:18:56,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287600 57520 159.9 -339.54 17525 -17865 -17865 -0.00080005 -0.00080005 0.00085719 5.1792e+05 2024-05-08 14:19:12,787 INFO [main.py:798]
{rank 0/64} MD step = 287700 step time: 00:00:00.162693 Performance: 68.922 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-08 14:19:18,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287700 57540 159.88 -251.74 17523 -17775 -17775 -0.00095243 -0.00057146 0.00080005 5.181e+05 2024-05-08 14:19:34,375 INFO [main.py:798]
{rank 0/64} MD step = 287800 step time: 00:00:00.169186 Performance: 68.925 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-08 14:19:39,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287800 57560 156.41 -413.97 17142 -17556 -17556 -0.00068575 -0.00099053 0.0011048 5.1834e+05 2024-05-08 14:19:55,661 INFO [main.py:798]
{rank 0/64} MD step = 287900 step time: 00:00:00.170294 Performance: 68.929 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-08 14:20:00,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 287900 57580 159.51 -177.39 17482 -17660 -17660 -0.00011429 -0.000781 0.00063813 5.1853e+05 2024-05-08 14:20:17,088 INFO [main.py:798]
{rank 0/64} MD step = 288000 step time: 00:00:00.167908 Performance: 68.932 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-08 14:20:22,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288000 57600 160.46 -178.32 17587 -17765 -17765 -0.00045717 -0.00091434 0.00055241 5.1874e+05 2024-05-08 14:20:38,032 INFO [main.py:798]
{rank 0/64} MD step = 288100 step time: 00:00:00.160002 Performance: 68.936 ns/day 0.348 hours/ns 3.989 steps/s 2024-05-08 14:20:43,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288100 57620 160.42 -51.86 17582 -17634 -17634 -0.00080005 -0.00045717 0.00060956 5.1894e+05 2024-05-08 14:20:59,442 INFO [main.py:798]
{rank 0/64} MD step = 288200 step time: 00:00:00.162053 Performance: 68.939 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-08 14:21:05,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288200 57640 163.25 239.59 17892 -17653 -17653 -0.00091434 -0.00060956 0.00099053 5.1914e+05 2024-05-08 14:21:20,922 INFO [main.py:798]
{rank 0/64} MD step = 288300 step time: 00:00:00.158307 Performance: 68.943 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-08 14:21:29,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288300 57660 161.57 57.016 17708 -17651 -17651 -0.00064766 -0.00017144 0.00057146 5.1928e+05 2024-05-08 14:21:46,233 INFO [main.py:798]
{rank 0/64} MD step = 288400 step time: 00:00:00.192840 Performance: 68.943 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-08 14:21:51,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288400 57680 158.38 -424.52 17358 -17783 -17783 -0.00038097 -0.00064766 0.00043812 5.1945e+05 2024-05-08 14:22:07,293 INFO [main.py:798]
{rank 0/64} MD step = 288500 step time: 00:00:00.162631 Performance: 68.946 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-08 14:22:14,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288500 57700 159.05 -640.32 17432 -18073 -18073 -0.00083814 -0.00034288 0.00055241 5.1964e+05 2024-05-08 14:22:29,764 INFO [main.py:798]
{rank 0/64} MD step = 288600 step time: 00:00:00.158533 Performance: 68.949 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-08 14:22:35,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288600 57720 163.14 53.066 17880 -17827 -17827 -0.00065242 -0.00083814 0.00053336 5.1984e+05 2024-05-08 14:22:51,649 INFO [main.py:798]
{rank 0/64} MD step = 288700 step time: 00:00:00.160195 Performance: 68.952 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-08 14:22:58,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288700 57740 159.69 -221.35 17502 -17724 -17724 -0.00049527 -0.0006667 0.00022858 5.1999e+05 2024-05-08 14:23:14,220 INFO [main.py:798]
{rank 0/64} MD step = 288800 step time: 00:00:00.162866 Performance: 68.954 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-08 14:23:20,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288800 57760 158.83 -260.9 17408 -17668 -17668 -0.00088576 -0.00064766 0.000781 5.2019e+05 2024-05-08 14:23:35,847 INFO [main.py:798]
{rank 0/64} MD step = 288900 step time: 00:00:00.162618 Performance: 68.958 ns/day 0.348 hours/ns 3.991 steps/s 2024-05-08 14:23:47,334 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288900 57780 159.62 -204.17 17494 -17698 -17698 -0.00050479 -0.00099053 0.00055241 5.2036e+05 2024-05-08 14:24:02,887 INFO [main.py:798]
{rank 0/64} MD step = 289000 step time: 00:00:00.162632 Performance: 68.956 ns/day 0.348 hours/ns 3.990 steps/s 2024-05-08 14:24:10,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289000 57800 160.23 -41.739 17561 -17603 -17603 -0.000781 -0.00069052 0.00072385 5.2052e+05 2024-05-08 14:24:26,923 INFO [main.py:798]
{rank 0/64} MD step = 289100 step time: 00:00:00.158424 Performance: 68.957 ns/day 0.348 hours/ns 3.991 steps/s 2024-05-08 14:24:31,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289100 57820 157.75 -484.1 17289 -17774 -17774 -0.00038097 -0.00045717 0.00080005 5.2067e+05 2024-05-08 14:24:48,055 INFO [main.py:798]
{rank 0/64} MD step = 289200 step time: 00:00:00.162365 Performance: 68.960 ns/day 0.348 hours/ns 3.991 steps/s 2024-05-08 14:24:53,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289200 57840 160.15 -150.26 17552 -17703 -17703 -0.00045717 -0.00043812 0.00064766 5.2087e+05 2024-05-08 14:25:09,684 INFO [main.py:798]
{rank 0/64} MD step = 289300 step time: 00:00:00.172197 Performance: 68.964 ns/day 0.348 hours/ns 3.991 steps/s 2024-05-08 14:25:13,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289300 57860 159.46 -357.34 17477 -17834 -17834 -0.00076195 -0.00055241 0.00060956 5.2107e+05 2024-05-08 14:25:30,455 INFO [main.py:798]
{rank 0/64} MD step = 289400 step time: 00:00:00.162323 Performance: 68.968 ns/day 0.348 hours/ns 3.991 steps/s 2024-05-08 14:25:34,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289400 57880 157.33 -542.71 17244 -17787 -17787 -0.00053336 -0.00076195 0.00034288 5.2123e+05 2024-05-08 14:25:51,135 INFO [main.py:798]
{rank 0/64} MD step = 289500 step time: 00:00:00.160538 Performance: 68.972 ns/day 0.348 hours/ns 3.991 steps/s 2024-05-08 14:25:57,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289500 57900 159.58 -101.14 17490 -17591 -17591 -0.0007048 -0.00090481 0.000781 5.2143e+05 2024-05-08 14:26:15,479 INFO [main.py:798]
{rank 0/64} MD step = 289600 step time: 00:00:00.163653 Performance: 68.973 ns/day 0.348 hours/ns 3.991 steps/s 2024-05-08 14:26:21,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289600 57920 163.71 282.36 17943 -17661 -17661 -0.00049527 -0.00081909 0.0006667 5.2164e+05 2024-05-08 14:26:37,604 INFO [main.py:798]
{rank 0/64} MD step = 289700 step time: 00:00:00.157040 Performance: 68.975 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-08 14:26:41,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289700 57940 158.8 -306.83 17405 -17712 -17712 -0.00060003 -0.00041907 0.00049527 5.2181e+05 2024-05-08 14:27:00,143 INFO [main.py:798]
{rank 0/64} MD step = 289800 step time: 00:00:00.155424 Performance: 68.978 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-08 14:27:05,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289800 57960 158.84 -478.91 17409 -17888 -17888 -0.00059051 -0.00076195 0.00032383 5.2196e+05 2024-05-08 14:27:21,410 INFO [main.py:798]
{rank 0/64} MD step = 289900 step time: 00:00:00.157242 Performance: 68.981 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-08 14:27:27,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289900 57980 159.08 -279.9 17435 -17715 -17715 -0.00057146 -0.00057146 0.00061908 5.2215e+05 2024-05-08 14:27:42,976 INFO [main.py:798]
{rank 0/64} MD step = 290000 step time: 00:00:00.156968 Performance: 68.985 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-08 14:27:48,528 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290000 58000 158.04 -368.47 17321 -17689 -17689 -0.00056194 -0.00087624 0.00072385 5.2234e+05 2024-05-08 14:28:04,682 INFO [main.py:798]
{rank 0/64} MD step = 290100 step time: 00:00:00.157182 Performance: 68.988 ns/day 0.348 hours/ns 3.992 steps/s 2024-05-08 14:28:10,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290100 58020 162.7 169.81 17832 -17662 -17662 -0.00072385 -0.00053336 0.00051431 5.2249e+05 2024-05-08 14:28:26,892 INFO [main.py:798]
{rank 0/64} MD step = 290200 step time: 00:00:00.159960 Performance: 68.991 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-08 14:28:32,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290200 58040 160.78 -97.938 17621 -17719 -17719 -0.00080005 -0.00040002 0.00096196 5.2268e+05 2024-05-08 14:28:47,741 INFO [main.py:798]
{rank 0/64} MD step = 290300 step time: 00:00:00.159503 Performance: 68.995 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-08 14:28:53,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290300 58060 159.06 -433.54 17434 -17867 -17867 -0.00053336 -0.00051431 0.00096196 5.2287e+05 2024-05-08 14:29:09,549 INFO [main.py:798]
{rank 0/64} MD step = 290400 step time: 00:00:00.156974 Performance: 68.998 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-08 14:29:15,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290400 58080 160.14 -187.9 17551 -17739 -17739 -0.00098101 -0.00053336 0.00083814 5.2306e+05 2024-05-08 14:29:31,759 INFO [main.py:798]
{rank 0/64} MD step = 290500 step time: 00:00:00.159663 Performance: 69.000 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-08 14:29:37,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290500 58100 160.45 -125.16 17586 -17711 -17711 -0.00058099 -0.00034288 0.0007048 5.2321e+05 2024-05-08 14:29:53,743 INFO [main.py:798]
{rank 0/64} MD step = 290600 step time: 00:00:00.158957 Performance: 69.003 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-08 14:29:58,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290600 58120 161.04 49.561 17650 -17600 -17600 -0.00053336 -0.00064766 0.00062861 5.2343e+05 2024-05-08 14:30:14,389 INFO [main.py:798]
{rank 0/64} MD step = 290700 step time: 00:00:00.163884 Performance: 69.007 ns/day 0.348 hours/ns 3.993 steps/s 2024-05-08 14:30:20,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290700 58140 158.67 -253.8 17391 -17644 -17644 -0.00072385 -0.00032383 0.00041907 5.236e+05 2024-05-08 14:30:35,934 INFO [main.py:798]
{rank 0/64} MD step = 290800 step time: 00:00:00.157916 Performance: 69.011 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-08 14:30:41,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290800 58160 160.65 -135.18 17608 -17743 -17743 -0.00064766 -0.00076195 0.00053336 5.2376e+05 2024-05-08 14:30:57,048 INFO [main.py:798]
{rank 0/64} MD step = 290900 step time: 00:00:00.151273 Performance: 69.014 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-08 14:31:02,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290900 58180 159.55 -102.55 17486 -17589 -17589 -0.00038097 -0.00076195 0.00022858 5.2392e+05 2024-05-08 14:31:18,522 INFO [main.py:798]
{rank 0/64} MD step = 291000 step time: 00:00:00.154405 Performance: 69.018 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-08 14:31:26,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291000 58200 160.81 -168.67 17625 -17794 -17794 -0.00083814 -0.00057146 0.00053336 5.2408e+05 2024-05-08 14:31:43,920 INFO [main.py:798]
{rank 0/64} MD step = 291100 step time: 00:00:00.157635 Performance: 69.017 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-08 14:31:50,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291100 58220 158.5 -404.12 17372 -17776 -17776 -0.0006667 -0.00057146 0.00091434 5.2426e+05 2024-05-08 14:32:06,390 INFO [main.py:798]
{rank 0/64} MD step = 291200 step time: 00:00:00.161336 Performance: 69.020 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-08 14:32:10,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291200 58240 161.57 -182.2 17708 -17890 -17890 -0.00055241 -0.00056194 0.00064766 5.2439e+05 2024-05-08 14:32:28,034 INFO [main.py:798]
{rank 0/64} MD step = 291300 step time: 00:00:00.153245 Performance: 69.023 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-08 14:32:34,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291300 58260 159.11 45.689 17439 -17393 -17393 -0.00068575 -0.0007048 0.0010096 5.2459e+05 2024-05-08 14:32:51,545 INFO [main.py:798]
{rank 0/64} MD step = 291400 step time: 00:00:00.158043 Performance: 69.024 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-08 14:32:56,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291400 58280 158.12 -304.22 17330 -17634 -17634 -0.00040002 -0.00053813 0.00091434 5.2476e+05 2024-05-08 14:33:12,671 INFO [main.py:798]
{rank 0/64} MD step = 291500 step time: 00:00:00.158654 Performance: 69.028 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:33:19,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291500 58300 160.63 -37.407 17605 -17643 -17643 -0.00048098 -0.00043812 0.00049527 5.2492e+05 2024-05-08 14:33:35,583 INFO [main.py:798]
{rank 0/64} MD step = 291600 step time: 00:00:00.157734 Performance: 69.030 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:33:40,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291600 58320 159.52 -223.08 17483 -17706 -17706 -0.00057146 -0.00068575 0.00038097 5.2509e+05 2024-05-08 14:33:56,829 INFO [main.py:798]
{rank 0/64} MD step = 291700 step time: 00:00:00.164128 Performance: 69.034 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:34:04,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291700 58340 158.29 -138.42 17349 -17488 -17488 -0.00091434 -0.00041907 0.00055241 5.2524e+05 2024-05-08 14:34:20,315 INFO [main.py:798]
{rank 0/64} MD step = 291800 step time: 00:00:00.173835 Performance: 69.035 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:34:28,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291800 58360 160.27 -105.06 17565 -17670 -17670 -0.00076195 -0.00099053 0.00076195 5.254e+05 2024-05-08 14:34:45,388 INFO [main.py:798]
{rank 0/64} MD step = 291900 step time: 00:00:00.156044 Performance: 69.035 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:34:52,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291900 58380 161.34 115.09 17683 -17567 -17567 -0.00080005 -0.00030478 0.00054289 5.2559e+05 2024-05-08 14:35:08,046 INFO [main.py:798]
{rank 0/64} MD step = 292000 step time: 00:00:00.154779 Performance: 69.037 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:35:14,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292000 58400 162.51 82.502 17811 -17728 -17728 -0.00045717 -0.00064766 0.00097148 5.2576e+05 2024-05-08 14:35:29,985 INFO [main.py:798]
{rank 0/64} MD step = 292100 step time: 00:00:00.156739 Performance: 69.040 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:35:38,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292100 58420 159.95 -108.7 17531 -17640 -17640 -0.0007048 -0.00064766 0.00011429 5.2599e+05 2024-05-08 14:35:53,741 INFO [main.py:798]
{rank 0/64} MD step = 292200 step time: 00:00:00.162125 Performance: 69.042 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:36:02,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292200 58440 162.44 290.13 17803 -17513 -17513 -0.00064766 -0.00047622 0.00085719 5.262e+05 2024-05-08 14:36:19,316 INFO [main.py:798]
{rank 0/64} MD step = 292300 step time: 00:00:00.169368 Performance: 69.041 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:36:25,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292300 58460 160.48 -123.12 17589 -17712 -17712 -0.00060956 -0.00091434 0.00076195 5.2637e+05 2024-05-08 14:36:42,135 INFO [main.py:798]
{rank 0/64} MD step = 292400 step time: 00:00:00.162613 Performance: 69.043 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:36:48,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292400 58480 159.93 -119.31 17529 -17648 -17648 -0.00072385 -0.00045717 0.00041907 5.2654e+05 2024-05-08 14:37:05,981 INFO [main.py:798]
{rank 0/64} MD step = 292500 step time: 00:00:00.157522 Performance: 69.044 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:37:12,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292500 58500 157.62 -509.18 17275 -17784 -17784 -0.00089529 -0.00085719 0.0007048 5.2674e+05 2024-05-08 14:37:28,720 INFO [main.py:798]
{rank 0/64} MD step = 292600 step time: 00:00:00.158956 Performance: 69.046 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:37:36,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292600 58520 158.48 -424.53 17370 -17794 -17794 -0.00064766 -0.00099053 0.00068575 5.2692e+05 2024-05-08 14:37:52,486 INFO [main.py:798]
{rank 0/64} MD step = 292700 step time: 00:00:00.161593 Performance: 69.048 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:38:05,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292700 58540 159.95 -155.08 17531 -17686 -17686 -0.00046669 -0.00081909 0.000781 5.2706e+05 2024-05-08 14:38:21,486 INFO [main.py:798]
{rank 0/64} MD step = 292800 step time: 00:00:00.155198 Performance: 69.044 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:38:27,355 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292800 58560 158.38 -417.34 17358 -17776 -17776 -0.00089529 -0.00088576 0.00049527 5.272e+05 2024-05-08 14:38:43,669 INFO [main.py:798]
{rank 0/64} MD step = 292900 step time: 00:00:00.148226 Performance: 69.047 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:38:53,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292900 58580 158.52 -438.25 17374 -17812 -17812 -0.00068575 -0.00045717 0.000781 5.2736e+05 2024-05-08 14:39:09,503 INFO [main.py:798]
{rank 0/64} MD step = 293000 step time: 00:00:00.158318 Performance: 69.046 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:39:15,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293000 58600 160.68 -222.37 17610 -17833 -17833 -0.00082862 -0.00047622 0.00091434 5.2754e+05 2024-05-08 14:39:31,583 INFO [main.py:798]
{rank 0/64} MD step = 293100 step time: 00:00:00.149348 Performance: 69.049 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:39:38,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293100 58620 160.34 -214.73 17573 -17788 -17788 -0.00083814 -0.00093339 0.00052384 5.2765e+05 2024-05-08 14:39:54,402 INFO [main.py:798]
{rank 0/64} MD step = 293200 step time: 00:00:00.138524 Performance: 69.051 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:40:00,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293200 58640 162 -71.473 17755 -17827 -17827 -0.00068575 -0.00041907 0.00068575 5.2784e+05 2024-05-08 14:40:17,578 INFO [main.py:798]
{rank 0/64} MD step = 293300 step time: 00:00:00.154945 Performance: 69.052 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:40:28,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293300 58660 161.21 10.774 17669 -17658 -17658 -0.00095243 -0.00057146 0.00036193 5.2801e+05 2024-05-08 14:40:44,163 INFO [main.py:798]
{rank 0/64} MD step = 293400 step time: 00:00:00.163498 Performance: 69.051 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:40:52,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293400 58680 161.63 -305.14 17715 -18020 -18020 -0.00060956 -0.00049527 0.00063813 5.2815e+05 2024-05-08 14:41:08,198 INFO [main.py:798]
{rank 0/64} MD step = 293500 step time: 00:00:00.164165 Performance: 69.052 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:41:17,633 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293500 58700 162.96 148.82 17861 -17712 -17712 -0.00076195 -0.0006667 0.00057146 5.2837e+05 2024-05-08 14:41:33,433 INFO [main.py:798]
{rank 0/64} MD step = 293600 step time: 00:00:00.161663 Performance: 69.052 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:41:40,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293600 58720 160.29 -48.125 17568 -17616 -17616 -0.00046193 -0.00037145 0.00060956 5.2853e+05 2024-05-08 14:41:56,965 INFO [main.py:798]
{rank 0/64} MD step = 293700 step time: 00:00:00.162515 Performance: 69.053 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:42:03,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293700 58740 160.05 -266.11 17542 -17808 -17808 -0.00064766 -0.00087624 0.00045717 5.2871e+05 2024-05-08 14:42:19,200 INFO [main.py:798]
{rank 0/64} MD step = 293800 step time: 00:00:00.160332 Performance: 69.056 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:42:24,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293800 58760 161.84 9.8372 17738 -17728 -17728 -0.00034288 -0.00038097 0.00045717 5.2887e+05 2024-05-08 14:42:40,214 INFO [main.py:798]
{rank 0/64} MD step = 293900 step time: 00:00:00.154396 Performance: 69.059 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:42:47,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293900 58780 160.77 -418.24 17620 -18038 -18038 -0.00072385 -0.00076195 0.00022858 5.29e+05 2024-05-08 14:43:02,881 INFO [main.py:798]
{rank 0/64} MD step = 294000 step time: 00:00:00.149347 Performance: 69.062 ns/day 0.348 hours/ns 3.997 steps/s 2024-05-08 14:43:11,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294000 58800 158.98 -315.01 17424 -17739 -17739 -0.00049527 -0.00050479 0.00043812 5.292e+05 2024-05-08 14:43:27,030 INFO [main.py:798]
{rank 0/64} MD step = 294100 step time: 00:00:00.156281 Performance: 69.062 ns/day 0.348 hours/ns 3.997 steps/s 2024-05-08 14:43:35,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294100 58820 158.15 -366.06 17334 -17700 -17700 -0.00076195 -0.00041907 0.00045717 5.2941e+05 2024-05-08 14:43:51,370 INFO [main.py:798]
{rank 0/64} MD step = 294200 step time: 00:00:00.138184 Performance: 69.063 ns/day 0.348 hours/ns 3.997 steps/s 2024-05-08 14:44:47,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294200 58840 161.09 -86.59 17655 -17742 -17742 -0.00083814 -0.00060003 0.00060956 5.2956e+05 2024-05-08 14:45:03,488 INFO [main.py:798]
{rank 0/64} MD step = 294300 step time: 00:00:00.145503 Performance: 69.019 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-08 14:45:11,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294300 58860 161.48 2.0546 17698 -17696 -17696 -0.00062861 -0.00019049 0.00041907 5.2979e+05 2024-05-08 14:45:27,612 INFO [main.py:798]
{rank 0/64} MD step = 294400 step time: 00:00:00.143166 Performance: 69.020 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-08 14:45:32,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294400 58880 159.27 -203.57 17456 -17660 -17660 -0.00060956 -0.00067623 0.00068575 5.2995e+05 2024-05-08 14:45:49,701 INFO [main.py:798]
{rank 0/64} MD step = 294500 step time: 00:00:00.141782 Performance: 69.023 ns/day 0.348 hours/ns 3.994 steps/s 2024-05-08 14:45:55,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294500 58900 158.74 -276.66 17398 -17674 -17674 -0.00053336 -0.00058099 0.0003143 5.3011e+05 2024-05-08 14:46:11,910 INFO [main.py:798]
{rank 0/64} MD step = 294600 step time: 00:00:00.151264 Performance: 69.025 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:46:17,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294600 58920 160.05 -101.37 17542 -17643 -17643 -0.00033335 -0.00077147 0.00072385 5.3027e+05 2024-05-08 14:46:33,065 INFO [main.py:798]
{rank 0/64} MD step = 294700 step time: 00:00:00.149159 Performance: 69.029 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:46:38,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294700 58940 159.06 -212.63 17433 -17646 -17646 -0.00083814 -0.00051431 0.00095243 5.3045e+05 2024-05-08 14:46:56,413 INFO [main.py:798]
{rank 0/64} MD step = 294800 step time: 00:00:00.157718 Performance: 69.030 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:47:03,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294800 58960 159.72 -126.65 17506 -17633 -17633 -0.00083814 -0.00068575 0.00041907 5.3062e+05 2024-05-08 14:47:19,976 INFO [main.py:798]
{rank 0/64} MD step = 294900 step time: 00:00:00.139300 Performance: 69.032 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:47:27,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 294900 58980 160.12 18.539 17549 -17531 -17531 -0.0010667 -0.00060956 0.00081909 5.3078e+05 2024-05-08 14:47:43,447 INFO [main.py:798]
{rank 0/64} MD step = 295000 step time: 00:00:00.148196 Performance: 69.033 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:47:51,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295000 59000 161.11 113.74 17658 -17544 -17544 -0.00034288 -0.00041907 0.00041907 5.3092e+05 2024-05-08 14:48:08,654 INFO [main.py:798]
{rank 0/64} MD step = 295100 step time: 00:00:00.156746 Performance: 69.033 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:48:14,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295100 59020 158.19 -471.38 17338 -17809 -17809 -0.00095243 -0.00057146 0.00064766 5.3114e+05 2024-05-08 14:48:29,820 INFO [main.py:798]
{rank 0/64} MD step = 295200 step time: 00:00:00.145760 Performance: 69.037 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:48:40,052 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295200 59040 160.53 -167.71 17594 -17762 -17762 -0.00057146 -0.00060956 0.00038097 5.3123e+05 2024-05-08 14:48:55,713 INFO [main.py:798]
{rank 0/64} MD step = 295300 step time: 00:00:00.146999 Performance: 69.036 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:49:03,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295300 59060 160.33 -177.39 17572 -17750 -17750 -0.00032383 -0.00080005 0.00093339 5.3142e+05 2024-05-08 14:49:19,756 INFO [main.py:798]
{rank 0/64} MD step = 295400 step time: 00:00:00.148471 Performance: 69.037 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:49:25,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295400 59080 158.72 -236.3 17396 -17633 -17633 -0.00028097 -0.00048574 0.00064766 5.3156e+05 2024-05-08 14:49:42,026 INFO [main.py:798]
{rank 0/64} MD step = 295500 step time: 00:00:00.161982 Performance: 69.039 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:49:49,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295500 59100 160.26 -157.07 17564 -17722 -17722 -0.00060956 -0.00057146 0.00057146 5.3168e+05 2024-05-08 14:50:05,891 INFO [main.py:798]
{rank 0/64} MD step = 295600 step time: 00:00:00.152129 Performance: 69.040 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:50:22,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295600 59120 159.23 -72.928 17452 -17525 -17525 -0.00095243 -0.00034288 0.00053336 5.319e+05 2024-05-08 14:50:37,874 INFO [main.py:798]
{rank 0/64} MD step = 295700 step time: 00:00:00.157151 Performance: 69.034 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:50:46,148 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295700 59140 160.18 -247.39 17555 -17803 -17803 -0.00053336 -0.00058575 0.00038097 5.3204e+05 2024-05-08 14:51:01,692 INFO [main.py:798]
{rank 0/64} MD step = 295800 step time: 00:00:00.153100 Performance: 69.035 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:51:14,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295800 59160 160.1 -211.73 17547 -17758 -17758 -0.00091434 -0.00060956 0.00076195 5.3227e+05 2024-05-08 14:51:30,856 INFO [main.py:798]
{rank 0/64} MD step = 295900 step time: 00:00:00.147850 Performance: 69.031 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:51:37,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295900 59180 159.23 -333.16 17452 -17785 -17785 -0.00053336 -0.00057146 0.00091434 5.3244e+05 2024-05-08 14:51:53,965 INFO [main.py:798]
{rank 0/64} MD step = 296000 step time: 00:00:00.151062 Performance: 69.033 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:52:03,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296000 59200 158.44 -276.31 17366 -17642 -17642 -0.00087624 -0.00038097 0.00064766 5.3265e+05 2024-05-08 14:52:19,170 INFO [main.py:798]
{rank 0/64} MD step = 296100 step time: 00:00:00.156572 Performance: 69.033 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:52:25,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296100 59220 157.37 -495.35 17248 -17744 -17744 -0.00076195 -0.00083814 0.00085719 5.3277e+05 2024-05-08 14:52:41,748 INFO [main.py:798]
{rank 0/64} MD step = 296200 step time: 00:00:00.161552 Performance: 69.035 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:52:48,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296200 59240 158.77 -322.13 17401 -17723 -17723 -0.00040002 -0.00051431 0.00032383 5.3296e+05 2024-05-08 14:53:06,020 INFO [main.py:798]
{rank 0/64} MD step = 296300 step time: 00:00:00.161398 Performance: 69.036 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:53:11,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296300 59260 160.11 52.832 17548 -17495 -17495 -7.6195e-05 -0.0010667 0.00068575 5.3318e+05 2024-05-08 14:53:28,006 INFO [main.py:798]
{rank 0/64} MD step = 296400 step time: 00:00:00.159421 Performance: 69.039 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:53:34,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296400 59280 159.92 -163.98 17528 -17692 -17692 -0.00072385 -0.00083814 0.00045717 5.3331e+05 2024-05-08 14:53:51,057 INFO [main.py:798]
{rank 0/64} MD step = 296500 step time: 00:00:00.160555 Performance: 69.041 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:53:57,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296500 59300 159.98 -214.08 17535 -17749 -17749 -0.00057146 -0.00046669 5.7146e-05 5.3352e+05 2024-05-08 14:54:13,100 INFO [main.py:798]
{rank 0/64} MD step = 296600 step time: 00:00:00.157922 Performance: 69.043 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:54:19,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296600 59320 158.4 -325.07 17361 -17686 -17686 -0.00057146 -0.00081909 0.00060003 5.3365e+05 2024-05-08 14:54:36,045 INFO [main.py:798]
{rank 0/64} MD step = 296700 step time: 00:00:00.164263 Performance: 69.045 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:54:43,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296700 59340 159.44 -327.65 17474 -17802 -17802 -0.00067147 -0.00082862 0.00049527 5.3382e+05 2024-05-08 14:54:59,032 INFO [main.py:798]
{rank 0/64} MD step = 296800 step time: 00:00:00.163332 Performance: 69.047 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:55:13,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296800 59360 160.98 -104.78 17644 -17748 -17748 -0.00053336 -0.00053336 0.00068575 5.3401e+05 2024-05-08 14:55:29,957 INFO [main.py:798]
{rank 0/64} MD step = 296900 step time: 00:00:00.157707 Performance: 69.042 ns/day 0.348 hours/ns 3.995 steps/s 2024-05-08 14:55:37,881 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296900 59380 160.53 52.43 17594 -17542 -17542 -0.00051431 -0.00053336 0.00060956 5.3416e+05 2024-05-08 14:55:53,924 INFO [main.py:798]
{rank 0/64} MD step = 297000 step time: 00:00:00.165560 Performance: 69.043 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:56:00,177 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297000 59400 164.89 470.88 18072 -17601 -17601 -0.00083814 -0.00081909 0.00059051 5.3433e+05 2024-05-08 14:56:15,401 INFO [main.py:798]
{rank 0/64} MD step = 297100 step time: 00:00:00.166435 Performance: 69.046 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:56:23,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297100 59420 158.56 -353.64 17378 -17732 -17732 -0.00087624 -0.00087624 0.00085719 5.345e+05 2024-05-08 14:56:38,559 INFO [main.py:798]
{rank 0/64} MD step = 297200 step time: 00:00:00.164246 Performance: 69.048 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:56:47,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297200 59440 157.8 -431.4 17295 -17727 -17727 -0.00036193 -0.00087624 0.00083814 5.3466e+05 2024-05-08 14:57:03,127 INFO [main.py:798]
{rank 0/64} MD step = 297300 step time: 00:00:00.153572 Performance: 69.048 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:57:09,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297300 59460 163.55 342.51 17926 -17583 -17583 -0.00072385 -0.00055241 0.00022858 5.3486e+05 2024-05-08 14:57:25,702 INFO [main.py:798]
{rank 0/64} MD step = 297400 step time: 00:00:00.164649 Performance: 69.050 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:57:38,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297400 59480 159.87 -142.08 17522 -17664 -17664 -0.00053336 -0.00068575 0.00062861 5.3498e+05 2024-05-08 14:57:54,172 INFO [main.py:798]
{rank 0/64} MD step = 297500 step time: 00:00:00.168180 Performance: 69.047 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:58:00,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297500 59500 161.11 -197.11 17658 -17855 -17855 -0.00030478 -0.00067623 0.00032383 5.3517e+05 2024-05-08 14:58:16,518 INFO [main.py:798]
{rank 0/64} MD step = 297600 step time: 00:00:00.160337 Performance: 69.050 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:58:24,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297600 59520 160.09 -261.95 17546 -17808 -17808 -0.00060956 -0.00095243 0.00041907 5.354e+05 2024-05-08 14:58:40,059 INFO [main.py:798]
{rank 0/64} MD step = 297700 step time: 00:00:00.157219 Performance: 69.051 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:58:47,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297700 59540 157.08 -674.25 17216 -17890 -17890 -0.00060003 -0.0007048 0.00064766 5.356e+05 2024-05-08 14:59:03,060 INFO [main.py:798]
{rank 0/64} MD step = 297800 step time: 00:00:00.167366 Performance: 69.053 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:59:09,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297800 59560 159.72 -228.67 17506 -17734 -17734 -0.00064766 -0.00051431 0.00099053 5.3581e+05 2024-05-08 14:59:24,747 INFO [main.py:798]
{rank 0/64} MD step = 297900 step time: 00:00:00.162743 Performance: 69.056 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:59:32,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297900 59580 158.33 -359.69 17353 -17712 -17712 -0.00080005 -0.00076195 0.00034288 5.3598e+05 2024-05-08 14:59:48,118 INFO [main.py:798]
{rank 0/64} MD step = 298000 step time: 00:00:00.162863 Performance: 69.058 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 14:59:56,530 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298000 59600 161.62 20.464 17713 -17693 -17693 -0.0012572 -0.00026668 0.00038097 5.3617e+05 2024-05-08 15:00:12,485 INFO [main.py:798]
{rank 0/64} MD step = 298100 step time: 00:00:00.161629 Performance: 69.058 ns/day 0.348 hours/ns 3.996 steps/s 2024-05-08 15:00:18,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298100 59620 160.63 -197 17605 -17802 -17802 -0.00060956 -0.00049527 0.00045717 5.3634e+05 2024-05-08 15:00:34,736 INFO [main.py:798]
{rank 0/64} MD step = 298200 step time: 00:00:00.165609 Performance: 69.061 ns/day 0.348 hours/ns 3.997 steps/s 2024-05-08 15:00:39,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298200 59640 158.75 -427.29 17399 -17826 -17826 -0.00068575 -0.0007429 0.00049527 5.3655e+05 2024-05-08 15:00:54,946 INFO [main.py:798]
{rank 0/64} MD step = 298300 step time: 00:00:00.157118 Performance: 69.065 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-08 15:01:01,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298300 59660 159.81 -359.55 17515 -17875 -17875 -0.00041907 -0.00072385 0.00091434 5.3677e+05 2024-05-08 15:01:16,747 INFO [main.py:798]
{rank 0/64} MD step = 298400 step time: 00:00:00.160616 Performance: 69.068 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-08 15:01:23,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298400 59680 160.46 -160.64 17587 -17747 -17747 -0.00062861 -0.00055241 0.00088576 5.3696e+05 2024-05-08 15:01:39,515 INFO [main.py:798]
{rank 0/64} MD step = 298500 step time: 00:00:00.156136 Performance: 69.070 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-08 15:01:48,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298500 59700 159.25 -486.16 17454 -17941 -17941 -0.00095243 -0.00055241 0.00040002 5.3715e+05 2024-05-08 15:02:07,899 INFO [main.py:798]
{rank 0/64} MD step = 298600 step time: 00:00:00.163692 Performance: 69.067 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-08 15:02:16,344 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298600 59720 158.1 -344.96 17328 -17673 -17673 -0.00053336 -0.00060956 0.00072385 5.3732e+05 2024-05-08 15:02:31,788 INFO [main.py:798]
{rank 0/64} MD step = 298700 step time: 00:00:00.152885 Performance: 69.068 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-08 15:02:38,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298700 59740 158.68 -245.85 17392 -17638 -17638 -0.00091434 -0.00073337 0.00045717 5.375e+05 2024-05-08 15:02:54,666 INFO [main.py:798]
{rank 0/64} MD step = 298800 step time: 00:00:00.161813 Performance: 69.070 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-08 15:03:00,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298800 59760 160.55 -53.636 17597 -17650 -17650 -0.00060956 -0.00082862 0.00054289 5.3767e+05 2024-05-08 15:03:16,736 INFO [main.py:798]
{rank 0/64} MD step = 298900 step time: 00:00:00.152046 Performance: 69.073 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-08 15:03:21,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298900 59780 160.17 -160.83 17555 -17716 -17716 -0.00036193 -0.00053336 0.00081909 5.3784e+05 2024-05-08 15:03:37,755 INFO [main.py:798]
{rank 0/64} MD step = 299000 step time: 00:00:00.157258 Performance: 69.077 ns/day 0.347 hours/ns 3.997 steps/s 2024-05-08 15:03:44,256 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299000 59800 158.83 -108.94 17408 -17517 -17517 -0.00060956 -0.00049527 0.00022858 5.3808e+05 2024-05-08 15:03:59,983 INFO [main.py:798]
{rank 0/64} MD step = 299100 step time: 00:00:00.152151 Performance: 69.079 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-08 15:04:06,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299100 59820 159.53 -186.35 17484 -17671 -17671 -0.00064766 -0.00087624 0.00093339 5.3824e+05 2024-05-08 15:04:22,282 INFO [main.py:798]
{rank 0/64} MD step = 299200 step time: 00:00:00.156237 Performance: 69.082 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-08 15:04:28,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299200 59840 161.78 198.41 17731 -17533 -17533 -0.00049527 -0.00075242 0.00017144 5.384e+05 2024-05-08 15:04:44,132 INFO [main.py:798]
{rank 0/64} MD step = 299300 step time: 00:00:00.150590 Performance: 69.085 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-08 15:04:52,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299300 59860 159.1 -497.3 17438 -17935 -17935 -0.00091434 -0.0006667 0.00041907 5.3857e+05 2024-05-08 15:05:08,631 INFO [main.py:798]
{rank 0/64} MD step = 299400 step time: 00:00:00.153226 Performance: 69.085 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-08 15:05:15,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299400 59880 161.03 -0.20602 17649 -17649 -17649 -0.00075242 -0.00068575 0.00049527 5.3874e+05 2024-05-08 15:05:31,315 INFO [main.py:798]
{rank 0/64} MD step = 299500 step time: 00:00:00.157353 Performance: 69.087 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-08 15:05:41,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299500 59900 160.14 -88.929 17551 -17640 -17640 -0.00076195 -0.00045717 0.00022858 5.3891e+05 2024-05-08 15:05:57,130 INFO [main.py:798]
{rank 0/64} MD step = 299600 step time: 00:00:00.158193 Performance: 69.086 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-08 15:06:05,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299600 59920 160.44 -104.93 17584 -17689 -17689 -0.0006667 -0.00099053 0.00080005 5.3909e+05 2024-05-08 15:06:25,479 INFO [main.py:798]
{rank 0/64} MD step = 299700 step time: 00:00:00.155510 Performance: 69.083 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-08 15:06:31,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299700 59940 159.8 -269.66 17515 -17784 -17784 -0.0006667 -0.00087624 0.00022858 5.3929e+05 2024-05-08 15:06:47,553 INFO [main.py:798]
{rank 0/64} MD step = 299800 step time: 00:00:00.156416 Performance: 69.086 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-08 15:06:52,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299800 59960 161.28 -30.695 17677 -17708 -17708 -0.00046669 -0.00069528 0.00047622 5.3946e+05 2024-05-08 15:07:08,679 INFO [main.py:798]
{rank 0/64} MD step = 299900 step time: 00:00:00.160186 Performance: 69.090 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-08 15:07:13,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 299900 59980 158.96 -424.09 17422 -17846 -17846 -0.00091434 -0.00059051 0.00083814 5.3962e+05 2024-05-08 15:07:30,345 INFO [main.py:798]
{rank 0/64} MD step = 300000 step time: 00:00:00.161500 Performance: 69.093 ns/day 0.347 hours/ns 3.998 steps/s 2024-05-08 15:07:36,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300000 60000 157.21 -521.99 17230 -17752 -17752 -0.00038097 -0.00099053 0.00040955 5.3974e+05 2024-05-08 15:07:53,012 INFO [main.py:798]
{rank 0/64} MD step = 300100 step time: 00:00:00.162712 Performance: 69.095 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-08 15:08:00,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300100 60020 162.34 -57.61 17793 -17851 -17851 -0.00097148 -0.000781 0.00047622 5.3998e+05 2024-05-08 15:08:15,830 INFO [main.py:798]
{rank 0/64} MD step = 300200 step time: 00:00:00.162005 Performance: 69.097 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-08 15:08:21,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300200 60040 158.99 -160.79 17426 -17587 -17587 -0.00076195 -0.00075242 0.00095243 5.4017e+05 2024-05-08 15:08:38,901 INFO [main.py:798]
{rank 0/64} MD step = 300300 step time: 00:00:00.161786 Performance: 69.099 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-08 15:08:46,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300300 60060 158.47 -306.39 17369 -17675 -17675 -0.00054289 -0.00089529 0.00060956 5.4035e+05 2024-05-08 15:09:01,880 INFO [main.py:798]
{rank 0/64} MD step = 300400 step time: 00:00:00.155856 Performance: 69.101 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-08 15:09:08,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300400 60080 158.11 -431.81 17330 -17761 -17761 -0.00093339 -0.00041907 0.00071433 5.4052e+05 2024-05-08 15:09:24,861 INFO [main.py:798]
{rank 0/64} MD step = 300500 step time: 00:00:00.158696 Performance: 69.102 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-08 15:09:30,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300500 60100 158.84 -159.68 17409 -17568 -17568 -0.00091434 -0.00091434 0.00094291 5.407e+05 2024-05-08 15:09:46,355 INFO [main.py:798]
{rank 0/64} MD step = 300600 step time: 00:00:00.205139 Performance: 69.106 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-08 15:09:56,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300600 60120 159.31 77.771 17461 -17383 -17383 -0.00060956 -0.00057146 0.00091434 5.4089e+05 2024-05-08 15:10:12,138 INFO [main.py:798]
{rank 0/64} MD step = 300700 step time: 00:00:00.158406 Performance: 69.105 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-08 15:10:19,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300700 60140 160.37 -162.13 17577 -17739 -17739 -0.00068575 -0.00091434 3.8097e-05 5.4105e+05 2024-05-08 15:10:34,935 INFO [main.py:798]
{rank 0/64} MD step = 300800 step time: 00:00:00.162084 Performance: 69.107 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-08 15:10:41,512 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300800 60160 160.85 -30.296 17630 -17660 -17660 -0.00062861 -0.00068575 0.00060956 5.4126e+05 2024-05-08 15:10:57,507 INFO [main.py:798]
{rank 0/64} MD step = 300900 step time: 00:00:00.164977 Performance: 69.109 ns/day 0.347 hours/ns 3.999 steps/s 2024-05-08 15:11:03,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300900 60180 161.35 -37.945 17684 -17722 -17722 -0.00030478 -0.00034288 0.00087624 5.415e+05 2024-05-08 15:11:19,452 INFO [main.py:798]
{rank 0/64} MD step = 301000 step time: 00:00:00.164727 Performance: 69.112 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-08 15:11:25,100 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301000 60200 160.17 -237.62 17555 -17792 -17792 -0.00083814 -0.000781 0.00045717 5.4165e+05 2024-05-08 15:11:41,171 INFO [main.py:798]
{rank 0/64} MD step = 301100 step time: 00:00:00.162591 Performance: 69.115 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-08 15:11:46,891 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301100 60220 159.1 -325.87 17437 -17763 -17763 -0.00068575 -0.00076195 0.00076195 5.4177e+05 2024-05-08 15:12:03,251 INFO [main.py:798]
{rank 0/64} MD step = 301200 step time: 00:00:00.166443 Performance: 69.118 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-08 15:12:09,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301200 60240 159.41 -16.667 17472 -17488 -17488 -0.00095243 -0.00034288 0.00060956 5.4197e+05 2024-05-08 15:12:25,357 INFO [main.py:798]
{rank 0/64} MD step = 301300 step time: 00:00:00.164202 Performance: 69.120 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-08 15:12:33,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301300 60260 159.64 -183.53 17496 -17680 -17680 -0.00047622 -0.00076195 0.00045717 5.4217e+05 2024-05-08 15:12:49,411 INFO [main.py:798]
{rank 0/64} MD step = 301400 step time: 00:00:00.160788 Performance: 69.121 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-08 15:12:54,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301400 60280 159.54 -280.74 17486 -17766 -17766 -0.00080005 -0.00049527 0.0007429 5.4231e+05 2024-05-08 15:13:10,724 INFO [main.py:798]
{rank 0/64} MD step = 301500 step time: 00:00:00.168984 Performance: 69.125 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-08 15:13:21,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301500 60300 159.99 -125.75 17535 -17661 -17661 -0.00045717 -0.00051431 0.00095243 5.4248e+05 2024-05-08 15:13:37,137 INFO [main.py:798]
{rank 0/64} MD step = 301600 step time: 00:00:00.165783 Performance: 69.123 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-08 15:13:42,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301600 60320 160.25 -176.14 17564 -17740 -17740 -0.00021906 -0.00053336 0.00076195 5.4264e+05 2024-05-08 15:13:58,362 INFO [main.py:798]
{rank 0/64} MD step = 301700 step time: 00:00:00.164876 Performance: 69.127 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-08 15:14:04,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301700 60340 159.79 -60.617 17513 -17574 -17574 -0.00080005 -0.00041907 0.00041907 5.4285e+05 2024-05-08 15:14:20,543 INFO [main.py:798]
{rank 0/64} MD step = 301800 step time: 00:00:00.160121 Performance: 69.129 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-08 15:14:30,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301800 60360 157.54 -483.35 17266 -17750 -17750 -0.00038097 -0.00060956 0.00058099 5.4303e+05 2024-05-08 15:14:46,747 INFO [main.py:798]
{rank 0/64} MD step = 301900 step time: 00:00:00.158783 Performance: 69.128 ns/day 0.347 hours/ns 4.000 steps/s 2024-05-08 15:14:52,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301900 60380 159.47 -267.15 17478 -17745 -17745 -0.00068575 -0.00097148 0.00075242 5.4324e+05 2024-05-08 15:15:08,773 INFO [main.py:798]
{rank 0/64} MD step = 302000 step time: 00:00:00.165418 Performance: 69.131 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-08 15:15:15,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302000 60400 159.02 -414.53 17429 -17843 -17843 -0.00084767 -0.00053336 0.00047622 5.4336e+05 2024-05-08 15:15:32,035 INFO [main.py:798]
{rank 0/64} MD step = 302100 step time: 00:00:00.170152 Performance: 69.133 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-08 15:15:38,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302100 60420 158.88 -386.6 17413 -17800 -17800 -0.00091434 -0.00047622 0.00045717 5.4355e+05 2024-05-08 15:15:53,884 INFO [main.py:798]
{rank 0/64} MD step = 302200 step time: 00:00:00.163804 Performance: 69.135 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-08 15:15:59,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302200 60440 159.54 -171.8 17486 -17657 -17657 -0.00057146 -0.000781 0.00045717 5.437e+05 2024-05-08 15:16:15,647 INFO [main.py:798]
{rank 0/64} MD step = 302300 step time: 00:00:00.160076 Performance: 69.138 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-08 15:16:21,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302300 60460 159.98 -241.27 17534 -17775 -17775 -0.00089529 -0.00051431 0.0006667 5.4389e+05 2024-05-08 15:16:37,447 INFO [main.py:798]
{rank 0/64} MD step = 302400 step time: 00:00:00.157881 Performance: 69.141 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-08 15:16:44,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302400 60480 158.88 -617.84 17413 -18031 -18031 -0.00050479 -0.00036193 0.00076195 5.4405e+05 2024-05-08 15:17:00,234 INFO [main.py:798]
{rank 0/64} MD step = 302500 step time: 00:00:00.161136 Performance: 69.143 ns/day 0.347 hours/ns 4.001 steps/s 2024-05-08 15:17:06,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302500 60500 160.12 -492.38 17550 -18042 -18042 -0.00060956 -0.0007048 0.00041907 5.4422e+05 2024-05-08 15:17:22,227 INFO [main.py:798]
{rank 0/64} MD step = 302600 step time: 00:00:00.161816 Performance: 69.146 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:17:28,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302600 60520 162.51 -93.942 17811 -17905 -17905 -0.00053336 -0.00089529 0.00085719 5.4438e+05 2024-05-08 15:17:46,061 INFO [main.py:798]
{rank 0/64} MD step = 302700 step time: 00:00:00.159904 Performance: 69.147 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:17:51,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302700 60540 158.54 -330.71 17377 -17707 -17707 -0.00087624 -0.00059051 0.00069528 5.4457e+05 2024-05-08 15:18:07,982 INFO [main.py:798]
{rank 0/64} MD step = 302800 step time: 00:00:00.166944 Performance: 69.150 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:18:14,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302800 60560 158.35 -520.65 17355 -17876 -17876 -0.00072385 -0.0007048 0.00083814 5.4471e+05 2024-05-08 15:18:30,221 INFO [main.py:798]
{rank 0/64} MD step = 302900 step time: 00:00:00.158764 Performance: 69.152 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:18:36,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302900 60580 161.58 27.472 17709 -17682 -17682 -0.00068575 -0.00068575 0.00076195 5.4495e+05 2024-05-08 15:18:52,717 INFO [main.py:798]
{rank 0/64} MD step = 303000 step time: 00:00:00.159480 Performance: 69.155 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:19:00,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303000 60600 159.81 -322.73 17515 -17838 -17838 -0.00053336 -0.00045717 0.00064766 5.4508e+05 2024-05-08 15:19:16,445 INFO [main.py:798]
{rank 0/64} MD step = 303100 step time: 00:00:00.170479 Performance: 69.156 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:19:21,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303100 60620 162.22 150.77 17780 -17629 -17629 -0.000781 -0.00038097 0.00049527 5.4531e+05 2024-05-08 15:19:38,302 INFO [main.py:798]
{rank 0/64} MD step = 303200 step time: 00:00:00.158157 Performance: 69.159 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:19:48,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303200 60640 159.92 -66.013 17528 -17594 -17594 -0.00057146 -0.00074766 0.00037145 5.4552e+05 2024-05-08 15:20:04,641 INFO [main.py:798]
{rank 0/64} MD step = 303300 step time: 00:00:00.151539 Performance: 69.157 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:20:10,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303300 60660 160.5 -188.29 17591 -17780 -17780 -0.00085719 -0.00079052 0.00068575 5.4572e+05 2024-05-08 15:20:26,901 INFO [main.py:798]
{rank 0/64} MD step = 303400 step time: 00:00:00.148447 Performance: 69.160 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:20:38,196 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303400 60680 160.26 -52.266 17564 -17617 -17617 -0.00062861 -0.00076195 0.00038097 5.4589e+05 2024-05-08 15:20:54,162 INFO [main.py:798]
{rank 0/64} MD step = 303500 step time: 00:00:00.151325 Performance: 69.158 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:21:00,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303500 60700 160.02 -138.71 17538 -17677 -17677 -0.00068575 -0.00049527 0.00040955 5.461e+05 2024-05-08 15:21:17,048 INFO [main.py:798]
{rank 0/64} MD step = 303600 step time: 00:00:00.151095 Performance: 69.160 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:21:22,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303600 60720 160.38 -121.94 17578 -17700 -17700 -0.00091434 -0.0010096 0.00041907 5.4625e+05 2024-05-08 15:21:39,202 INFO [main.py:798]
{rank 0/64} MD step = 303700 step time: 00:00:00.163472 Performance: 69.162 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:21:44,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303700 60740 160.42 -222.35 17582 -17804 -17804 -0.00065718 -0.00088576 0.00026668 5.465e+05 2024-05-08 15:22:00,486 INFO [main.py:798]
{rank 0/64} MD step = 303800 step time: 00:00:00.159482 Performance: 69.166 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-08 15:22:12,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303800 60760 159.64 -160.64 17496 -17657 -17657 -0.00022858 -0.0006667 0.00049527 5.4672e+05 2024-05-08 15:22:28,705 INFO [main.py:798]
{rank 0/64} MD step = 303900 step time: 00:00:00.150649 Performance: 69.163 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:22:41,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303900 60780 159.67 -123.56 17500 -17623 -17623 -0.00060956 -0.00036193 0.00028573 5.4686e+05 2024-05-08 15:22:57,268 INFO [main.py:798]
{rank 0/64} MD step = 304000 step time: 00:00:00.156694 Performance: 69.160 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:23:03,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304000 60800 162.29 128.43 17787 -17659 -17659 -0.00049527 -0.0004905 0.00068575 5.4703e+05 2024-05-08 15:23:18,947 INFO [main.py:798]
{rank 0/64} MD step = 304100 step time: 00:00:00.158819 Performance: 69.163 ns/day 0.347 hours/ns 4.002 steps/s 2024-05-08 15:23:24,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304100 60820 159.06 96.094 17433 -17337 -17337 -0.00053336 -0.00085719 0.00087624 5.472e+05 2024-05-08 15:23:40,064 INFO [main.py:798]
{rank 0/64} MD step = 304200 step time: 00:00:00.139922 Performance: 69.166 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-08 15:23:45,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304200 60840 161.04 23.717 17651 -17627 -17627 -0.00093339 -0.00040002 0.00045717 5.4734e+05 2024-05-08 15:24:01,628 INFO [main.py:798]
{rank 0/64} MD step = 304300 step time: 00:00:00.166111 Performance: 69.169 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-08 15:24:08,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304300 60860 160.56 -58.484 17597 -17656 -17656 -0.00062861 -0.00080005 0.00076195 5.4754e+05 2024-05-08 15:24:23,836 INFO [main.py:798]
{rank 0/64} MD step = 304400 step time: 00:00:00.166876 Performance: 69.172 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-08 15:24:36,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304400 60880 159.15 -309.71 17443 -17752 -17752 -0.0007048 -0.00049527 0.00067623 5.4775e+05 2024-05-08 15:24:52,093 INFO [main.py:798]
{rank 0/64} MD step = 304500 step time: 00:00:00.164468 Performance: 69.169 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-08 15:24:59,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304500 60900 158.67 -490.26 17391 -17881 -17881 -0.00071433 -0.00081909 0.00045717 5.4798e+05 2024-05-08 15:25:14,972 INFO [main.py:798]
{rank 0/64} MD step = 304600 step time: 00:00:00.164913 Performance: 69.171 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-08 15:25:22,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304600 60920 160.36 -51.696 17576 -17627 -17627 -0.0006667 -0.00071433 0.00053336 5.4816e+05 2024-05-08 15:25:38,622 INFO [main.py:798]
{rank 0/64} MD step = 304700 step time: 00:00:00.167184 Performance: 69.172 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-08 15:25:45,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304700 60940 161.88 -38.029 17743 -17781 -17781 -0.0007048 -0.00062861 0.00026668 5.4835e+05 2024-05-08 15:26:00,954 INFO [main.py:798]
{rank 0/64} MD step = 304800 step time: 00:00:00.165783 Performance: 69.174 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-08 15:26:07,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304800 60960 161.33 -63.943 17681 -17745 -17745 -0.00057146 -0.00076195 0.00034288 5.4855e+05 2024-05-08 15:26:22,901 INFO [main.py:798]
{rank 0/64} MD step = 304900 step time: 00:00:00.162708 Performance: 69.177 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-08 15:26:29,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304900 60980 159.42 -317.72 17473 -17790 -17790 -0.00053336 -0.00084767 0.00045717 5.4865e+05 2024-05-08 15:26:44,766 INFO [main.py:798]
{rank 0/64} MD step = 305000 step time: 00:00:00.157959 Performance: 69.180 ns/day 0.347 hours/ns 4.003 steps/s 2024-05-08 15:26:50,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305000 61000 160.54 -216.82 17595 -17812 -17812 -0.00064766 -0.00068575 0.00091434 5.4883e+05 2024-05-08 15:27:06,872 INFO [main.py:798]
{rank 0/64} MD step = 305100 step time: 00:00:00.161151 Performance: 69.182 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-08 15:27:12,975 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305100 61020 158.92 -175.34 17418 -17594 -17594 -0.00051431 -0.00045717 0.00057146 5.4901e+05 2024-05-08 15:27:28,963 INFO [main.py:798]
{rank 0/64} MD step = 305200 step time: 00:00:00.150919 Performance: 69.185 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-08 15:27:38,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305200 61040 156.16 -530.63 17115 -17646 -17646 -0.0007429 -0.00087624 0.0004286 5.4917e+05 2024-05-08 15:27:54,022 INFO [main.py:798]
{rank 0/64} MD step = 305300 step time: 00:00:00.162617 Performance: 69.185 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-08 15:27:59,273 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305300 61060 159.41 -176.53 17472 -17648 -17648 -0.00067623 -0.00079052 0.00098101 5.493e+05 2024-05-08 15:28:15,255 INFO [main.py:798]
{rank 0/64} MD step = 305400 step time: 00:00:00.162877 Performance: 69.188 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-08 15:28:21,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305400 61080 158.22 -298.1 17341 -17639 -17639 -0.00057146 -0.0006667 0.00072385 5.4949e+05 2024-05-08 15:28:37,309 INFO [main.py:798]
{rank 0/64} MD step = 305500 step time: 00:00:00.162895 Performance: 69.191 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-08 15:28:43,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305500 61100 161.22 58.514 17670 -17612 -17612 -0.0010286 -0.00091434 0.00051431 5.4974e+05 2024-05-08 15:28:59,540 INFO [main.py:798]
{rank 0/64} MD step = 305600 step time: 00:00:00.157895 Performance: 69.194 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-08 15:29:06,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305600 61120 159.09 -157.57 17437 -17594 -17594 -0.00068575 -0.00075242 0.00058099 5.4991e+05 2024-05-08 15:29:22,177 INFO [main.py:798]
{rank 0/64} MD step = 305700 step time: 00:00:00.158936 Performance: 69.196 ns/day 0.347 hours/ns 4.004 steps/s 2024-05-08 15:29:28,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305700 61140 160.61 -230.24 17603 -17833 -17833 -0.0007048 -0.00072385 0.00086672 5.5003e+05 2024-05-08 15:29:44,342 INFO [main.py:798]
{rank 0/64} MD step = 305800 step time: 00:00:00.166099 Performance: 69.198 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-08 15:29:53,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305800 61160 159.96 -213.74 17532 -17746 -17746 -0.00048574 -0.00067623 0.00076195 5.5026e+05 2024-05-08 15:30:09,091 INFO [main.py:798]
{rank 0/64} MD step = 305900 step time: 00:00:00.163529 Performance: 69.198 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-08 15:30:17,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305900 61180 160.62 -119.96 17605 -17725 -17725 -0.00041907 -0.0010096 0.000781 5.5041e+05 2024-05-08 15:30:33,649 INFO [main.py:798]
{rank 0/64} MD step = 306000 step time: 00:00:00.158144 Performance: 69.199 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-08 15:30:40,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306000 61200 157.59 -582.24 17272 -17854 -17854 -0.00060956 -0.00059051 0.00068575 5.5057e+05 2024-05-08 15:30:55,391 INFO [main.py:798]
{rank 0/64} MD step = 306100 step time: 00:00:00.162263 Performance: 69.202 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-08 15:31:01,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306100 61220 163.48 205.96 17918 -17712 -17712 -0.00034288 -0.0007429 0.00015239 5.5074e+05 2024-05-08 15:31:17,375 INFO [main.py:798]
{rank 0/64} MD step = 306200 step time: 00:00:00.163512 Performance: 69.204 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-08 15:31:23,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306200 61240 159.01 -325.34 17427 -17753 -17753 -0.00057146 -0.00081909 0.00087624 5.509e+05 2024-05-08 15:31:39,300 INFO [main.py:798]
{rank 0/64} MD step = 306300 step time: 00:00:00.163644 Performance: 69.207 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-08 15:31:49,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306300 61260 158.79 -184.75 17404 -17588 -17588 -0.00064766 -0.00068575 0.00065242 5.511e+05 2024-05-08 15:32:05,761 INFO [main.py:798]
{rank 0/64} MD step = 306400 step time: 00:00:00.159602 Performance: 69.206 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-08 15:32:10,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306400 61280 159.88 -282.11 17523 -17805 -17805 -0.00076195 -0.00068575 0.00085719 5.5124e+05 2024-05-08 15:32:27,820 INFO [main.py:798]
{rank 0/64} MD step = 306500 step time: 00:00:00.161293 Performance: 69.208 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-08 15:32:34,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306500 61300 158.31 -426.56 17351 -17777 -17777 -0.00062861 -0.00083814 -0.00015239 5.5141e+05 2024-05-08 15:32:50,685 INFO [main.py:798]
{rank 0/64} MD step = 306600 step time: 00:00:00.157589 Performance: 69.210 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-08 15:32:58,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306600 61320 161.76 72.583 17729 -17657 -17657 -0.00076195 -0.00089529 0.00060956 5.5162e+05 2024-05-08 15:33:14,473 INFO [main.py:798]
{rank 0/64} MD step = 306700 step time: 00:00:00.158551 Performance: 69.211 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-08 15:33:20,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306700 61340 161.95 8.564 17750 -17741 -17741 -0.00041907 -0.00029049 0.00034288 5.5178e+05 2024-05-08 15:33:36,736 INFO [main.py:798]
{rank 0/64} MD step = 306800 step time: 00:00:00.157849 Performance: 69.214 ns/day 0.347 hours/ns 4.005 steps/s 2024-05-08 15:33:43,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306800 61360 159.23 -446.5 17452 -17898 -17898 -0.00049527 -0.000781 0.00051431 5.5197e+05 2024-05-08 15:33:59,513 INFO [main.py:798]
{rank 0/64} MD step = 306900 step time: 00:00:00.157527 Performance: 69.216 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 15:34:06,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 306900 61380 161.14 -181.34 17662 -17843 -17843 -0.00083814 -0.00083814 0.00060956 5.5215e+05 2024-05-08 15:34:22,353 INFO [main.py:798]
{rank 0/64} MD step = 307000 step time: 00:00:00.157722 Performance: 69.218 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 15:34:28,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307000 61400 162.29 -42.554 17787 -17830 -17830 -0.00051431 -0.00080005 0.00026668 5.5236e+05 2024-05-08 15:34:44,539 INFO [main.py:798]
{rank 0/64} MD step = 307100 step time: 00:00:00.161677 Performance: 69.220 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 15:34:51,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307100 61420 161.43 -51.791 17693 -17745 -17745 -0.00062861 -0.00060956 0.00095243 5.5259e+05 2024-05-08 15:35:07,165 INFO [main.py:798]
{rank 0/64} MD step = 307200 step time: 00:00:00.165067 Performance: 69.222 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 15:35:12,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307200 61440 158.49 -360.51 17371 -17731 -17731 -0.00028573 -0.00045717 0.00041907 5.5277e+05 2024-05-08 15:35:28,106 INFO [main.py:798]
{rank 0/64} MD step = 307300 step time: 00:00:00.162011 Performance: 69.226 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 15:35:34,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307300 61460 163.69 51.812 17940 -17889 -17889 -0.00085719 -0.00067623 0.00045717 5.5297e+05 2024-05-08 15:35:50,641 INFO [main.py:798]
{rank 0/64} MD step = 307400 step time: 00:00:00.157107 Performance: 69.228 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 15:36:00,621 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307400 61480 159.92 -120.83 17527 -17648 -17648 -0.00060956 -0.00091434 0.00064766 5.5314e+05 2024-05-08 15:36:16,295 INFO [main.py:798]
{rank 0/64} MD step = 307500 step time: 00:00:00.189024 Performance: 69.228 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 15:36:27,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307500 61500 161.45 -40.273 17696 -17736 -17736 -0.00076195 -0.00068575 0.00017144 5.5333e+05 2024-05-08 15:36:42,288 INFO [main.py:798]
{rank 0/64} MD step = 307600 step time: 00:00:00.166424 Performance: 69.227 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 15:36:49,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307600 61520 160.43 -66.01 17583 -17649 -17649 -0.00080005 -0.00051431 0.00038097 5.5354e+05 2024-05-08 15:37:06,543 INFO [main.py:798]
{rank 0/64} MD step = 307700 step time: 00:00:00.166956 Performance: 69.227 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 15:37:12,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307700 61540 160.26 -156 17565 -17721 -17721 -0.00080005 -0.00049527 0.00098101 5.537e+05 2024-05-08 15:37:28,390 INFO [main.py:798]
{rank 0/64} MD step = 307800 step time: 00:00:00.165437 Performance: 69.230 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 15:37:37,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307800 61560 163.89 326.6 17963 -17636 -17636 -0.00059051 -0.00068575 0.00040002 5.5393e+05 2024-05-08 15:37:52,903 INFO [main.py:798]
{rank 0/64} MD step = 307900 step time: 00:00:00.159458 Performance: 69.230 ns/day 0.347 hours/ns 4.006 steps/s 2024-05-08 15:37:58,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307900 61580 159.15 -79.129 17443 -17522 -17522 -0.00083814 -0.00072385 0.00041907 5.5411e+05 2024-05-08 15:38:15,195 INFO [main.py:798]
{rank 0/64} MD step = 308000 step time: 00:00:00.139156 Performance: 69.233 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-08 15:38:21,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308000 61600 159.87 -263.88 17522 -17786 -17786 -0.00049527 -0.00045717 0.00049527 5.5431e+05 2024-05-08 15:38:37,462 INFO [main.py:798]
{rank 0/64} MD step = 308100 step time: 00:00:00.142162 Performance: 69.235 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-08 15:38:45,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308100 61620 160.76 81.135 17620 -17539 -17539 -0.00085719 -0.00065718 0.0006667 5.5446e+05 2024-05-08 15:39:01,366 INFO [main.py:798]
{rank 0/64} MD step = 308200 step time: 00:00:00.144721 Performance: 69.236 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-08 15:39:07,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308200 61640 160.82 -37.125 17626 -17663 -17663 -0.00062861 -0.00064766 0.00034288 5.5462e+05 2024-05-08 15:39:23,986 INFO [main.py:798]
{rank 0/64} MD step = 308300 step time: 00:00:00.153511 Performance: 69.238 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-08 15:39:29,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308300 61660 161.32 93.148 17681 -17588 -17588 -0.00092386 -0.00068575 0.00034288 5.5474e+05 2024-05-08 15:39:45,665 INFO [main.py:798]
{rank 0/64} MD step = 308400 step time: 00:00:00.153706 Performance: 69.241 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-08 15:39:49,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308400 61680 162.07 60.326 17763 -17703 -17703 -0.00053336 -0.00026668 0.00038097 5.5492e+05 2024-05-08 15:40:07,676 INFO [main.py:798]
{rank 0/64} MD step = 308500 step time: 00:00:00.164469 Performance: 69.244 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-08 15:40:14,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308500 61700 159.88 -202.77 17523 -17726 -17726 -0.00062861 -0.00049527 0.000781 5.5507e+05 2024-05-08 15:40:31,094 INFO [main.py:798]
{rank 0/64} MD step = 308600 step time: 00:00:00.147659 Performance: 69.245 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-08 15:40:38,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308600 61720 157.86 -500.93 17302 -17803 -17803 -0.00064766 -0.00072385 0.00032383 5.5528e+05 2024-05-08 15:40:54,797 INFO [main.py:798]
{rank 0/64} MD step = 308700 step time: 00:00:00.155332 Performance: 69.246 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-08 15:41:01,328 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308700 61740 159.62 -96.039 17495 -17591 -17591 -0.00024763 -0.00068575 0.00060956 5.5545e+05 2024-05-08 15:41:17,748 INFO [main.py:798]
{rank 0/64} MD step = 308800 step time: 00:00:00.151902 Performance: 69.248 ns/day 0.347 hours/ns 4.007 steps/s 2024-05-08 15:41:24,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308800 61760 158.65 -347.54 17388 -17735 -17735 -0.00060956 -0.00093339 0.00051431 5.5567e+05 2024-05-08 15:41:40,618 INFO [main.py:798]
{rank 0/64} MD step = 308900 step time: 00:00:00.163339 Performance: 69.250 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-08 15:41:48,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308900 61780 160.44 -35.703 17584 -17620 -17620 -0.00087624 -0.00053336 0.0010286 5.5586e+05 2024-05-08 15:42:05,028 INFO [main.py:798]
{rank 0/64} MD step = 309000 step time: 00:00:00.146744 Performance: 69.251 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-08 15:42:12,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309000 61800 156.8 -623.66 17185 -17809 -17809 -0.00038097 -0.00026668 0.00068575 5.5599e+05 2024-05-08 15:42:28,610 INFO [main.py:798]
{rank 0/64} MD step = 309100 step time: 00:00:00.164139 Performance: 69.252 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-08 15:42:35,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309100 61820 160.51 -238.68 17593 -17831 -17831 -0.00083814 -0.00051431 0.00085719 5.5621e+05 2024-05-08 15:42:51,491 INFO [main.py:798]
{rank 0/64} MD step = 309200 step time: 00:00:00.160473 Performance: 69.254 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-08 15:42:56,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309200 61840 158.98 -196.75 17424 -17621 -17621 -0.00083814 -0.0010096 0.00026668 5.5641e+05 2024-05-08 15:43:13,443 INFO [main.py:798]
{rank 0/64} MD step = 309300 step time: 00:00:00.166444 Performance: 69.256 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-08 15:43:20,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309300 61860 160.54 -16.866 17596 -17613 -17613 -0.00067623 -0.00056194 0.00076195 5.5656e+05 2024-05-08 15:43:36,744 INFO [main.py:798]
{rank 0/64} MD step = 309400 step time: 00:00:00.156431 Performance: 69.258 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-08 15:43:42,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309400 61880 160.31 -296.42 17570 -17867 -17867 -0.00038097 -0.00068575 0.00076195 5.5671e+05 2024-05-08 15:43:58,250 INFO [main.py:798]
{rank 0/64} MD step = 309500 step time: 00:00:00.157096 Performance: 69.261 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-08 15:44:06,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309500 61900 159.44 -180.34 17475 -17656 -17656 -0.00057146 -0.00030478 0.00080957 5.5688e+05 2024-05-08 15:44:21,793 INFO [main.py:798]
{rank 0/64} MD step = 309600 step time: 00:00:00.160930 Performance: 69.262 ns/day 0.347 hours/ns 4.008 steps/s 2024-05-08 15:44:28,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309600 61920 158.73 -132.97 17397 -17529 -17529 -0.00060956 -0.00085719 0.0007048 5.5707e+05 2024-05-08 15:44:44,123 INFO [main.py:798]
{rank 0/64} MD step = 309700 step time: 00:00:00.163688 Performance: 69.265 ns/day 0.346 hours/ns 4.008 steps/s 2024-05-08 15:44:51,923 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309700 61940 159.06 -123.63 17433 -17556 -17556 -0.00083814 -0.00076195 0.00076195 5.5724e+05 2024-05-08 15:45:07,762 INFO [main.py:798]
{rank 0/64} MD step = 309800 step time: 00:00:00.166536 Performance: 69.266 ns/day 0.346 hours/ns 4.008 steps/s 2024-05-08 15:45:15,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309800 61960 160.26 -128.2 17565 -17693 -17693 -0.00041907 -0.0010477 0.00076195 5.5739e+05 2024-05-08 15:45:31,340 INFO [main.py:798]
{rank 0/64} MD step = 309900 step time: 00:00:00.161738 Performance: 69.267 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-08 15:45:37,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309900 61980 158.42 -342.73 17363 -17706 -17706 -0.00027621 -0.00040955 0.00041907 5.5755e+05 2024-05-08 15:45:53,890 INFO [main.py:798]
{rank 0/64} MD step = 310000 step time: 00:00:00.161157 Performance: 69.269 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-08 15:45:59,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310000 62000 159.13 -362.17 17441 -17803 -17803 -0.00038097 -0.00024763 0.00041907 5.5772e+05 2024-05-08 15:46:15,866 INFO [main.py:798]
{rank 0/64} MD step = 310100 step time: 00:00:00.159233 Performance: 69.272 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-08 15:46:20,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310100 62020 160.83 -106.27 17628 -17734 -17734 -0.00038097 -0.00032383 0.0010096 5.5789e+05 2024-05-08 15:46:36,548 INFO [main.py:798]
{rank 0/64} MD step = 310200 step time: 00:00:00.160289 Performance: 69.276 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-08 15:46:43,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310200 62040 159.84 -189.35 17519 -17708 -17708 -0.00060003 -0.00087624 0.00060956 5.5804e+05 2024-05-08 15:46:59,946 INFO [main.py:798]
{rank 0/64} MD step = 310300 step time: 00:00:00.155713 Performance: 69.277 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-08 15:47:06,559 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310300 62060 157.89 -441.86 17305 -17747 -17747 -0.00067623 -0.00068575 0.00053336 5.5824e+05 2024-05-08 15:47:22,846 INFO [main.py:798]
{rank 0/64} MD step = 310400 step time: 00:00:00.150519 Performance: 69.279 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-08 15:47:28,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310400 62080 158.79 -260.49 17403 -17664 -17664 -0.00032383 -0.00079052 0.00030478 5.5844e+05 2024-05-08 15:47:45,520 INFO [main.py:798]
{rank 0/64} MD step = 310500 step time: 00:00:00.154350 Performance: 69.281 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-08 15:47:50,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310500 62100 159.31 -126.3 17460 -17587 -17587 -0.00068575 -0.00045717 0.00060956 5.5863e+05 2024-05-08 15:48:07,003 INFO [main.py:798]
{rank 0/64} MD step = 310600 step time: 00:00:00.148998 Performance: 69.284 ns/day 0.346 hours/ns 4.009 steps/s 2024-05-08 15:48:11,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310600 62120 160.43 -80.126 17584 -17664 -17664 -0.00060956 -0.00083814 0.00060956 5.5878e+05 2024-05-08 15:48:28,333 INFO [main.py:798]
{rank 0/64} MD step = 310700 step time: 00:00:00.167260 Performance: 69.287 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-08 15:48:37,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310700 62140 159.14 -139.86 17441 -17581 -17581 -0.00090481 -0.00076195 0.00032383 5.5892e+05 2024-05-08 15:48:53,851 INFO [main.py:798]
{rank 0/64} MD step = 310800 step time: 00:00:00.167639 Performance: 69.287 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-08 15:48:57,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310800 62160 158.83 -395.08 17408 -17803 -17803 -0.00061908 -0.00037145 0.00080005 5.5912e+05 2024-05-08 15:49:15,569 INFO [main.py:798]
{rank 0/64} MD step = 310900 step time: 00:00:00.162809 Performance: 69.290 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-08 15:49:21,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 310900 62180 162.59 182.02 17820 -17638 -17638 -0.00099053 -0.00089529 0.00053336 5.5932e+05 2024-05-08 15:49:38,638 INFO [main.py:798]
{rank 0/64} MD step = 311000 step time: 00:00:00.163061 Performance: 69.291 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-08 15:49:47,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311000 62200 161.34 -125.66 17683 -17808 -17808 -0.00058099 -0.00053336 0.0006667 5.595e+05 2024-05-08 15:50:03,551 INFO [main.py:798]
{rank 0/64} MD step = 311100 step time: 00:00:00.163442 Performance: 69.291 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-08 15:50:08,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311100 62220 160.08 -100.73 17545 -17646 -17646 -0.00076195 -0.00045717 0.0006667 5.5969e+05 2024-05-08 15:50:24,830 INFO [main.py:798]
{rank 0/64} MD step = 311200 step time: 00:00:00.161580 Performance: 69.294 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-08 15:50:29,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311200 62240 161.69 -53.148 17721 -17774 -17774 -0.00047622 -0.00038097 0.00081909 5.5986e+05 2024-05-08 15:50:47,207 INFO [main.py:798]
{rank 0/64} MD step = 311300 step time: 00:00:00.168762 Performance: 69.297 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-08 15:50:56,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311300 62260 157.61 -296.81 17274 -17571 -17571 -0.00043812 -0.00076195 0.00039526 5.6006e+05 2024-05-08 15:51:11,831 INFO [main.py:798]
{rank 0/64} MD step = 311400 step time: 00:00:00.169099 Performance: 69.297 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-08 15:51:17,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311400 62280 160.41 -161.23 17581 -17742 -17742 -0.00068575 -0.00072385 0.00090481 5.6026e+05 2024-05-08 15:51:32,811 INFO [main.py:798]
{rank 0/64} MD step = 311500 step time: 00:00:00.173728 Performance: 69.301 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-08 15:51:38,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311500 62300 158.01 -402.77 17318 -17721 -17721 -0.00059051 -0.0007048 -1.4287e-05 5.6039e+05 2024-05-08 15:51:53,901 INFO [main.py:798]
{rank 0/64} MD step = 311600 step time: 00:00:00.155968 Performance: 69.304 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:52:06,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311600 62320 157.18 -587.35 17227 -17815 -17815 -0.00053336 -0.00038097 0.00041907 5.6052e+05 2024-05-08 15:52:22,215 INFO [main.py:798]
{rank 0/64} MD step = 311700 step time: 00:00:00.165235 Performance: 69.301 ns/day 0.346 hours/ns 4.010 steps/s 2024-05-08 15:52:28,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311700 62340 160.55 19.478 17596 -17577 -17577 -0.00056194 -0.00072385 0.00049527 5.6071e+05 2024-05-08 15:52:43,729 INFO [main.py:798]
{rank 0/64} MD step = 311800 step time: 00:00:00.159064 Performance: 69.304 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:52:50,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311800 62360 160.89 -79.977 17634 -17714 -17714 -0.0010667 -0.000781 0.00049527 5.6091e+05 2024-05-08 15:53:06,544 INFO [main.py:798]
{rank 0/64} MD step = 311900 step time: 00:00:00.162068 Performance: 69.306 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:53:12,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311900 62380 162.46 127.88 17805 -17678 -17678 -0.00068575 -0.00045717 0.00055241 5.6106e+05 2024-05-08 15:53:28,250 INFO [main.py:798]
{rank 0/64} MD step = 312000 step time: 00:00:00.162668 Performance: 69.309 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:53:34,409 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312000 62400 160.66 98.668 17608 -17510 -17510 -0.00064766 -0.00076195 0.00087624 5.6127e+05 2024-05-08 15:53:50,548 INFO [main.py:798]
{rank 0/64} MD step = 312100 step time: 00:00:00.162075 Performance: 69.311 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:53:55,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312100 62420 160.04 -1.3598 17541 -17542 -17542 -0.00045717 -0.00038097 0.0007048 5.6144e+05 2024-05-08 15:54:12,058 INFO [main.py:798]
{rank 0/64} MD step = 312200 step time: 00:00:00.162544 Performance: 69.314 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:54:19,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312200 62440 160.93 -66.637 17638 -17705 -17705 -0.00086672 -0.00062861 0.00064766 5.6161e+05 2024-05-08 15:54:36,171 INFO [main.py:798]
{rank 0/64} MD step = 312300 step time: 00:00:00.174873 Performance: 69.315 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:54:42,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312300 62460 159.44 -401.49 17475 -17876 -17876 -0.0003524 -0.00057146 0.000781 5.6176e+05 2024-05-08 15:54:59,418 INFO [main.py:798]
{rank 0/64} MD step = 312400 step time: 00:00:00.165767 Performance: 69.316 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:55:04,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312400 62480 160.66 -154.19 17609 -17763 -17763 -0.0006667 -0.00076195 0.00059051 5.6195e+05 2024-05-08 15:55:20,934 INFO [main.py:798]
{rank 0/64} MD step = 312500 step time: 00:00:00.169058 Performance: 69.319 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-08 15:55:29,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312500 62500 159.73 -129.16 17506 -17635 -17635 -0.00059051 -0.00051431 0.0006667 5.6209e+05 2024-05-08 15:55:45,715 INFO [main.py:798]
{rank 0/64} MD step = 312600 step time: 00:00:00.157899 Performance: 69.320 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-08 15:55:58,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312600 62520 162.04 -31.691 17760 -17792 -17792 -0.00080005 -0.00034288 0.00051431 5.6228e+05 2024-05-08 15:56:14,347 INFO [main.py:798]
{rank 0/64} MD step = 312700 step time: 00:00:00.141546 Performance: 69.316 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:56:26,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312700 62540 158.92 -237.11 17418 -17655 -17655 -0.00076195 -0.00076195 0.00083814 5.6249e+05 2024-05-08 15:56:41,933 INFO [main.py:798]
{rank 0/64} MD step = 312800 step time: 00:00:00.150850 Performance: 69.314 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:56:51,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312800 62560 158.29 -284.95 17349 -17634 -17634 -0.0010096 -0.00036193 0.00022858 5.6268e+05 2024-05-08 15:57:07,619 INFO [main.py:798]
{rank 0/64} MD step = 312900 step time: 00:00:00.152232 Performance: 69.313 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:57:14,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312900 62580 161.05 75.679 17651 -17576 -17576 -0.00080957 -0.0011048 0.00064766 5.6281e+05 2024-05-08 15:57:30,806 INFO [main.py:798]
{rank 0/64} MD step = 313000 step time: 00:00:00.154558 Performance: 69.315 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:57:37,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313000 62600 162 231.09 17755 -17524 -17524 -0.00060956 -0.00091434 0.00087624 5.6296e+05 2024-05-08 15:57:54,904 INFO [main.py:798]
{rank 0/64} MD step = 313100 step time: 00:00:00.161137 Performance: 69.316 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:58:03,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313100 62620 158.24 -349.49 17343 -17693 -17693 -0.00068575 -0.00064766 0.00030478 5.6316e+05 2024-05-08 15:58:19,345 INFO [main.py:798]
{rank 0/64} MD step = 313200 step time: 00:00:00.148486 Performance: 69.316 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:58:31,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313200 62640 160.43 -75.784 17583 -17659 -17659 -0.00049527 -0.00080005 0.00068575 5.6336e+05 2024-05-08 15:58:47,437 INFO [main.py:798]
{rank 0/64} MD step = 313300 step time: 00:00:00.154864 Performance: 69.313 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:58:58,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313300 62660 159.31 -205.49 17461 -17666 -17666 -0.0006048 -0.00053336 0.00069528 5.6353e+05 2024-05-08 15:59:13,981 INFO [main.py:798]
{rank 0/64} MD step = 313400 step time: 00:00:00.145922 Performance: 69.312 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:59:21,993 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313400 62680 160.06 63.033 17543 -17480 -17480 -0.00080005 -0.00072385 0.00057146 5.6374e+05 2024-05-08 15:59:38,004 INFO [main.py:798]
{rank 0/64} MD step = 313500 step time: 00:00:00.162419 Performance: 69.313 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 15:59:44,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313500 62700 161.41 73.83 17691 -17617 -17617 -0.00089529 -0.00036193 0.00083814 5.6389e+05 2024-05-08 16:00:00,360 INFO [main.py:798]
{rank 0/64} MD step = 313600 step time: 00:00:00.161603 Performance: 69.315 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 16:00:10,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313600 62720 161.21 -113.73 17668 -17782 -17782 -0.00060956 -0.00053336 0.00047622 5.6404e+05 2024-05-08 16:00:25,956 INFO [main.py:798]
{rank 0/64} MD step = 313700 step time: 00:00:00.147386 Performance: 69.314 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 16:00:34,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313700 62740 160.08 -48.2 17545 -17593 -17593 -0.00068575 -0.00045717 0.00051431 5.6426e+05 2024-05-08 16:00:50,713 INFO [main.py:798]
{rank 0/64} MD step = 313800 step time: 00:00:00.153806 Performance: 69.314 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 16:00:57,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313800 62760 160.12 -142.56 17549 -17692 -17692 -0.00080005 -0.00060003 0.00088576 5.6444e+05 2024-05-08 16:01:13,730 INFO [main.py:798]
{rank 0/64} MD step = 313900 step time: 00:00:00.161311 Performance: 69.316 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 16:01:22,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313900 62780 158.49 -142.6 17371 -17513 -17513 -0.00068575 -0.0007048 0.00083814 5.6462e+05 2024-05-08 16:01:38,591 INFO [main.py:798]
{rank 0/64} MD step = 314000 step time: 00:00:00.157446 Performance: 69.316 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 16:01:45,143 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314000 62800 160.8 -101.08 17624 -17725 -17725 -0.00076195 -0.00060956 -0.00047622 5.648e+05 2024-05-08 16:02:01,017 INFO [main.py:798]
{rank 0/64} MD step = 314100 step time: 00:00:00.154107 Performance: 69.318 ns/day 0.346 hours/ns 4.011 steps/s 2024-05-08 16:02:07,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314100 62820 160.61 -9.4998 17603 -17612 -17612 -0.00053336 -0.00034288 0.00045717 5.65e+05 2024-05-08 16:02:24,372 INFO [main.py:798]
{rank 0/64} MD step = 314200 step time: 00:00:00.164952 Performance: 69.320 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-08 16:02:30,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314200 62840 158.79 -289.9 17404 -17693 -17693 -0.00060956 -0.00041907 0.00053336 5.6518e+05 2024-05-08 16:02:46,178 INFO [main.py:798]
{rank 0/64} MD step = 314300 step time: 00:00:00.163278 Performance: 69.323 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-08 16:02:53,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314300 62860 161.23 -194.83 17671 -17865 -17865 -0.00038097 -0.00053336 0.0010096 5.6534e+05 2024-05-08 16:03:08,918 INFO [main.py:798]
{rank 0/64} MD step = 314400 step time: 00:00:00.155984 Performance: 69.324 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-08 16:03:14,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314400 62880 163.05 113.36 17870 -17757 -17757 -0.00040002 -0.00030478 0.00045717 5.6553e+05 2024-05-08 16:03:30,804 INFO [main.py:798]
{rank 0/64} MD step = 314500 step time: 00:00:00.160764 Performance: 69.327 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-08 16:03:43,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314500 62900 159.89 -260.21 17524 -17784 -17784 -0.00076195 -0.0006667 0.00057146 5.6571e+05 2024-05-08 16:03:59,993 INFO [main.py:798]
{rank 0/64} MD step = 314600 step time: 00:00:00.171538 Performance: 69.323 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-08 16:04:06,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314600 62920 159.09 -95.197 17436 -17531 -17531 -0.00085719 -0.00053336 3.8097e-05 5.659e+05 2024-05-08 16:04:22,516 INFO [main.py:798]
{rank 0/64} MD step = 314700 step time: 00:00:00.168505 Performance: 69.325 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-08 16:04:28,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314700 62940 160.19 -258.61 17557 -17815 -17815 -0.00057146 -0.00060956 0.00080005 5.6601e+05 2024-05-08 16:04:44,511 INFO [main.py:798]
{rank 0/64} MD step = 314800 step time: 00:00:00.167859 Performance: 69.328 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-08 16:04:51,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314800 62960 161.99 98.697 17755 -17656 -17656 -0.00030478 -0.00049527 0.00081909 5.6621e+05 2024-05-08 16:05:06,846 INFO [main.py:798]
{rank 0/64} MD step = 314900 step time: 00:00:00.169979 Performance: 69.330 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-08 16:05:13,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314900 62980 161.14 144.14 17661 -17517 -17517 -0.00032383 -0.00085719 0.0010096 5.6638e+05 2024-05-08 16:05:28,932 INFO [main.py:798]
{rank 0/64} MD step = 315000 step time: 00:00:00.168720 Performance: 69.333 ns/day 0.346 hours/ns 4.012 steps/s 2024-05-08 16:05:34,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315000 63000 159.77 -243.65 17511 -17755 -17755 -0.00080005 -0.00076195 0.00068575 5.6655e+05 2024-05-08 16:05:50,056 INFO [main.py:798]
{rank 0/64} MD step = 315100 step time: 00:00:00.168221 Performance: 69.336 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-08 16:05:55,068 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315100 63020 159.37 -143.24 17468 -17611 -17611 -0.000781 -0.00072385 0.00038097 5.6673e+05 2024-05-08 16:06:10,988 INFO [main.py:798]
{rank 0/64} MD step = 315200 step time: 00:00:00.164451 Performance: 69.340 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-08 16:06:16,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315200 63040 161.18 -139.65 17666 -17805 -17805 -0.00062861 -0.00068575 -0.00036193 5.6687e+05 2024-05-08 16:06:32,226 INFO [main.py:798]
{rank 0/64} MD step = 315300 step time: 00:00:00.158908 Performance: 69.343 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-08 16:06:38,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315300 63060 160.24 -130.91 17562 -17693 -17693 -0.00099053 -0.00053336 0.00051431 5.6703e+05 2024-05-08 16:06:54,883 INFO [main.py:798]
{rank 0/64} MD step = 315400 step time: 00:00:00.154930 Performance: 69.345 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-08 16:07:02,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315400 63080 161.08 -180.33 17655 -17835 -17835 -0.00049527 -0.00038097 0.00089529 5.6722e+05 2024-05-08 16:07:18,537 INFO [main.py:798]
{rank 0/64} MD step = 315500 step time: 00:00:00.156413 Performance: 69.346 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-08 16:07:24,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315500 63100 162.77 210.16 17840 -17630 -17630 -0.00081909 -0.00091434 0.00068575 5.6739e+05 2024-05-08 16:07:41,342 INFO [main.py:798]
{rank 0/64} MD step = 315600 step time: 00:00:00.168697 Performance: 69.348 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-08 16:07:48,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315600 63120 160.92 105.7 17637 -17532 -17532 -0.00068575 -0.00026668 0.00083814 5.6758e+05 2024-05-08 16:08:04,337 INFO [main.py:798]
{rank 0/64} MD step = 315700 step time: 00:00:00.153534 Performance: 69.350 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-08 16:08:11,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315700 63140 161.22 141.72 17670 -17528 -17528 -0.00080005 -0.00072385 0.00080005 5.6779e+05 2024-05-08 16:08:26,895 INFO [main.py:798]
{rank 0/64} MD step = 315800 step time: 00:00:00.157161 Performance: 69.352 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-08 16:08:32,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315800 63160 159.73 -169.04 17507 -17676 -17676 -0.00047622 -0.00093339 0.00081909 5.6793e+05 2024-05-08 16:08:48,933 INFO [main.py:798]
{rank 0/64} MD step = 315900 step time: 00:00:00.153233 Performance: 69.354 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:08:56,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315900 63180 158.52 -474.24 17374 -17848 -17848 -0.00057146 -0.00091434 0.00083814 5.6809e+05 2024-05-08 16:09:12,467 INFO [main.py:798]
{rank 0/64} MD step = 316000 step time: 00:00:00.158011 Performance: 69.356 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:09:18,447 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316000 63200 159.74 -213.96 17507 -17721 -17721 -0.00068575 -0.000781 0.00046669 5.6833e+05 2024-05-08 16:09:34,635 INFO [main.py:798]
{rank 0/64} MD step = 316100 step time: 00:00:00.146960 Performance: 69.358 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:09:42,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316100 63220 158.89 -283.34 17415 -17698 -17698 -0.00097148 -0.00057146 0.00062861 5.6849e+05 2024-05-08 16:09:58,429 INFO [main.py:798]
{rank 0/64} MD step = 316200 step time: 00:00:00.157114 Performance: 69.359 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:10:06,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316200 63240 159.25 -180.82 17454 -17635 -17635 -0.00087624 -0.00062861 0.00036193 5.6867e+05 2024-05-08 16:10:22,711 INFO [main.py:798]
{rank 0/64} MD step = 316300 step time: 00:00:00.159000 Performance: 69.359 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:10:28,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316300 63260 162.03 -157.58 17759 -17916 -17916 -0.00057146 -0.00032383 0.00041907 5.6877e+05 2024-05-08 16:10:43,835 INFO [main.py:798]
{rank 0/64} MD step = 316400 step time: 00:00:00.166131 Performance: 69.363 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:10:49,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316400 63280 159.33 -450.27 17463 -17913 -17913 -0.00053336 -0.00093339 0.00071433 5.6896e+05 2024-05-08 16:11:05,328 INFO [main.py:798]
{rank 0/64} MD step = 316500 step time: 00:00:00.161058 Performance: 69.366 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:11:13,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316500 63300 160.36 -112.19 17576 -17688 -17688 -0.00099053 -0.00080957 0.00083814 5.6916e+05 2024-05-08 16:11:29,478 INFO [main.py:798]
{rank 0/64} MD step = 316600 step time: 00:00:00.163859 Performance: 69.366 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:11:41,094 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316600 63320 159.83 -309.58 17518 -17827 -17827 -0.00080005 -0.00062861 0.00065718 5.6939e+05 2024-05-08 16:11:57,157 INFO [main.py:798]
{rank 0/64} MD step = 316700 step time: 00:00:00.165063 Performance: 69.364 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:12:03,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316700 63340 159.91 -130.19 17527 -17657 -17657 -0.0007048 -0.00055956 0.00034288 5.6953e+05 2024-05-08 16:12:20,531 INFO [main.py:798]
{rank 0/64} MD step = 316800 step time: 00:00:00.163227 Performance: 69.365 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:12:25,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316800 63360 160.29 -142.04 17568 -17710 -17710 -0.00047622 -0.00041907 0.00068575 5.697e+05 2024-05-08 16:12:42,361 INFO [main.py:798]
{rank 0/64} MD step = 316900 step time: 00:00:00.166381 Performance: 69.368 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:12:49,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316900 63380 160.08 -253 17545 -17798 -17798 -0.00068575 -0.00068575 0.00064766 5.6986e+05 2024-05-08 16:13:05,955 INFO [main.py:798]
{rank 0/64} MD step = 317000 step time: 00:00:00.161985 Performance: 69.369 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:13:12,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317000 63400 157.63 -482.95 17276 -17759 -17759 -0.00099053 -0.0007429 0.0006667 5.7003e+05 2024-05-08 16:13:28,209 INFO [main.py:798]
{rank 0/64} MD step = 317100 step time: 00:00:00.165370 Performance: 69.372 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:13:34,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317100 63420 159.06 -160.79 17433 -17594 -17594 -0.00080005 -0.00060956 0.00049527 5.7024e+05 2024-05-08 16:13:50,281 INFO [main.py:798]
{rank 0/64} MD step = 317200 step time: 00:00:00.160380 Performance: 69.374 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:13:58,444 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317200 63440 160 -22.224 17536 -17558 -17558 -0.0011239 -0.00050479 0.00099053 5.7042e+05 2024-05-08 16:14:14,849 INFO [main.py:798]
{rank 0/64} MD step = 317300 step time: 00:00:00.161103 Performance: 69.374 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:14:19,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317300 63460 162.27 29.437 17784 -17755 -17755 -0.00097148 -0.00032383 0.00076195 5.7061e+05 2024-05-08 16:14:35,648 INFO [main.py:798]
{rank 0/64} MD step = 317400 step time: 00:00:00.162191 Performance: 69.378 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:14:42,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317400 63480 162.11 41.103 17768 -17727 -17727 -0.00099053 -0.00060956 0.00053336 5.7073e+05 2024-05-08 16:14:58,205 INFO [main.py:798]
{rank 0/64} MD step = 317500 step time: 00:00:00.165436 Performance: 69.380 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:15:06,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317500 63500 159.73 -361.6 17506 -17868 -17868 -0.00076195 -0.00053336 0.00026668 5.709e+05 2024-05-08 16:15:22,234 INFO [main.py:798]
{rank 0/64} MD step = 317600 step time: 00:00:00.166480 Performance: 69.381 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:15:32,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317600 63520 160.95 -23.676 17640 -17664 -17664 -0.00053336 -0.00032383 0.00042383 5.7108e+05 2024-05-08 16:15:49,316 INFO [main.py:798]
{rank 0/64} MD step = 317700 step time: 00:00:00.160018 Performance: 69.379 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:15:55,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317700 63540 160.48 0.29332 17589 -17589 -17589 -0.00091434 -0.00081909 0.00060956 5.7127e+05 2024-05-08 16:16:11,664 INFO [main.py:798]
{rank 0/64} MD step = 317800 step time: 00:00:00.160989 Performance: 69.381 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:16:18,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317800 63560 160.22 -355.45 17561 -17916 -17916 -0.00083814 -0.00055241 0.00076195 5.7144e+05 2024-05-08 16:16:33,488 INFO [main.py:798]
{rank 0/64} MD step = 317900 step time: 00:00:00.135030 Performance: 69.384 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:17:14,377 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 317900 63580 159.97 -427.54 17532 -17960 -17960 -0.00048574 -0.00081909 0.00041907 5.7164e+05 2024-05-08 16:17:31,187 INFO [main.py:798]
{rank 0/64} MD step = 318000 step time: 00:00:00.165850 Performance: 69.355 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:17:37,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318000 63600 159.75 -206.65 17508 -17715 -17715 -0.00083814 -0.00051431 0.00060956 5.7179e+05 2024-05-08 16:17:54,161 INFO [main.py:798]
{rank 0/64} MD step = 318100 step time: 00:00:00.154000 Performance: 69.357 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:18:02,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318100 63620 160.35 -91.047 17574 -17665 -17665 -0.00076195 -0.00057146 0.00079528 5.7198e+05 2024-05-08 16:18:17,687 INFO [main.py:798]
{rank 0/64} MD step = 318200 step time: 00:00:00.153768 Performance: 69.358 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:18:23,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318200 63640 161.66 -59.456 17718 -17778 -17778 -0.0010286 -0.00099053 0.0010001 5.7214e+05 2024-05-08 16:18:50,455 INFO [main.py:798]
{rank 0/64} MD step = 318300 step time: 00:00:00.154482 Performance: 69.351 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-08 16:18:56,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318300 63660 158.65 -389.97 17388 -17778 -17778 -0.00047622 -0.00073337 0.00076195 5.7237e+05 2024-05-08 16:19:11,551 INFO [main.py:798]
{rank 0/64} MD step = 318400 step time: 00:00:00.152959 Performance: 69.355 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:19:23,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318400 63680 161.11 110.53 17658 -17548 -17548 -0.00089529 -0.00068575 0.00072385 5.7259e+05 2024-05-08 16:19:39,397 INFO [main.py:798]
{rank 0/64} MD step = 318500 step time: 00:00:00.164054 Performance: 69.352 ns/day 0.346 hours/ns 4.013 steps/s 2024-05-08 16:19:45,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318500 63700 161.06 -120.76 17653 -17773 -17773 -0.00079052 -0.00091434 0.00053336 5.7274e+05 2024-05-08 16:20:01,467 INFO [main.py:798]
{rank 0/64} MD step = 318600 step time: 00:00:00.167033 Performance: 69.354 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:20:06,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318600 63720 159.39 -227.6 17469 -17697 -17697 -0.0010286 -0.00068575 0.00047622 5.729e+05 2024-05-08 16:20:22,748 INFO [main.py:798]
{rank 0/64} MD step = 318700 step time: 00:00:00.163489 Performance: 69.358 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:20:28,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318700 63740 159.61 -365.26 17493 -17859 -17859 -0.00064766 -0.00043812 0.00087624 5.731e+05 2024-05-08 16:20:44,069 INFO [main.py:798]
{rank 0/64} MD step = 318800 step time: 00:00:00.149074 Performance: 69.361 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:20:49,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318800 63760 160.11 -190.19 17548 -17738 -17738 -0.00072385 -0.00030478 0.00053336 5.7333e+05 2024-05-08 16:21:05,810 INFO [main.py:798]
{rank 0/64} MD step = 318900 step time: 00:00:00.153303 Performance: 69.364 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:21:11,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318900 63780 160.17 -22.269 17555 -17578 -17578 -0.00076195 -0.00045717 0.00083814 5.7349e+05 2024-05-08 16:21:27,978 INFO [main.py:798]
{rank 0/64} MD step = 319000 step time: 00:00:00.162455 Performance: 69.366 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:21:33,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319000 63800 163.12 73.428 17879 -17805 -17805 -0.00072385 -0.00081909 1.9049e-05 5.7371e+05 2024-05-08 16:21:49,952 INFO [main.py:798]
{rank 0/64} MD step = 319100 step time: 00:00:00.162681 Performance: 69.368 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:21:59,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319100 63820 161.08 -73.468 17654 -17728 -17728 -0.00064766 -0.00060956 0.00060956 5.7384e+05 2024-05-08 16:22:15,370 INFO [main.py:798]
{rank 0/64} MD step = 319200 step time: 00:00:00.165133 Performance: 69.368 ns/day 0.346 hours/ns 4.014 steps/s 2024-05-08 16:22:20,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319200 63840 160.18 -187.32 17556 -17744 -17744 -0.00057146 -0.0005286 0.00068575 5.7399e+05 2024-05-08 16:22:37,086 INFO [main.py:798]
{rank 0/64} MD step = 319300 step time: 00:00:00.162679 Performance: 69.371 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:22:43,587 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319300 63860 158.27 -395.48 17346 -17742 -17742 -0.00052384 -0.00064766 0.00030478 5.742e+05 2024-05-08 16:22:59,649 INFO [main.py:798]
{rank 0/64} MD step = 319400 step time: 00:00:00.164049 Performance: 69.373 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:23:06,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319400 63880 162.67 91.382 17829 -17737 -17737 -0.00034288 -0.0007048 0.00053336 5.7438e+05 2024-05-08 16:23:21,712 INFO [main.py:798]
{rank 0/64} MD step = 319500 step time: 00:00:00.158000 Performance: 69.375 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:23:30,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319500 63900 160.11 -138.28 17549 -17687 -17687 -0.00041907 -0.00064766 0.0007048 5.7452e+05 2024-05-08 16:23:46,341 INFO [main.py:798]
{rank 0/64} MD step = 319600 step time: 00:00:00.182249 Performance: 69.376 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:23:53,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319600 63920 158.62 -386.1 17385 -17771 -17771 -0.0006048 -0.00093339 0.00046669 5.7468e+05 2024-05-08 16:24:09,339 INFO [main.py:798]
{rank 0/64} MD step = 319700 step time: 00:00:00.161331 Performance: 69.377 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:24:16,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319700 63940 158.43 -272.2 17364 -17636 -17636 -0.00080005 -0.00091434 0.00062861 5.7488e+05 2024-05-08 16:24:31,997 INFO [main.py:798]
{rank 0/64} MD step = 319800 step time: 00:00:00.152305 Performance: 69.379 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:24:37,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319800 63960 159.59 -210.32 17492 -17702 -17702 -0.00072385 -0.00053336 0.00034288 5.7503e+05 2024-05-08 16:24:53,993 INFO [main.py:798]
{rank 0/64} MD step = 319900 step time: 00:00:00.159958 Performance: 69.382 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:25:01,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319900 63980 159.45 -217.3 17476 -17694 -17694 -0.00083814 -0.00060956 0.00049527 5.7521e+05 2024-05-08 16:25:17,293 INFO [main.py:798]
{rank 0/64} MD step = 320000 step time: 00:00:00.156641 Performance: 69.383 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:25:27,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320000 64000 159.89 -340.06 17524 -17864 -17864 -0.00072385 -0.00079052 0.00049527 5.7538e+05 2024-05-08 16:25:43,040 INFO [main.py:798]
{rank 0/64} MD step = 320100 step time: 00:00:00.166793 Performance: 69.382 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:25:50,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320100 64020 160.96 -3.2368 17641 -17645 -17645 -0.00057146 -0.00024763 0.0007048 5.7557e+05 2024-05-08 16:26:06,405 INFO [main.py:798]
{rank 0/64} MD step = 320200 step time: 00:00:00.173695 Performance: 69.384 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:26:14,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320200 64040 160.59 96.857 17601 -17504 -17504 -0.00069528 -0.00060956 0.00026668 5.7581e+05 2024-05-08 16:26:30,187 INFO [main.py:798]
{rank 0/64} MD step = 320300 step time: 00:00:00.158817 Performance: 69.385 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:26:39,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320300 64060 159.8 -231.22 17514 -17745 -17745 -0.00054289 -0.00053336 0.00034288 5.76e+05 2024-05-08 16:26:55,148 INFO [main.py:798]
{rank 0/64} MD step = 320400 step time: 00:00:00.159379 Performance: 69.385 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:27:00,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320400 64080 160.95 -49.816 17640 -17690 -17690 -0.00053336 -0.00043812 0.00060956 5.7621e+05 2024-05-08 16:27:16,473 INFO [main.py:798]
{rank 0/64} MD step = 320500 step time: 00:00:00.166765 Performance: 69.388 ns/day 0.346 hours/ns 4.015 steps/s 2024-05-08 16:27:22,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320500 64100 159.03 -211.2 17430 -17641 -17641 -0.00076195 -0.00089529 0.00060003 5.764e+05 2024-05-08 16:27:39,404 INFO [main.py:798]
{rank 0/64} MD step = 320600 step time: 00:00:00.162108 Performance: 69.390 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-08 16:27:46,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320600 64120 162.66 160.99 17827 -17666 -17666 -0.00099053 -0.00076195 0.00083814 5.7657e+05 2024-05-08 16:28:03,844 INFO [main.py:798]
{rank 0/64} MD step = 320700 step time: 00:00:00.158076 Performance: 69.390 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-08 16:28:13,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320700 64140 162.59 -140.64 17820 -17960 -17960 -0.00097148 -0.00053336 0.00060956 5.7672e+05 2024-05-08 16:28:29,689 INFO [main.py:798]
{rank 0/64} MD step = 320800 step time: 00:00:00.162322 Performance: 69.389 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-08 16:28:34,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320800 64160 163.75 164.04 17948 -17784 -17784 -0.0006667 -0.00064766 0.00094291 5.7697e+05 2024-05-08 16:28:50,438 INFO [main.py:798]
{rank 0/64} MD step = 320900 step time: 00:00:00.160935 Performance: 69.393 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-08 16:28:56,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 320900 64180 161.22 62.537 17669 -17607 -17607 -0.00076195 -0.00077147 0.00099053 5.7722e+05 2024-05-08 16:29:12,062 INFO [main.py:798]
{rank 0/64} MD step = 321000 step time: 00:00:00.161742 Performance: 69.396 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-08 16:29:18,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321000 64200 158.94 -158.4 17420 -17579 -17579 -0.00072385 -0.00032383 0.00069528 5.7737e+05 2024-05-08 16:29:34,252 INFO [main.py:798]
{rank 0/64} MD step = 321100 step time: 00:00:00.152322 Performance: 69.398 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-08 16:29:41,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321100 64220 159.33 -325.33 17463 -17788 -17788 -0.0006667 -0.00051431 0.00062861 5.7749e+05 2024-05-08 16:29:57,085 INFO [main.py:798]
{rank 0/64} MD step = 321200 step time: 00:00:00.150680 Performance: 69.400 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-08 16:30:02,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321200 64240 161.28 -142.68 17676 -17819 -17819 -0.00064766 -0.00091434 0.00050479 5.7766e+05 2024-05-08 16:30:18,524 INFO [main.py:798]
{rank 0/64} MD step = 321300 step time: 00:00:00.151669 Performance: 69.403 ns/day 0.346 hours/ns 4.016 steps/s 2024-05-08 16:30:24,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321300 64260 160.35 -39.894 17575 -17615 -17615 -0.00065718 -0.00034288 0.00032383 5.7786e+05 2024-05-08 16:30:40,604 INFO [main.py:798]
{rank 0/64} MD step = 321400 step time: 00:00:00.156833 Performance: 69.405 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-08 16:30:47,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321400 64280 160.82 29.574 17626 -17596 -17596 -0.00093339 -0.00089529 0.00041907 5.7811e+05 2024-05-08 16:31:02,973 INFO [main.py:798]
{rank 0/64} MD step = 321500 step time: 00:00:00.152408 Performance: 69.407 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-08 16:31:08,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321500 64300 158.85 -355.33 17411 -17766 -17766 -0.00085719 -0.00072385 0.00068575 5.7827e+05 2024-05-08 16:31:24,810 INFO [main.py:798]
{rank 0/64} MD step = 321600 step time: 00:00:00.149580 Performance: 69.410 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-08 16:31:29,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321600 64320 159.75 -189.61 17509 -17698 -17698 -0.0004286 -0.00060956 0.00013334 5.7844e+05 2024-05-08 16:31:45,653 INFO [main.py:798]
{rank 0/64} MD step = 321700 step time: 00:00:00.158601 Performance: 69.414 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-08 16:31:53,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321700 64340 158.88 -185.7 17414 -17599 -17599 -0.00030478 -0.00053336 0.00085719 5.7864e+05 2024-05-08 16:32:09,934 INFO [main.py:798]
{rank 0/64} MD step = 321800 step time: 00:00:00.165578 Performance: 69.414 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-08 16:32:15,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321800 64360 160.76 -104.52 17620 -17724 -17724 -0.00064766 -0.00043812 0.00036193 5.788e+05 2024-05-08 16:32:32,901 INFO [main.py:798]
{rank 0/64} MD step = 321900 step time: 00:00:00.162233 Performance: 69.416 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-08 16:32:38,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321900 64380 162.74 85.994 17837 -17751 -17751 -0.00038097 -0.00034288 0.00076195 5.7897e+05 2024-05-08 16:32:55,197 INFO [main.py:798]
{rank 0/64} MD step = 322000 step time: 00:00:00.157532 Performance: 69.418 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-08 16:33:00,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322000 64400 159.41 -267.68 17472 -17740 -17740 -0.00068575 -0.00060956 0.00058099 5.7916e+05 2024-05-08 16:33:17,163 INFO [main.py:798]
{rank 0/64} MD step = 322100 step time: 00:00:00.161629 Performance: 69.420 ns/day 0.346 hours/ns 4.017 steps/s 2024-05-08 16:33:23,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322100 64420 160.99 -100.52 17644 -17745 -17745 -0.00075242 -0.00051431 0.00091434 5.793e+05 2024-05-08 16:33:39,817 INFO [main.py:798]
{rank 0/64} MD step = 322200 step time: 00:00:00.161387 Performance: 69.422 ns/day 0.346 hours/ns 4.018 steps/s 2024-05-08 16:33:45,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322200 64440 159.46 -137.3 17476 -17614 -17614 -0.00075242 -0.00053336 0.00045717 5.7949e+05 2024-05-08 16:34:01,895 INFO [main.py:798]
{rank 0/64} MD step = 322300 step time: 00:00:00.161108 Performance: 69.425 ns/day 0.346 hours/ns 4.018 steps/s 2024-05-08 16:34:07,366 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322300 64460 161.87 -5.7284 17741 -17747 -17747 -0.00045717 -0.00025716 0.00038097 5.7969e+05 2024-05-08 16:34:23,538 INFO [main.py:798]
{rank 0/64} MD step = 322400 step time: 00:00:00.158227 Performance: 69.428 ns/day 0.346 hours/ns 4.018 steps/s 2024-05-08 16:34:29,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322400 64480 157.44 -492.01 17256 -17748 -17748 -0.00049527 -0.00087624 0.00095243 5.7983e+05 2024-05-08 16:34:46,024 INFO [main.py:798]
{rank 0/64} MD step = 322500 step time: 00:00:00.152383 Performance: 69.430 ns/day 0.346 hours/ns 4.018 steps/s 2024-05-08 16:34:51,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322500 64500 162.39 324.43 17798 -17474 -17474 -0.00099053 -0.00045717 0.00087624 5.8006e+05 2024-05-08 16:35:08,095 INFO [main.py:798]
{rank 0/64} MD step = 322600 step time: 00:00:00.160494 Performance: 69.432 ns/day 0.346 hours/ns 4.018 steps/s 2024-05-08 16:35:13,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322600 64520 161.42 212.78 17692 -17480 -17480 -0.00087624 -0.00064766 0.00081909 5.8025e+05 2024-05-08 16:35:30,182 INFO [main.py:798]
{rank 0/64} MD step = 322700 step time: 00:00:00.157808 Performance: 69.435 ns/day 0.346 hours/ns 4.018 steps/s 2024-05-08 16:35:36,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322700 64540 159.5 -186.7 17482 -17668 -17668 -0.00089529 -0.00076195 0.00053336 5.8042e+05 2024-05-08 16:35:52,111 INFO [main.py:798]
{rank 0/64} MD step = 322800 step time: 00:00:00.163688 Performance: 69.437 ns/day 0.346 hours/ns 4.018 steps/s 2024-05-08 16:35:57,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322800 64560 161.85 370.13 17739 -17369 -17369 -0.00015239 -0.00051431 0.00062861 5.806e+05 2024-05-08 16:36:13,749 INFO [main.py:798]
{rank 0/64} MD step = 322900 step time: 00:00:00.154804 Performance: 69.440 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-08 16:36:19,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322900 64580 161.37 18.027 17686 -17668 -17668 -0.00096196 -0.00089529 0.00049527 5.8079e+05 2024-05-08 16:36:36,134 INFO [main.py:798]
{rank 0/64} MD step = 323000 step time: 00:00:00.155662 Performance: 69.442 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-08 16:36:42,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323000 64600 157.85 -571.95 17300 -17872 -17872 -0.00022858 -0.0006667 0.00055241 5.8096e+05 2024-05-08 16:36:58,856 INFO [main.py:798]
{rank 0/64} MD step = 323100 step time: 00:00:00.152957 Performance: 69.444 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-08 16:37:06,372 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323100 64620 159.59 -411.08 17491 -17902 -17902 -0.00085719 -0.00041907 0.00068575 5.8111e+05 2024-05-08 16:37:22,199 INFO [main.py:798]
{rank 0/64} MD step = 323200 step time: 00:00:00.156477 Performance: 69.445 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-08 16:37:28,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323200 64640 161.19 -0.34211 17666 -17667 -17667 -0.00053336 -0.00049527 0.00038097 5.8131e+05 2024-05-08 16:37:44,466 INFO [main.py:798]
{rank 0/64} MD step = 323300 step time: 00:00:00.153120 Performance: 69.448 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-08 16:37:50,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323300 64660 158.64 -148.56 17387 -17536 -17536 -0.00064766 -0.00060956 0.00060956 5.8152e+05 2024-05-08 16:38:07,506 INFO [main.py:798]
{rank 0/64} MD step = 323400 step time: 00:00:00.155311 Performance: 69.449 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-08 16:38:14,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323400 64680 160.96 -396.22 17641 -18038 -18038 -0.00057146 -0.00095243 0.00045717 5.8164e+05 2024-05-08 16:38:31,263 INFO [main.py:798]
{rank 0/64} MD step = 323500 step time: 00:00:00.160217 Performance: 69.450 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-08 16:38:38,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323500 64700 160.96 94.875 17641 -17546 -17546 -0.00045717 -0.00064766 0.00091434 5.8192e+05 2024-05-08 16:38:55,134 INFO [main.py:798]
{rank 0/64} MD step = 323600 step time: 00:00:00.161839 Performance: 69.451 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-08 16:39:02,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323600 64720 160.17 -63.252 17555 -17618 -17618 -0.00085719 -0.00045717 0.00061908 5.821e+05 2024-05-08 16:39:18,702 INFO [main.py:798]
{rank 0/64} MD step = 323700 step time: 00:00:00.165893 Performance: 69.452 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-08 16:39:24,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323700 64740 160.82 47.833 17627 -17579 -17579 -0.00099053 -0.00050955 0.00068575 5.8229e+05 2024-05-08 16:39:40,412 INFO [main.py:798]
{rank 0/64} MD step = 323800 step time: 00:00:00.163776 Performance: 69.455 ns/day 0.346 hours/ns 4.019 steps/s 2024-05-08 16:39:46,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323800 64760 161.53 139.11 17704 -17564 -17564 -0.00038097 -0.00085719 0.00076195 5.8244e+05 2024-05-08 16:40:02,759 INFO [main.py:798]
{rank 0/64} MD step = 323900 step time: 00:00:00.163181 Performance: 69.457 ns/day 0.346 hours/ns 4.020 steps/s 2024-05-08 16:40:09,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323900 64780 159.14 -483.67 17442 -17926 -17926 -0.00085719 -0.00049527 0.00053336 5.8257e+05 2024-05-08 16:40:25,936 INFO [main.py:798]
{rank 0/64} MD step = 324000 step time: 00:00:00.166641 Performance: 69.459 ns/day 0.346 hours/ns 4.020 steps/s 2024-05-08 16:40:31,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324000 64800 159.84 -228.84 17519 -17748 -17748 -0.0007429 -0.00057146 0.00064766 5.8277e+05 2024-05-08 16:40:47,055 INFO [main.py:798]
{rank 0/64} MD step = 324100 step time: 00:00:00.174203 Performance: 69.462 ns/day 0.346 hours/ns 4.020 steps/s 2024-05-08 16:40:52,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324100 64820 157.37 -294.19 17248 -17542 -17542 -0.0010858 -0.00068575 0.0004286 5.8296e+05 2024-05-08 16:41:08,791 INFO [main.py:798]
{rank 0/64} MD step = 324200 step time: 00:00:00.163418 Performance: 69.464 ns/day 0.346 hours/ns 4.020 steps/s 2024-05-08 16:41:16,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324200 64840 160.05 13.425 17542 -17528 -17528 -0.00049527 -0.00044764 0.00045717 5.8318e+05 2024-05-08 16:41:31,981 INFO [main.py:798]
{rank 0/64} MD step = 324300 step time: 00:00:00.171541 Performance: 69.466 ns/day 0.345 hours/ns 4.020 steps/s 2024-05-08 16:41:38,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324300 64860 160.54 -211.22 17595 -17806 -17806 -0.0007048 -0.00046669 0.00076195 5.8334e+05 2024-05-08 16:41:53,829 INFO [main.py:798]
{rank 0/64} MD step = 324400 step time: 00:00:00.165711 Performance: 69.469 ns/day 0.345 hours/ns 4.020 steps/s 2024-05-08 16:41:59,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324400 64880 161.05 22.687 17651 -17628 -17628 -0.00056194 -0.00051431 0.0007048 5.8358e+05 2024-05-08 16:42:15,413 INFO [main.py:798]
{rank 0/64} MD step = 324500 step time: 00:00:00.168432 Performance: 69.471 ns/day 0.345 hours/ns 4.020 steps/s 2024-05-08 16:42:23,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324500 64900 159.36 -222.54 17467 -17689 -17689 -0.00038097 -0.00045717 0.00064766 5.8368e+05 2024-05-08 16:42:39,480 INFO [main.py:798]
{rank 0/64} MD step = 324600 step time: 00:00:00.168410 Performance: 69.472 ns/day 0.345 hours/ns 4.020 steps/s 2024-05-08 16:42:47,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324600 64920 160.1 -227.06 17547 -17774 -17774 -0.00091434 -0.00047622 0.00060956 5.8386e+05 2024-05-08 16:43:02,458 INFO [main.py:798]
{rank 0/64} MD step = 324700 step time: 00:00:00.166247 Performance: 69.474 ns/day 0.345 hours/ns 4.020 steps/s 2024-05-08 16:43:12,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324700 64940 160.17 -140.07 17555 -17695 -17695 -0.00045717 -0.00049527 0.00024763 5.8402e+05 2024-05-08 16:43:27,204 INFO [main.py:798]
{rank 0/64} MD step = 324800 step time: 00:00:00.149362 Performance: 69.474 ns/day 0.345 hours/ns 4.020 steps/s 2024-05-08 16:43:36,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324800 64960 161.58 103.72 17710 -17606 -17606 -0.00068099 -0.00059051 0.00019049 5.8421e+05 2024-05-08 16:43:52,180 INFO [main.py:798]
{rank 0/64} MD step = 324900 step time: 00:00:00.159027 Performance: 69.474 ns/day 0.345 hours/ns 4.020 steps/s 2024-05-08 16:43:59,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 324900 64980 160.43 -44.881 17584 -17629 -17629 -0.00083814 -0.00087624 0.00076195 5.844e+05 2024-05-08 16:44:15,115 INFO [main.py:798]
{rank 0/64} MD step = 325000 step time: 00:00:00.158412 Performance: 69.475 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-08 16:44:22,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325000 65000 159.8 -232.02 17514 -17746 -17746 -0.00060956 -0.00051431 0.00040955 5.8458e+05 2024-05-08 16:44:38,534 INFO [main.py:798]
{rank 0/64} MD step = 325100 step time: 00:00:00.156654 Performance: 69.477 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-08 16:44:46,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325100 65020 159.96 -4.0691 17531 -17535 -17535 -0.00043812 -0.00060956 0.0006667 5.8472e+05 2024-05-08 16:45:02,190 INFO [main.py:798]
{rank 0/64} MD step = 325200 step time: 00:00:00.160750 Performance: 69.478 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-08 16:45:08,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325200 65040 159.09 -102.42 17436 -17539 -17539 -0.00038097 -0.00049527 0.00070004 5.849e+05 2024-05-08 16:45:24,049 INFO [main.py:798]
{rank 0/64} MD step = 325300 step time: 00:00:00.156280 Performance: 69.480 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-08 16:45:30,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325300 65060 159.31 -249.27 17461 -17710 -17710 -0.00081909 -0.00050479 0.0006667 5.8506e+05 2024-05-08 16:45:46,255 INFO [main.py:798]
{rank 0/64} MD step = 325400 step time: 00:00:00.190086 Performance: 69.483 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-08 16:45:52,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325400 65080 160.89 -170.83 17633 -17804 -17804 -0.00032383 -0.00060956 0.00062861 5.8527e+05 2024-05-08 16:46:08,797 INFO [main.py:798]
{rank 0/64} MD step = 325500 step time: 00:00:00.163446 Performance: 69.485 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-08 16:46:15,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325500 65100 163.02 -108.71 17867 -17976 -17976 -0.00053336 -0.00064766 -0.00020954 5.8549e+05 2024-05-08 16:46:30,835 INFO [main.py:798]
{rank 0/64} MD step = 325600 step time: 00:00:00.157300 Performance: 69.487 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-08 16:46:36,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325600 65120 160.14 -94.373 17552 -17646 -17646 -0.00087624 -0.00062861 0.00081909 5.8569e+05 2024-05-08 16:46:52,812 INFO [main.py:798]
{rank 0/64} MD step = 325700 step time: 00:00:00.158660 Performance: 69.489 ns/day 0.345 hours/ns 4.021 steps/s 2024-05-08 16:46:58,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325700 65140 160.68 -112.64 17611 -17724 -17724 -0.00045717 -0.00053336 0.00051431 5.8594e+05 2024-05-08 16:47:14,687 INFO [main.py:798]
{rank 0/64} MD step = 325800 step time: 00:00:00.162763 Performance: 69.492 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-08 16:47:20,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 158.85 -228.23 17410 -17638 -17638 -0.00060956 -0.00038097 0.00052384 5.8603e+05 2024-05-08 16:47:36,090 INFO [main.py:798]
{rank 0/64} MD step = 325900 step time: 00:00:00.158658 Performance: 69.495 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-08 16:47:43,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325900 65180 159.48 -142.93 17480 -17623 -17623 -0.00068575 -0.00038097 0.00083814 5.862e+05 2024-05-08 16:47:59,580 INFO [main.py:798]
{rank 0/64} MD step = 326000 step time: 00:00:00.157686 Performance: 69.496 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-08 16:48:06,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326000 65200 160.46 -297.41 17587 -17884 -17884 -0.00061908 -0.00060956 0.00034288 5.8635e+05 2024-05-08 16:48:23,362 INFO [main.py:798]
{rank 0/64} MD step = 326100 step time: 00:00:00.164435 Performance: 69.497 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-08 16:48:29,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326100 65220 160 6.339 17536 -17530 -17530 -0.00095243 -0.00068575 0.00045717 5.8659e+05 2024-05-08 16:48:45,201 INFO [main.py:798]
{rank 0/64} MD step = 326200 step time: 00:00:00.163388 Performance: 69.500 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-08 16:48:51,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326200 65240 160.9 -137.39 17635 -17772 -17772 -0.00043812 -0.00045717 3.8097e-05 5.8676e+05 2024-05-08 16:49:06,884 INFO [main.py:798]
{rank 0/64} MD step = 326300 step time: 00:00:00.165921 Performance: 69.502 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-08 16:49:12,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326300 65260 159.42 -233.27 17472 -17705 -17705 -0.00053336 -0.00083814 0.00038097 5.8692e+05 2024-05-08 16:49:28,407 INFO [main.py:798]
{rank 0/64} MD step = 326400 step time: 00:00:00.165180 Performance: 69.505 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-08 16:49:33,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326400 65280 160.97 -62.34 17642 -17705 -17705 -0.00032383 -0.00053336 0.00068575 5.8709e+05 2024-05-08 16:49:49,319 INFO [main.py:798]
{rank 0/64} MD step = 326500 step time: 00:00:00.142261 Performance: 69.509 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-08 16:49:56,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326500 65300 159.86 -111.48 17521 -17632 -17632 -0.00043812 -0.00053336 0.00034288 5.8728e+05 2024-05-08 16:50:12,558 INFO [main.py:798]
{rank 0/64} MD step = 326600 step time: 00:00:00.159314 Performance: 69.510 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-08 16:50:19,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326600 65320 159.47 -177.07 17478 -17655 -17655 -0.00099053 -0.00064766 0.00065718 5.8746e+05 2024-05-08 16:50:35,611 INFO [main.py:798]
{rank 0/64} MD step = 326700 step time: 00:00:00.155223 Performance: 69.512 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-08 16:50:46,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326700 65340 158.37 -155.91 17357 -17513 -17513 -0.00050955 -0.00087624 0.00045717 5.8768e+05 2024-05-08 16:51:05,065 INFO [main.py:798]
{rank 0/64} MD step = 326800 step time: 00:00:00.167698 Performance: 69.508 ns/day 0.345 hours/ns 4.022 steps/s 2024-05-08 16:51:11,047 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326800 65360 161.18 -211.4 17665 -17876 -17876 -0.00057146 -0.00089529 0.0006667 5.8785e+05 2024-05-08 16:51:26,972 INFO [main.py:798]
{rank 0/64} MD step = 326900 step time: 00:00:00.162024 Performance: 69.510 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-08 16:51:32,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326900 65380 161.76 -87.966 17729 -17817 -17817 -0.0007048 -0.00030478 0.00040002 5.88e+05 2024-05-08 16:51:48,556 INFO [main.py:798]
{rank 0/64} MD step = 327000 step time: 00:00:00.159247 Performance: 69.513 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-08 16:51:56,008 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327000 65400 159.75 -252.54 17509 -17762 -17762 -0.00076195 -0.00091434 0.00032383 5.8823e+05 2024-05-08 16:52:12,031 INFO [main.py:798]
{rank 0/64} MD step = 327100 step time: 00:00:00.169620 Performance: 69.514 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-08 16:52:18,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327100 65420 159.5 -281.05 17481 -17762 -17762 -0.00083814 -0.00080005 0.00063813 5.8839e+05 2024-05-08 16:52:34,001 INFO [main.py:798]
{rank 0/64} MD step = 327200 step time: 00:00:00.156642 Performance: 69.517 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-08 16:52:40,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327200 65440 159.58 -307.31 17490 -17797 -17797 -0.00060956 -0.00083814 0.00041907 5.8857e+05 2024-05-08 16:52:56,743 INFO [main.py:798]
{rank 0/64} MD step = 327300 step time: 00:00:00.164324 Performance: 69.518 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-08 16:53:02,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327300 65460 160.49 -166.71 17590 -17757 -17757 -0.00038097 -0.0010096 0.00038097 5.8874e+05 2024-05-08 16:53:18,356 INFO [main.py:798]
{rank 0/64} MD step = 327400 step time: 00:00:00.160662 Performance: 69.521 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-08 16:53:23,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327400 65480 162.16 232.01 17773 -17541 -17541 -0.00059051 -0.00057146 0.00038097 5.8892e+05 2024-05-08 16:53:39,609 INFO [main.py:798]
{rank 0/64} MD step = 327500 step time: 00:00:00.163326 Performance: 69.524 ns/day 0.345 hours/ns 4.023 steps/s 2024-05-08 16:53:45,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327500 65500 161 -75.146 17646 -17721 -17721 -0.00080957 -0.00062861 0.00094291 5.8911e+05 2024-05-08 16:54:01,111 INFO [main.py:798]
{rank 0/64} MD step = 327600 step time: 00:00:00.169754 Performance: 69.527 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-08 16:54:06,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327600 65520 157.59 -445.98 17272 -17718 -17718 -0.00087624 -0.00026668 0.00045717 5.8929e+05 2024-05-08 16:54:22,498 INFO [main.py:798]
{rank 0/64} MD step = 327700 step time: 00:00:00.164851 Performance: 69.530 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-08 16:54:28,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327700 65540 159.62 -144.35 17494 -17639 -17639 -0.00093339 -0.00038097 0.00030478 5.8949e+05 2024-05-08 16:54:44,302 INFO [main.py:798]
{rank 0/64} MD step = 327800 step time: 00:00:00.159093 Performance: 69.533 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-08 16:54:52,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327800 65560 162.6 12.835 17822 -17809 -17809 -0.0006667 -0.00092386 0.00045717 5.8963e+05 2024-05-08 16:55:08,771 INFO [main.py:798]
{rank 0/64} MD step = 327900 step time: 00:00:00.163733 Performance: 69.533 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-08 16:55:14,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327900 65580 158.19 -415.77 17338 -17753 -17753 -0.00087624 -0.0007048 0.00064766 5.8979e+05 2024-05-08 16:55:30,685 INFO [main.py:798]
{rank 0/64} MD step = 328000 step time: 00:00:00.176469 Performance: 69.536 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-08 16:55:36,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328000 65600 159.95 -327.54 17531 -17859 -17859 -0.00037145 -0.00068575 0.00080005 5.9002e+05 2024-05-08 16:55:52,161 INFO [main.py:798]
{rank 0/64} MD step = 328100 step time: 00:00:00.162465 Performance: 69.538 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-08 16:55:58,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328100 65620 157.02 -614.02 17210 -17824 -17824 -0.0006667 -0.00038097 0.00059051 5.9023e+05 2024-05-08 16:56:14,352 INFO [main.py:798]
{rank 0/64} MD step = 328200 step time: 00:00:00.167984 Performance: 69.541 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-08 16:56:22,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328200 65640 160.82 -30.411 17626 -17657 -17657 -0.00050479 -0.0007429 0.00049527 5.9037e+05 2024-05-08 16:56:37,382 INFO [main.py:798]
{rank 0/64} MD step = 328300 step time: 00:00:00.157316 Performance: 69.542 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-08 16:56:46,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328300 65660 159.92 -92.952 17527 -17620 -17620 -0.00047622 -0.00040002 0.00081909 5.9062e+05 2024-05-08 16:57:02,064 INFO [main.py:798]
{rank 0/64} MD step = 328400 step time: 00:00:00.148264 Performance: 69.542 ns/day 0.345 hours/ns 4.024 steps/s 2024-05-08 16:57:08,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328400 65680 158.65 -322.75 17388 -17711 -17711 -0.00091434 -0.00024763 0.00022858 5.908e+05 2024-05-08 16:57:24,308 INFO [main.py:798]
{rank 0/64} MD step = 328500 step time: 00:00:00.171084 Performance: 69.545 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-08 16:57:29,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328500 65700 159.91 -96.57 17526 -17623 -17623 -0.00072385 -0.0007429 0.00041907 5.91e+05 2024-05-08 16:57:44,431 INFO [main.py:798]
{rank 0/64} MD step = 328600 step time: 00:00:00.151903 Performance: 69.549 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-08 16:57:50,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328600 65720 159.89 -0.66506 17524 -17525 -17525 -0.00091434 -0.00085719 0.00065718 5.9119e+05 2024-05-08 16:58:06,548 INFO [main.py:798]
{rank 0/64} MD step = 328700 step time: 00:00:00.156934 Performance: 69.551 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-08 16:58:14,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328700 65740 160.36 -157.85 17576 -17734 -17734 -0.00053336 -0.00093339 0.00076195 5.9134e+05 2024-05-08 16:58:31,367 INFO [main.py:798]
{rank 0/64} MD step = 328800 step time: 00:00:00.159197 Performance: 69.551 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-08 16:58:37,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328800 65760 159.19 -255.33 17447 -17702 -17702 -0.00030478 -0.00045717 0.00077147 5.9154e+05 2024-05-08 16:58:53,600 INFO [main.py:798]
{rank 0/64} MD step = 328900 step time: 00:00:00.167374 Performance: 69.553 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-08 16:59:00,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328900 65780 160.77 -212.83 17620 -17833 -17833 -0.00062861 -0.00057146 0.0007048 5.9172e+05 2024-05-08 16:59:14,468 INFO [main.py:798]
{rank 0/64} MD step = 329000 step time: 00:00:00.154119 Performance: 69.557 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-08 16:59:21,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329000 65800 159.06 -321.09 17433 -17754 -17754 -0.00064766 -0.00045717 0.00076195 5.9189e+05 2024-05-08 16:59:36,798 INFO [main.py:798]
{rank 0/64} MD step = 329100 step time: 00:00:00.148152 Performance: 69.559 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-08 16:59:44,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329100 65820 159.07 -165.88 17434 -17600 -17600 -0.00089529 -0.00076195 0.00053336 5.9208e+05 2024-05-08 17:00:00,815 INFO [main.py:798]
{rank 0/64} MD step = 329200 step time: 00:00:00.169895 Performance: 69.559 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-08 17:00:08,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329200 65840 161.04 -51.194 17650 -17701 -17701 -0.00083814 -0.00048574 0.00076195 5.9228e+05 2024-05-08 17:00:25,160 INFO [main.py:798]
{rank 0/64} MD step = 329300 step time: 00:00:00.159061 Performance: 69.560 ns/day 0.345 hours/ns 4.025 steps/s 2024-05-08 17:00:32,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329300 65860 159.23 -176.93 17452 -17629 -17629 -0.00047622 -0.00053336 0.00037145 5.9249e+05 2024-05-08 17:00:48,118 INFO [main.py:798]
{rank 0/64} MD step = 329400 step time: 00:00:00.159822 Performance: 69.561 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-08 17:00:54,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329400 65880 159.43 -253.43 17474 -17727 -17727 -0.00045717 -0.00045717 0.00076195 5.9264e+05 2024-05-08 17:01:10,666 INFO [main.py:798]
{rank 0/64} MD step = 329500 step time: 00:00:00.164508 Performance: 69.563 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-08 17:01:16,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329500 65900 158.33 -220.68 17353 -17574 -17574 -0.00081909 -0.00081909 0.00064766 5.9278e+05 2024-05-08 17:01:31,972 INFO [main.py:798]
{rank 0/64} MD step = 329600 step time: 00:00:00.161188 Performance: 69.566 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-08 17:01:37,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329600 65920 158.06 -337.23 17324 -17661 -17661 -0.00034288 -0.0006667 0.00083814 5.9299e+05 2024-05-08 17:01:53,815 INFO [main.py:798]
{rank 0/64} MD step = 329700 step time: 00:00:00.161843 Performance: 69.569 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-08 17:01:59,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329700 65940 158.51 -251.11 17372 -17624 -17624 -0.0006667 -0.00055241 0.00076195 5.9316e+05 2024-05-08 17:02:15,309 INFO [main.py:798]
{rank 0/64} MD step = 329800 step time: 00:00:00.159755 Performance: 69.572 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-08 17:02:21,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329800 65960 160.82 -71.442 17626 -17698 -17698 -0.00015239 -0.00065718 0.00045717 5.9337e+05 2024-05-08 17:02:37,666 INFO [main.py:798]
{rank 0/64} MD step = 329900 step time: 00:00:00.161049 Performance: 69.574 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-08 17:02:44,461 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329900 65980 159.97 -313.43 17533 -17846 -17846 -0.00041907 -0.00083814 0.00060956 5.9349e+05 2024-05-08 17:03:00,307 INFO [main.py:798]
{rank 0/64} MD step = 330000 step time: 00:00:00.157214 Performance: 69.576 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-08 17:03:08,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330000 66000 157.97 -179.1 17314 -17493 -17493 -0.00072385 -0.00040002 0.0007429 5.937e+05 2024-05-08 17:03:23,679 INFO [main.py:798]
{rank 0/64} MD step = 330100 step time: 00:00:00.155805 Performance: 69.577 ns/day 0.345 hours/ns 4.026 steps/s 2024-05-08 17:03:27,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330100 66020 160.93 14.188 17639 -17624 -17624 -0.00068575 -0.00076195 0.00072385 5.9384e+05 2024-05-08 17:03:45,087 INFO [main.py:798]
{rank 0/64} MD step = 330200 step time: 00:00:00.153290 Performance: 69.580 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-08 17:03:52,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330200 66040 161.1 -40.668 17657 -17697 -17697 -0.00088576 -0.000781 0.00068575 5.9407e+05 2024-05-08 17:04:08,076 INFO [main.py:798]
{rank 0/64} MD step = 330300 step time: 00:00:00.157142 Performance: 69.581 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-08 17:04:19,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330300 66060 158.01 -339.66 17318 -17658 -17658 -0.00064766 -0.00072385 0.00095243 5.9424e+05 2024-05-08 17:04:34,915 INFO [main.py:798]
{rank 0/64} MD step = 330400 step time: 00:00:00.165014 Performance: 69.580 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-08 17:04:40,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330400 66080 159.57 -288.45 17489 -17777 -17777 -0.00083814 -0.00029525 0.00072385 5.9436e+05 2024-05-08 17:04:56,664 INFO [main.py:798]
{rank 0/64} MD step = 330500 step time: 00:00:00.165152 Performance: 69.582 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-08 17:05:02,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330500 66100 158.31 -289.02 17351 -17640 -17640 -0.00072385 -0.00060956 0.00033335 5.9456e+05 2024-05-08 17:05:19,039 INFO [main.py:798]
{rank 0/64} MD step = 330600 step time: 00:00:00.170453 Performance: 69.584 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-08 17:05:24,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330600 66120 161.27 -113.01 17675 -17788 -17788 -0.00097148 -0.00062861 0.00043812 5.9468e+05 2024-05-08 17:05:40,618 INFO [main.py:798]
{rank 0/64} MD step = 330700 step time: 00:00:00.163160 Performance: 69.587 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-08 17:05:46,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330700 66140 160.76 -356.26 17619 -17976 -17976 -0.00072385 -0.00076195 0.00034288 5.9488e+05 2024-05-08 17:06:02,232 INFO [main.py:798]
{rank 0/64} MD step = 330800 step time: 00:00:00.165834 Performance: 69.590 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-08 17:06:08,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330800 66160 159.82 -146.27 17516 -17662 -17662 -0.00068575 -0.0007048 0.00095243 5.9503e+05 2024-05-08 17:06:24,680 INFO [main.py:798]
{rank 0/64} MD step = 330900 step time: 00:00:00.165127 Performance: 69.592 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-08 17:06:31,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330900 66180 157.2 -499.06 17229 -17728 -17728 -0.00038097 -0.00087624 0.00080005 5.9521e+05 2024-05-08 17:06:47,019 INFO [main.py:798]
{rank 0/64} MD step = 331000 step time: 00:00:00.156142 Performance: 69.594 ns/day 0.345 hours/ns 4.027 steps/s 2024-05-08 17:06:54,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331000 66200 162.47 -31.783 17807 -17839 -17839 -0.00080005 -0.00068575 0.00085719 5.9543e+05 2024-05-08 17:07:09,954 INFO [main.py:798]
{rank 0/64} MD step = 331100 step time: 00:00:00.148650 Performance: 69.596 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-08 17:07:18,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331100 66220 161.01 -134.42 17647 -17781 -17781 -0.00062861 -0.00068575 0.00040002 5.9554e+05 2024-05-08 17:07:34,542 INFO [main.py:798]
{rank 0/64} MD step = 331200 step time: 00:00:00.167994 Performance: 69.596 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-08 17:07:42,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331200 66240 160.91 -311.39 17636 -17948 -17948 -0.00028573 -0.00049527 0.00060956 5.9578e+05 2024-05-08 17:07:58,035 INFO [main.py:798]
{rank 0/64} MD step = 331300 step time: 00:00:00.164175 Performance: 69.597 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-08 17:08:05,618 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331300 66260 161.03 -44.266 17649 -17694 -17694 -0.00059051 -0.0010286 0.00076195 5.9593e+05 2024-05-08 17:08:21,893 INFO [main.py:798]
{rank 0/64} MD step = 331400 step time: 00:00:00.164594 Performance: 69.598 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-08 17:08:30,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331400 66280 159.28 -262.91 17457 -17720 -17720 -0.00089529 -0.00068575 0.00097148 5.9608e+05 2024-05-08 17:08:46,731 INFO [main.py:798]
{rank 0/64} MD step = 331500 step time: 00:00:00.165775 Performance: 69.598 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-08 17:08:52,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331500 66300 159.17 -403.82 17445 -17849 -17849 -0.00080005 -0.00057146 0.00087624 5.9626e+05 2024-05-08 17:09:09,542 INFO [main.py:798]
{rank 0/64} MD step = 331600 step time: 00:00:00.171262 Performance: 69.600 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-08 17:09:15,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331600 66320 161.56 -31.796 17707 -17739 -17739 -0.00055241 -0.00060956 0.00076195 5.9649e+05 2024-05-08 17:09:32,008 INFO [main.py:798]
{rank 0/64} MD step = 331700 step time: 00:00:00.168848 Performance: 69.602 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-08 17:09:37,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331700 66340 162.2 76.745 17777 -17700 -17700 -0.00058099 -0.00072385 0.00072385 5.9667e+05 2024-05-08 17:09:53,308 INFO [main.py:798]
{rank 0/64} MD step = 331800 step time: 00:00:00.162746 Performance: 69.605 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-08 17:09:59,029 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331800 66360 160.94 114.55 17639 -17524 -17524 -0.00068575 -0.00060956 0.000781 5.9684e+05 2024-05-08 17:10:14,761 INFO [main.py:798]
{rank 0/64} MD step = 331900 step time: 00:00:00.165792 Performance: 69.607 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-08 17:10:19,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331900 66380 160.89 -69.328 17633 -17703 -17703 -0.000781 -0.00091434 0.00091434 5.9701e+05 2024-05-08 17:10:35,587 INFO [main.py:798]
{rank 0/64} MD step = 332000 step time: 00:00:00.164514 Performance: 69.611 ns/day 0.345 hours/ns 4.028 steps/s 2024-05-08 17:10:41,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332000 66400 159.77 -157.11 17511 -17668 -17668 -0.00064766 -0.00060956 0.00081909 5.9718e+05 2024-05-08 17:10:57,382 INFO [main.py:798]
{rank 0/64} MD step = 332100 step time: 00:00:00.176083 Performance: 69.613 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-08 17:11:08,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332100 66420 157.74 -465.04 17289 -17754 -17754 -0.00064766 -0.00059051 0.0010858 5.9737e+05 2024-05-08 17:11:22,981 INFO [main.py:798]
{rank 0/64} MD step = 332200 step time: 00:00:00.170645 Performance: 69.613 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-08 17:11:30,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332200 66440 159.51 32.529 17482 -17450 -17450 -0.0006667 -0.000781 0.00060956 5.9758e+05 2024-05-08 17:11:45,703 INFO [main.py:798]
{rank 0/64} MD step = 332300 step time: 00:00:00.162641 Performance: 69.614 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-08 17:11:52,118 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332300 66460 160.04 -181.38 17540 -17722 -17722 -0.00087624 -0.00090481 0.00043812 5.9771e+05 2024-05-08 17:12:07,805 INFO [main.py:798]
{rank 0/64} MD step = 332400 step time: 00:00:00.163042 Performance: 69.617 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-08 17:12:14,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332400 66480 159.42 74.89 17473 -17398 -17398 -0.00059051 -0.00057146 0.00068575 5.9783e+05 2024-05-08 17:12:30,199 INFO [main.py:798]
{rank 0/64} MD step = 332500 step time: 00:00:00.166571 Performance: 69.619 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-08 17:12:35,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332500 66500 162.65 185.24 17827 -17642 -17642 -0.00092386 -0.00083814 0.00087624 5.9798e+05 2024-05-08 17:12:51,526 INFO [main.py:798]
{rank 0/64} MD step = 332600 step time: 00:00:00.146610 Performance: 69.622 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-08 17:12:57,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332600 66520 160.1 -107.05 17547 -17654 -17654 -0.0006667 -0.0007048 0.00032383 5.9822e+05 2024-05-08 17:13:13,847 INFO [main.py:798]
{rank 0/64} MD step = 332700 step time: 00:00:00.150007 Performance: 69.624 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-08 17:13:19,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332700 66540 158.29 -234.08 17349 -17583 -17583 -0.00022858 -0.00053336 0.00072385 5.9842e+05 2024-05-08 17:13:36,033 INFO [main.py:798]
{rank 0/64} MD step = 332800 step time: 00:00:00.153565 Performance: 69.626 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-08 17:13:41,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332800 66560 157.93 -311.87 17309 -17621 -17621 -0.00080005 -0.00095243 0.00053336 5.9859e+05 2024-05-08 17:13:57,660 INFO [main.py:798]
{rank 0/64} MD step = 332900 step time: 00:00:00.154186 Performance: 69.629 ns/day 0.345 hours/ns 4.029 steps/s 2024-05-08 17:14:03,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332900 66580 159.27 -341.92 17456 -17798 -17798 -0.00083814 -0.00026668 0.00060003 5.9877e+05 2024-05-08 17:14:19,566 INFO [main.py:798]
{rank 0/64} MD step = 333000 step time: 00:00:00.162178 Performance: 69.631 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-08 17:14:24,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333000 66600 161.05 -129.08 17652 -17781 -17781 -0.00076671 -0.00087624 0.00072385 5.9895e+05 2024-05-08 17:14:40,921 INFO [main.py:798]
{rank 0/64} MD step = 333100 step time: 00:00:00.159895 Performance: 69.634 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-08 17:14:46,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333100 66620 159.42 -41.871 17472 -17514 -17514 -0.00043812 -0.00062861 0.00047622 5.9916e+05 2024-05-08 17:15:02,351 INFO [main.py:798]
{rank 0/64} MD step = 333200 step time: 00:00:00.157866 Performance: 69.637 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-08 17:15:08,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333200 66640 161.47 223.61 17697 -17474 -17474 -0.00068575 -0.00060956 0.00077147 5.9928e+05 2024-05-08 17:15:24,366 INFO [main.py:798]
{rank 0/64} MD step = 333300 step time: 00:00:00.150110 Performance: 69.639 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-08 17:15:31,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333300 66660 158.96 -346.57 17423 -17769 -17769 -0.00036193 -0.00044764 0.00064766 5.9944e+05 2024-05-08 17:15:47,438 INFO [main.py:798]
{rank 0/64} MD step = 333400 step time: 00:00:00.151248 Performance: 69.641 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-08 17:15:54,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333400 66680 160.38 -91.578 17577 -17669 -17669 -0.0010286 -0.00089529 0.00045717 5.9964e+05 2024-05-08 17:16:10,725 INFO [main.py:798]
{rank 0/64} MD step = 333500 step time: 00:00:00.148499 Performance: 69.642 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-08 17:16:17,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333500 66700 160.53 -180.97 17594 -17775 -17775 -0.00064766 -0.00093339 0.00043812 5.9981e+05 2024-05-08 17:16:33,398 INFO [main.py:798]
{rank 0/64} MD step = 333600 step time: 00:00:00.153520 Performance: 69.644 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-08 17:16:39,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333600 66720 159.62 -187.91 17494 -17682 -17682 -0.00058099 -0.00049527 0.00059051 5.9994e+05 2024-05-08 17:16:55,945 INFO [main.py:798]
{rank 0/64} MD step = 333700 step time: 00:00:00.155841 Performance: 69.646 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-08 17:17:01,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333700 66740 159.41 -173.14 17472 -17645 -17645 -0.00083814 -0.00053336 0.00043812 6.0013e+05 2024-05-08 17:17:17,960 INFO [main.py:798]
{rank 0/64} MD step = 333800 step time: 00:00:00.168427 Performance: 69.648 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-08 17:17:24,115 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333800 66760 157.74 -621.67 17288 -17910 -17910 -0.00076195 -0.00085719 0.00064766 6.0031e+05 2024-05-08 17:17:40,185 INFO [main.py:798]
{rank 0/64} MD step = 333900 step time: 00:00:00.156398 Performance: 69.650 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-08 17:17:46,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333900 66780 162.15 93.941 17772 -17678 -17678 -0.00057146 -0.00081909 0.00064766 6.0042e+05 2024-05-08 17:18:06,923 INFO [main.py:798]
{rank 0/64} MD step = 334000 step time: 00:00:00.159838 Performance: 69.649 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-08 17:18:13,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334000 66800 160.71 115.82 17614 -17499 -17499 -0.00068575 -0.0010477 0.00045717 6.0068e+05 2024-05-08 17:18:39,650 INFO [main.py:798]
{rank 0/64} MD step = 334100 step time: 00:00:00.162072 Performance: 69.642 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-08 17:18:44,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334100 66820 159.38 -113.6 17469 -17582 -17582 -0.00069528 -0.00085719 0.00095243 6.0089e+05 2024-05-08 17:19:01,202 INFO [main.py:798]
{rank 0/64} MD step = 334200 step time: 00:00:00.163026 Performance: 69.645 ns/day 0.345 hours/ns 4.030 steps/s 2024-05-08 17:19:06,365 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334200 66840 160.61 -32.339 17603 -17635 -17635 -0.0002524 -0.00072385 0.00068575 6.0106e+05 2024-05-08 17:19:22,932 INFO [main.py:798]
{rank 0/64} MD step = 334300 step time: 00:00:00.161778 Performance: 69.647 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-08 17:19:28,886 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334300 66860 158.56 -189.49 17378 -17568 -17568 -0.00083814 -0.00095243 0.000781 6.0119e+05 2024-05-08 17:19:44,939 INFO [main.py:798]
{rank 0/64} MD step = 334400 step time: 00:00:00.166091 Performance: 69.650 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-08 17:19:52,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334400 66880 159.8 -214.01 17514 -17728 -17728 -0.00091434 -0.00072385 0.00091434 6.0139e+05 2024-05-08 17:20:08,995 INFO [main.py:798]
{rank 0/64} MD step = 334500 step time: 00:00:00.162769 Performance: 69.650 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-08 17:20:15,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334500 66900 160.53 -45.157 17595 -17640 -17640 -0.00033335 -0.00080005 0.00047622 6.0154e+05 2024-05-08 17:20:30,973 INFO [main.py:798]
{rank 0/64} MD step = 334600 step time: 00:00:00.167813 Performance: 69.653 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-08 17:20:37,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334600 66920 162.86 17.172 17850 -17832 -17832 -0.00045717 -0.00032383 0.00060956 6.0172e+05 2024-05-08 17:20:53,578 INFO [main.py:798]
{rank 0/64} MD step = 334700 step time: 00:00:00.170836 Performance: 69.655 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-08 17:20:57,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334700 66940 160.02 -72.404 17539 -17611 -17611 -0.00060956 -0.00091434 0.00068575 6.0195e+05 2024-05-08 17:21:14,519 INFO [main.py:798]
{rank 0/64} MD step = 334800 step time: 00:00:00.161345 Performance: 69.658 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-08 17:21:20,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334800 66960 161.06 -57.368 17653 -17710 -17710 -0.00064766 -0.00049527 0.00034288 6.0208e+05 2024-05-08 17:21:36,092 INFO [main.py:798]
{rank 0/64} MD step = 334900 step time: 00:00:00.166472 Performance: 69.661 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-08 17:21:42,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334900 66980 157.99 -396.99 17316 -17713 -17713 -0.00076195 -0.00045717 0.000781 6.0227e+05 2024-05-08 17:21:58,026 INFO [main.py:798]
{rank 0/64} MD step = 335000 step time: 00:00:00.166473 Performance: 69.663 ns/day 0.345 hours/ns 4.031 steps/s 2024-05-08 17:22:02,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335000 67000 160.37 179.95 17577 -17397 -17397 -0.00076195 -0.00049527 0.00011429 6.0246e+05 2024-05-08 17:22:19,073 INFO [main.py:798]
{rank 0/64} MD step = 335100 step time: 00:00:00.164067 Performance: 69.666 ns/day 0.345 hours/ns 4.032 steps/s 2024-05-08 17:22:26,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335100 67020 158.9 -305.27 17416 -17721 -17721 -0.00051431 -0.00051431 0.00060956 6.0261e+05 2024-05-08 17:22:41,830 INFO [main.py:798]
{rank 0/64} MD step = 335200 step time: 00:00:00.161160 Performance: 69.668 ns/day 0.344 hours/ns 4.032 steps/s 2024-05-08 17:22:46,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335200 67040 161.88 40.197 17742 -17702 -17702 -0.00095243 -0.00076195 0.00038097 6.028e+05 2024-05-08 17:23:01,720 INFO [main.py:798]
{rank 0/64} MD step = 335300 step time: 00:00:00.144144 Performance: 69.672 ns/day 0.344 hours/ns 4.032 steps/s 2024-05-08 17:23:11,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335300 67060 159.97 -166.39 17533 -17699 -17699 -0.00019049 -0.00071433 0.00064766 6.0299e+05 2024-05-08 17:23:27,696 INFO [main.py:798]
{rank 0/64} MD step = 335400 step time: 00:00:00.158505 Performance: 69.671 ns/day 0.344 hours/ns 4.032 steps/s 2024-05-08 17:23:33,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335400 67080 160.65 -253.4 17608 -17861 -17861 -0.00048574 -0.00022858 0.00064766 6.0309e+05 2024-05-08 17:23:49,380 INFO [main.py:798]
{rank 0/64} MD step = 335500 step time: 00:00:00.156897 Performance: 69.674 ns/day 0.344 hours/ns 4.032 steps/s 2024-05-08 17:23:54,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335500 67100 158.85 -202.97 17410 -17613 -17613 -0.00068575 -0.00075242 0.00073337 6.0331e+05 2024-05-08 17:24:10,765 INFO [main.py:798]
{rank 0/64} MD step = 335600 step time: 00:00:00.162507 Performance: 69.676 ns/day 0.344 hours/ns 4.032 steps/s 2024-05-08 17:24:17,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335600 67120 159.99 -380.29 17535 -17915 -17915 -0.00060956 -0.00045717 0.00015239 6.0344e+05 2024-05-08 17:24:34,024 INFO [main.py:798]
{rank 0/64} MD step = 335700 step time: 00:00:00.157423 Performance: 69.678 ns/day 0.344 hours/ns 4.032 steps/s 2024-05-08 17:24:40,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335700 67140 158.22 -297.82 17341 -17639 -17639 -0.00034288 -0.00050479 0.00064766 6.0366e+05 2024-05-08 17:24:56,890 INFO [main.py:798]
{rank 0/64} MD step = 335800 step time: 00:00:00.158730 Performance: 69.679 ns/day 0.344 hours/ns 4.032 steps/s 2024-05-08 17:25:02,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335800 67160 161.13 50.488 17660 -17609 -17609 -0.00055241 -0.00045717 0.00040955 6.0385e+05 2024-05-08 17:25:18,420 INFO [main.py:798]
{rank 0/64} MD step = 335900 step time: 00:00:00.162470 Performance: 69.682 ns/day 0.344 hours/ns 4.033 steps/s 2024-05-08 17:25:23,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335900 67180 160.02 -30.386 17538 -17568 -17568 -0.00045717 -0.00057146 0.00043812 6.0402e+05 2024-05-08 17:25:39,664 INFO [main.py:798]
{rank 0/64} MD step = 336000 step time: 00:00:00.160440 Performance: 69.685 ns/day 0.344 hours/ns 4.033 steps/s 2024-05-08 17:25:45,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336000 67200 160.6 -13.883 17602 -17616 -17616 -0.0007429 -0.00051908 0.00089529 6.0417e+05 2024-05-08 17:26:01,404 INFO [main.py:798]
{rank 0/64} MD step = 336100 step time: 00:00:00.157117 Performance: 69.688 ns/day 0.344 hours/ns 4.033 steps/s 2024-05-08 17:26:08,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336100 67220 158.06 -377.95 17323 -17701 -17701 -0.00059051 -0.00062861 0.00057146 6.0433e+05 2024-05-08 17:26:24,759 INFO [main.py:798]
{rank 0/64} MD step = 336200 step time: 00:00:00.165612 Performance: 69.689 ns/day 0.344 hours/ns 4.033 steps/s 2024-05-08 17:26:30,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336200 67240 161.22 12.969 17670 -17657 -17657 -0.00052384 -0.00049527 0.00038097 6.0449e+05 2024-05-08 17:26:46,811 INFO [main.py:798]
{rank 0/64} MD step = 336300 step time: 00:00:00.165687 Performance: 69.691 ns/day 0.344 hours/ns 4.033 steps/s 2024-05-08 17:26:52,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336300 67260 160.92 -371.6 17637 -18008 -18008 -0.00040002 -0.00055241 0.00038097 6.0459e+05 2024-05-08 17:27:08,089 INFO [main.py:798]
{rank 0/64} MD step = 336400 step time: 00:00:00.165223 Performance: 69.694 ns/day 0.344 hours/ns 4.033 steps/s 2024-05-08 17:27:15,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336400 67280 161.29 -32.433 17678 -17710 -17710 -0.00087624 -0.00095243 0.00083814 6.0477e+05 2024-05-08 17:27:31,816 INFO [main.py:798]
{rank 0/64} MD step = 336500 step time: 00:00:00.161696 Performance: 69.695 ns/day 0.344 hours/ns 4.033 steps/s 2024-05-08 17:27:38,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336500 67300 157.26 -652.59 17236 -17889 -17889 -0.00091434 -0.00099053 0.00067623 6.0494e+05 2024-05-08 17:27:54,435 INFO [main.py:798]
{rank 0/64} MD step = 336600 step time: 00:00:00.161201 Performance: 69.697 ns/day 0.344 hours/ns 4.033 steps/s 2024-05-08 17:28:00,803 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336600 67320 159.09 -158.96 17437 -17596 -17596 -0.00049527 -0.00060956 0.00060956 6.0514e+05 2024-05-08 17:28:18,379 INFO [main.py:798]
{rank 0/64} MD step = 336700 step time: 00:00:00.163284 Performance: 69.697 ns/day 0.344 hours/ns 4.033 steps/s 2024-05-08 17:28:24,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336700 67340 161.36 25.125 17685 -17660 -17660 -0.00087624 -0.00080005 0.00053336 6.0531e+05 2024-05-08 17:28:40,384 INFO [main.py:798]
{rank 0/64} MD step = 336800 step time: 00:00:00.160507 Performance: 69.700 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:28:48,338 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336800 67360 160.53 -104.48 17594 -17698 -17698 -0.00099053 -0.0006667 0.00060956 6.055e+05 2024-05-08 17:29:04,435 INFO [main.py:798]
{rank 0/64} MD step = 336900 step time: 00:00:00.150730 Performance: 69.700 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:29:10,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336900 67380 163.34 293.9 17903 -17609 -17609 -0.00060956 -0.00073337 0.00034288 6.0564e+05 2024-05-08 17:29:26,858 INFO [main.py:798]
{rank 0/64} MD step = 337000 step time: 00:00:00.159210 Performance: 69.702 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:29:36,612 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337000 67400 162.48 147.68 17808 -17661 -17661 -0.00064766 -0.00060956 0.00072385 6.0582e+05 2024-05-08 17:29:52,472 INFO [main.py:798]
{rank 0/64} MD step = 337100 step time: 00:00:00.167114 Performance: 69.702 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:30:00,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337100 67420 161.36 71.646 17685 -17613 -17613 -0.00032383 -0.00072385 0.00072385 6.06e+05 2024-05-08 17:30:15,805 INFO [main.py:798]
{rank 0/64} MD step = 337200 step time: 00:00:00.158253 Performance: 69.703 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:30:22,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337200 67440 159.77 -188.55 17511 -17700 -17700 -0.00053336 -0.00080005 0.00068575 6.0616e+05 2024-05-08 17:30:38,022 INFO [main.py:798]
{rank 0/64} MD step = 337300 step time: 00:00:00.162489 Performance: 69.705 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:30:44,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337300 67460 159.15 -209.22 17443 -17652 -17652 -0.00062861 -0.00055241 0.00060956 6.0632e+05 2024-05-08 17:31:00,132 INFO [main.py:798]
{rank 0/64} MD step = 337400 step time: 00:00:00.158838 Performance: 69.707 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:31:06,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337400 67480 159.86 -210.23 17520 -17731 -17731 -0.00034288 -0.00080005 0.00045717 6.0649e+05 2024-05-08 17:31:22,291 INFO [main.py:798]
{rank 0/64} MD step = 337500 step time: 00:00:00.168228 Performance: 69.709 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:31:32,040 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337500 67500 158.6 -349.35 17382 -17732 -17732 -0.00030478 -0.00060956 0.00049527 6.067e+05 2024-05-08 17:31:47,761 INFO [main.py:798]
{rank 0/64} MD step = 337600 step time: 00:00:00.159430 Performance: 69.709 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:31:54,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337600 67520 158.16 -264.94 17334 -17599 -17599 -0.00060956 -0.0003524 0.00030478 6.0684e+05 2024-05-08 17:32:10,130 INFO [main.py:798]
{rank 0/64} MD step = 337700 step time: 00:00:00.162293 Performance: 69.711 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:32:15,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337700 67540 159.08 -279.84 17436 -17716 -17716 -0.00080957 -0.00080005 0.00038097 6.0697e+05 2024-05-08 17:32:31,730 INFO [main.py:798]
{rank 0/64} MD step = 337800 step time: 00:00:00.164844 Performance: 69.714 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:32:38,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337800 67560 158.72 -460.77 17395 -17856 -17856 -0.00097148 -0.00038097 0.00068575 6.071e+05 2024-05-08 17:32:54,045 INFO [main.py:798]
{rank 0/64} MD step = 337900 step time: 00:00:00.150444 Performance: 69.716 ns/day 0.344 hours/ns 4.034 steps/s 2024-05-08 17:32:59,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337900 67580 158.77 -211.9 17402 -17614 -17614 -0.00032383 -0.00086672 0.00068575 6.0728e+05 2024-05-08 17:33:15,990 INFO [main.py:798]
{rank 0/64} MD step = 338000 step time: 00:00:00.161340 Performance: 69.718 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:33:22,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338000 67600 160.95 -167.56 17640 -17808 -17808 -0.00055241 -0.00095243 0.00079052 6.0747e+05 2024-05-08 17:33:38,290 INFO [main.py:798]
{rank 0/64} MD step = 338100 step time: 00:00:00.163078 Performance: 69.720 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:33:45,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338100 67620 160.58 -92.772 17600 -17693 -17693 -0.00041907 -0.00081909 0.00049527 6.0764e+05 2024-05-08 17:34:01,641 INFO [main.py:798]
{rank 0/64} MD step = 338200 step time: 00:00:00.160887 Performance: 69.721 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:34:07,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338200 67640 159.12 -136.82 17440 -17577 -17577 -0.00079052 -0.00087624 0.00097148 6.0781e+05 2024-05-08 17:34:23,627 INFO [main.py:798]
{rank 0/64} MD step = 338300 step time: 00:00:00.162484 Performance: 69.724 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:34:29,308 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338300 67660 161.18 -21.409 17665 -17687 -17687 -0.00049527 -0.00053336 0.00040955 6.0799e+05 2024-05-08 17:34:45,288 INFO [main.py:798]
{rank 0/64} MD step = 338400 step time: 00:00:00.169593 Performance: 69.726 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:34:51,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338400 67680 157.31 -304.66 17242 -17546 -17546 -0.00093339 -0.00053336 0.00068575 6.0819e+05 2024-05-08 17:35:07,018 INFO [main.py:798]
{rank 0/64} MD step = 338500 step time: 00:00:00.163902 Performance: 69.729 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:35:12,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338500 67700 160.46 50.203 17586 -17536 -17536 -0.00054765 -0.00041907 0.00081671 6.0835e+05 2024-05-08 17:35:28,676 INFO [main.py:798]
{rank 0/64} MD step = 338600 step time: 00:00:00.169609 Performance: 69.731 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:35:35,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338600 67720 160.15 -178.26 17553 -17731 -17731 -0.00085719 -0.00076195 0.00047146 6.0851e+05 2024-05-08 17:35:51,344 INFO [main.py:798]
{rank 0/64} MD step = 338700 step time: 00:00:00.168729 Performance: 69.733 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:35:55,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338700 67740 162.31 199.09 17789 -17590 -17590 -0.00096196 -0.00080005 0.00068575 6.0872e+05 2024-05-08 17:36:13,069 INFO [main.py:798]
{rank 0/64} MD step = 338800 step time: 00:00:00.163959 Performance: 69.736 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-08 17:36:19,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338800 67760 161.27 -184.31 17675 -17859 -17859 -0.00064766 -0.00091434 0.00085719 6.0889e+05 2024-05-08 17:36:35,005 INFO [main.py:798]
{rank 0/64} MD step = 338900 step time: 00:00:00.161825 Performance: 69.738 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-08 17:36:51,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338900 67780 156.39 -609.88 17141 -17751 -17751 -0.00060956 -0.00059051 0.00045717 6.0911e+05 2024-05-08 17:37:07,965 INFO [main.py:798]
{rank 0/64} MD step = 339000 step time: 00:00:00.158042 Performance: 69.731 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:37:14,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339000 67800 159.96 -229.98 17532 -17762 -17762 -0.00072385 -0.00091434 0.00072385 6.0931e+05 2024-05-08 17:37:36,579 INFO [main.py:798]
{rank 0/64} MD step = 339100 step time: 00:00:00.163371 Performance: 69.728 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:37:42,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339100 67820 161.18 53.73 17666 -17612 -17612 -0.00072385 -0.00081909 0.00038097 6.0948e+05 2024-05-08 17:37:58,634 INFO [main.py:798]
{rank 0/64} MD step = 339200 step time: 00:00:00.158866 Performance: 69.730 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:38:04,266 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339200 67840 158.31 -305.04 17351 -17656 -17656 -0.00053336 -0.00034288 0.00062861 6.097e+05 2024-05-08 17:38:23,237 INFO [main.py:798]
{rank 0/64} MD step = 339300 step time: 00:00:00.157612 Performance: 69.730 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:38:30,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339300 67860 159.17 -244.59 17445 -17690 -17690 -0.00057146 -0.00062861 7.6195e-05 6.0983e+05 2024-05-08 17:38:47,372 INFO [main.py:798]
{rank 0/64} MD step = 339400 step time: 00:00:00.163155 Performance: 69.731 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:38:52,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339400 67880 161.75 129.84 17728 -17598 -17598 -0.00036193 -0.0006667 0.00076195 6.1006e+05 2024-05-08 17:39:09,546 INFO [main.py:798]
{rank 0/64} MD step = 339500 step time: 00:00:00.164999 Performance: 69.733 ns/day 0.344 hours/ns 4.035 steps/s 2024-05-08 17:39:15,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339500 67900 159.51 -242.43 17483 -17725 -17725 -0.00034288 -0.00046669 0.00068575 6.1019e+05 2024-05-08 17:39:32,535 INFO [main.py:798]
{rank 0/64} MD step = 339600 step time: 00:00:00.162994 Performance: 69.735 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-08 17:39:38,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339600 67920 158.89 -320.39 17415 -17735 -17735 -0.00080005 -0.0004286 0.00085719 6.103e+05 2024-05-08 17:39:54,474 INFO [main.py:798]
{rank 0/64} MD step = 339700 step time: 00:00:00.162047 Performance: 69.737 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-08 17:39:59,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339700 67940 160.96 72.404 17641 -17568 -17568 -0.00041907 -0.00056194 0.00060956 6.1047e+05 2024-05-08 17:40:16,280 INFO [main.py:798]
{rank 0/64} MD step = 339800 step time: 00:00:00.196625 Performance: 69.739 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-08 17:40:22,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339800 67960 160.73 44.786 17616 -17572 -17572 -0.00083814 -0.00057146 0.00034288 6.1065e+05 2024-05-08 17:40:38,880 INFO [main.py:798]
{rank 0/64} MD step = 339900 step time: 00:00:00.158778 Performance: 69.741 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-08 17:40:44,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339900 67980 158.59 -118.89 17381 -17500 -17500 -0.00032383 -0.00064766 0.00076195 6.1086e+05 2024-05-08 17:41:00,562 INFO [main.py:798]
{rank 0/64} MD step = 340000 step time: 00:00:00.164225 Performance: 69.744 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-08 17:41:04,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340000 68000 160.94 53.827 17639 -17585 -17585 -0.00045717 -0.00041907 0.00041907 6.1105e+05 2024-05-08 17:41:22,728 INFO [main.py:798]
{rank 0/64} MD step = 340100 step time: 00:00:00.167008 Performance: 69.746 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-08 17:41:29,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340100 68020 161.56 53.94 17708 -17654 -17654 -0.00091434 -0.00058099 0.00076195 6.1119e+05 2024-05-08 17:41:45,493 INFO [main.py:798]
{rank 0/64} MD step = 340200 step time: 00:00:00.161347 Performance: 69.748 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-08 17:41:50,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340200 68040 158.75 -192.52 17400 -17592 -17592 -0.00087624 -0.00034288 0.00057146 6.1137e+05 2024-05-08 17:42:06,847 INFO [main.py:798]
{rank 0/64} MD step = 340300 step time: 00:00:00.164397 Performance: 69.750 ns/day 0.344 hours/ns 4.036 steps/s 2024-05-08 17:42:11,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340300 68060 162.49 156.34 17809 -17652 -17652 -0.00049527 -0.00095243 0.00059051 6.1158e+05 2024-05-08 17:42:27,284 INFO [main.py:798]
{rank 0/64} MD step = 340400 step time: 00:00:00.163136 Performance: 69.754 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:42:33,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340400 68080 159.22 -309.89 17451 -17761 -17761 -0.00069528 -0.00076195 0.00041907 6.1175e+05 2024-05-08 17:42:49,380 INFO [main.py:798]
{rank 0/64} MD step = 340500 step time: 00:00:00.163911 Performance: 69.756 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:42:54,995 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340500 68100 159.18 -247.08 17446 -17694 -17694 -0.00053336 -0.00057146 0.00059051 6.1191e+05 2024-05-08 17:43:10,994 INFO [main.py:798]
{rank 0/64} MD step = 340600 step time: 00:00:00.164840 Performance: 69.759 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:43:18,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340600 68120 159.43 -382.74 17473 -17856 -17856 -0.00053336 -0.00068575 0.00068575 6.1208e+05 2024-05-08 17:43:33,357 INFO [main.py:798]
{rank 0/64} MD step = 340700 step time: 00:00:00.157600 Performance: 69.761 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:43:47,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340700 68140 161.28 -40.225 17676 -17716 -17716 -0.00076195 -0.0007048 0.00045717 6.1229e+05 2024-05-08 17:44:02,860 INFO [main.py:798]
{rank 0/64} MD step = 340800 step time: 00:00:00.160091 Performance: 69.757 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:44:11,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340800 68160 160.67 129.01 17610 -17481 -17481 -0.00045717 -0.00060956 0.00053336 6.1248e+05 2024-05-08 17:44:26,442 INFO [main.py:798]
{rank 0/64} MD step = 340900 step time: 00:00:00.175951 Performance: 69.758 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:44:37,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340900 68180 157.96 -456.81 17313 -17770 -17770 -0.0010096 -0.00047622 0.00049527 6.1263e+05 2024-05-08 17:44:53,527 INFO [main.py:798]
{rank 0/64} MD step = 341000 step time: 00:00:00.163713 Performance: 69.756 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:45:04,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341000 68200 158.61 -206.12 17384 -17590 -17590 -0.00068575 -0.00095243 0.00041907 6.1282e+05 2024-05-08 17:45:20,678 INFO [main.py:798]
{rank 0/64} MD step = 341100 step time: 00:00:00.152550 Performance: 69.754 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:45:31,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341100 68220 160.39 -26.936 17579 -17606 -17606 -0.0007429 -0.00053336 0.00076195 6.13e+05 2024-05-08 17:45:47,568 INFO [main.py:798]
{rank 0/64} MD step = 341200 step time: 00:00:00.163848 Performance: 69.752 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:45:55,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341200 68240 159.54 -222 17485 -17707 -17707 -0.00068575 -0.00064766 0.00086672 6.1312e+05 2024-05-08 17:46:11,075 INFO [main.py:798]
{rank 0/64} MD step = 341300 step time: 00:00:00.162173 Performance: 69.753 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:46:17,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341300 68260 157.45 -597.47 17256 -17854 -17854 -0.00053336 -0.00064766 0.00068575 6.1328e+05 2024-05-08 17:46:32,857 INFO [main.py:798]
{rank 0/64} MD step = 341400 step time: 00:00:00.161521 Performance: 69.756 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:46:39,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341400 68280 158.89 -334 17414 -17748 -17748 -0.00076195 -0.00051431 0.00030478 6.1343e+05 2024-05-08 17:46:55,858 INFO [main.py:798]
{rank 0/64} MD step = 341500 step time: 00:00:00.162164 Performance: 69.757 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:47:02,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341500 68300 161.19 -22.729 17667 -17690 -17690 -0.00049527 -0.00095243 0.00080005 6.1361e+05 2024-05-08 17:47:18,180 INFO [main.py:798]
{rank 0/64} MD step = 341600 step time: 00:00:00.162499 Performance: 69.759 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:47:26,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341600 68320 159.08 -347.49 17436 -17783 -17783 -0.00076195 -0.00068575 0.00041907 6.1376e+05 2024-05-08 17:47:42,685 INFO [main.py:798]
{rank 0/64} MD step = 341700 step time: 00:00:00.160797 Performance: 69.759 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:47:48,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341700 68340 158.19 -293.65 17337 -17631 -17631 -0.00089529 -0.00049527 0.00076195 6.1396e+05 2024-05-08 17:48:04,267 INFO [main.py:798]
{rank 0/64} MD step = 341800 step time: 00:00:00.160681 Performance: 69.762 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:48:09,976 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341800 68360 160.7 -33.771 17613 -17647 -17647 -0.00037621 -0.00083814 9.5243e-05 6.1411e+05 2024-05-08 17:48:29,493 INFO [main.py:798]
{rank 0/64} MD step = 341900 step time: 00:00:00.161794 Performance: 69.762 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:48:38,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341900 68380 161.89 -213.87 17743 -17957 -17957 -0.00063813 -0.00049527 0.00057146 6.143e+05 2024-05-08 17:48:53,523 INFO [main.py:798]
{rank 0/64} MD step = 342000 step time: 00:00:00.151223 Performance: 69.762 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:49:00,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342000 68400 161.48 177.15 17698 -17521 -17521 -0.00034288 -0.00058099 0.00040955 6.1455e+05 2024-05-08 17:49:17,128 INFO [main.py:798]
{rank 0/64} MD step = 342100 step time: 00:00:00.156435 Performance: 69.763 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:49:23,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342100 68420 158.93 -243.26 17419 -17662 -17662 -0.00057146 -0.00069528 0.00060956 6.1474e+05 2024-05-08 17:49:40,133 INFO [main.py:798]
{rank 0/64} MD step = 342200 step time: 00:00:00.160978 Performance: 69.765 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:49:45,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342200 68440 159.66 -193.96 17499 -17693 -17693 -0.00080005 -0.00093339 0.0003905 6.1492e+05 2024-05-08 17:50:02,142 INFO [main.py:798]
{rank 0/64} MD step = 342300 step time: 00:00:00.154359 Performance: 69.767 ns/day 0.344 hours/ns 4.037 steps/s 2024-05-08 17:50:07,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342300 68460 159.71 -182.79 17504 -17687 -17687 -0.00087624 -0.00041907 0.00043812 6.1516e+05 2024-05-08 17:50:24,380 INFO [main.py:798]
{rank 0/64} MD step = 342400 step time: 00:00:00.154333 Performance: 69.769 ns/day 0.344 hours/ns 4.038 steps/s 2024-05-08 17:50:29,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342400 68480 160.62 -40.138 17604 -17644 -17644 -0.00047622 -0.00038097 0.00081909 6.1528e+05 2024-05-08 17:50:46,080 INFO [main.py:798]
{rank 0/64} MD step = 342500 step time: 00:00:00.158035 Performance: 69.772 ns/day 0.344 hours/ns 4.038 steps/s 2024-05-08 17:50:51,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342500 68500 161.1 -84.608 17657 -17741 -17741 -0.00038097 -0.00032383 0.00072385 6.1548e+05 2024-05-08 17:51:07,323 INFO [main.py:798]
{rank 0/64} MD step = 342600 step time: 00:00:00.151694 Performance: 69.774 ns/day 0.344 hours/ns 4.038 steps/s 2024-05-08 17:51:14,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342600 68520 161.19 -47.146 17667 -17714 -17714 -0.00057146 -0.00049527 0.00064766 6.1567e+05 2024-05-08 17:51:31,338 INFO [main.py:798]
{rank 0/64} MD step = 342700 step time: 00:00:00.156142 Performance: 69.775 ns/day 0.344 hours/ns 4.038 steps/s 2024-05-08 17:51:37,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342700 68540 160.33 -109.34 17573 -17682 -17682 -0.00059051 -0.00087624 0.00072385 6.1588e+05 2024-05-08 17:51:53,938 INFO [main.py:798]
{rank 0/64} MD step = 342800 step time: 00:00:00.159672 Performance: 69.777 ns/day 0.344 hours/ns 4.038 steps/s 2024-05-08 17:51:59,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342800 68560 160.29 -263.94 17568 -17832 -17832 -0.00034288 -0.00094291 0.00071433 6.1605e+05 2024-05-08 17:52:15,745 INFO [main.py:798]
{rank 0/64} MD step = 342900 step time: 00:00:00.163577 Performance: 69.779 ns/day 0.344 hours/ns 4.038 steps/s 2024-05-08 17:52:21,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342900 68580 161.56 -106.16 17707 -17813 -17813 -0.00072385 -0.00072385 0.0006667 6.1624e+05 2024-05-08 17:52:37,110 INFO [main.py:798]
{rank 0/64} MD step = 343000 step time: 00:00:00.164735 Performance: 69.782 ns/day 0.344 hours/ns 4.038 steps/s 2024-05-08 17:52:42,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343000 68600 160.1 -198.68 17547 -17746 -17746 -0.00038097 -0.00049527 0.00057146 6.1644e+05 2024-05-08 17:52:58,816 INFO [main.py:798]
{rank 0/64} MD step = 343100 step time: 00:00:00.162604 Performance: 69.785 ns/day 0.344 hours/ns 4.038 steps/s 2024-05-08 17:53:05,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343100 68620 159.3 -280.42 17460 -17740 -17740 -0.00068575 -0.00097148 0.0006667 6.1662e+05 2024-05-08 17:53:21,409 INFO [main.py:798]
{rank 0/64} MD step = 343200 step time: 00:00:00.163515 Performance: 69.786 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:53:26,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343200 68640 159.73 -273.43 17506 -17780 -17780 -0.0006667 -0.00089529 0.00053336 6.1681e+05 2024-05-08 17:53:42,523 INFO [main.py:798]
{rank 0/64} MD step = 343300 step time: 00:00:00.163528 Performance: 69.789 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:53:50,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343300 68660 161.71 15.595 17724 -17709 -17709 -0.00072385 -0.00080005 -5.7146e-05 6.1697e+05 2024-05-08 17:54:07,244 INFO [main.py:798]
{rank 0/64} MD step = 343400 step time: 00:00:00.154333 Performance: 69.789 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:54:15,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343400 68680 160.73 108.15 17616 -17508 -17508 -0.00057146 -0.00076195 0.00045717 6.1718e+05 2024-05-08 17:54:32,372 INFO [main.py:798]
{rank 0/64} MD step = 343500 step time: 00:00:00.166671 Performance: 69.789 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:54:37,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343500 68700 158.68 -290.19 17391 -17682 -17682 -0.0007048 -0.00054289 0.00099053 6.1735e+05 2024-05-08 17:54:54,752 INFO [main.py:798]
{rank 0/64} MD step = 343600 step time: 00:00:00.160333 Performance: 69.791 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:54:59,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343600 68720 159.64 -383.55 17497 -17881 -17881 -0.00076195 -0.00034288 0.00072385 6.1749e+05 2024-05-08 17:55:16,029 INFO [main.py:798]
{rank 0/64} MD step = 343700 step time: 00:00:00.156653 Performance: 69.794 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:55:24,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343700 68740 158.5 -332.84 17372 -17705 -17705 -0.00059051 -0.00057146 0.00038097 6.1771e+05 2024-05-08 17:55:40,517 INFO [main.py:798]
{rank 0/64} MD step = 343800 step time: 00:00:00.148951 Performance: 69.794 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:55:49,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343800 68760 159.92 -211.02 17528 -17739 -17739 -0.00081909 -0.00062861 0.00087624 6.1786e+05 2024-05-08 17:56:05,724 INFO [main.py:798]
{rank 0/64} MD step = 343900 step time: 00:00:00.157156 Performance: 69.794 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:56:13,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343900 68780 160.54 -177.61 17595 -17773 -17773 -0.00064766 -0.00092386 0.00099053 6.18e+05 2024-05-08 17:56:29,158 INFO [main.py:798]
{rank 0/64} MD step = 344000 step time: 00:00:00.154824 Performance: 69.795 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:56:38,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344000 68800 162.11 -5.8015 17767 -17773 -17773 -0.0010667 -0.00057146 0.00057146 6.1819e+05 2024-05-08 17:56:53,338 INFO [main.py:798]
{rank 0/64} MD step = 344100 step time: 00:00:00.158236 Performance: 69.795 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:56:59,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344100 68820 160.22 -162.57 17560 -17723 -17723 -0.00034288 -0.00068575 0.0007429 6.1835e+05 2024-05-08 17:57:15,140 INFO [main.py:798]
{rank 0/64} MD step = 344200 step time: 00:00:00.164414 Performance: 69.798 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:57:21,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344200 68840 160.25 -35.258 17564 -17599 -17599 -0.00045717 -0.00026668 0.00060956 6.1855e+05 2024-05-08 17:57:37,842 INFO [main.py:798]
{rank 0/64} MD step = 344300 step time: 00:00:00.174726 Performance: 69.799 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:57:44,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344300 68860 159.23 -278.97 17452 -17730 -17730 -0.00030478 -0.00049527 0.00060956 6.1874e+05 2024-05-08 17:58:00,691 INFO [main.py:798]
{rank 0/64} MD step = 344400 step time: 00:00:00.160528 Performance: 69.801 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-08 17:58:06,307 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344400 68880 158.98 -214.38 17424 -17639 -17639 -0.00081909 -0.00072385 0.00030478 6.1888e+05 2024-05-08 17:58:22,605 INFO [main.py:798]
{rank 0/64} MD step = 344500 step time: 00:00:00.164610 Performance: 69.803 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 17:58:28,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344500 68900 159.92 -22.864 17527 -17550 -17550 -0.00026668 -0.00030478 0.00049527 6.1906e+05 2024-05-08 17:58:44,697 INFO [main.py:798]
{rank 0/64} MD step = 344600 step time: 00:00:00.178347 Performance: 69.806 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 17:58:49,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344600 68920 162.98 107.18 17863 -17756 -17756 -0.00051431 -0.000781 0.00088576 6.1921e+05 2024-05-08 17:59:07,025 INFO [main.py:798]
{rank 0/64} MD step = 344700 step time: 00:00:00.159769 Performance: 69.808 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 17:59:12,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344700 68940 160.27 -49.834 17566 -17616 -17616 -0.00038097 -0.00082862 0.00064766 6.1937e+05 2024-05-08 17:59:29,427 INFO [main.py:798]
{rank 0/64} MD step = 344800 step time: 00:00:00.165221 Performance: 69.809 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 17:59:38,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344800 68960 159.81 -206.11 17516 -17722 -17722 -0.00068575 -0.00055241 0.00064766 6.1958e+05 2024-05-08 17:59:54,851 INFO [main.py:798]
{rank 0/64} MD step = 344900 step time: 00:00:00.163359 Performance: 69.809 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 18:00:00,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344900 68980 161.71 -10.387 17723 -17734 -17734 -0.00057146 -0.00049527 0.00022858 6.1974e+05 2024-05-08 18:00:16,546 INFO [main.py:798]
{rank 0/64} MD step = 345000 step time: 00:00:00.162747 Performance: 69.811 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 18:00:23,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345000 69000 161.65 141.66 17717 -17575 -17575 -0.0007048 -0.00040002 0.00053336 6.1992e+05 2024-05-08 18:00:39,086 INFO [main.py:798]
{rank 0/64} MD step = 345100 step time: 00:00:00.163104 Performance: 69.813 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 18:00:54,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345100 69020 160.05 -422.37 17542 -17964 -17964 -0.00093339 -0.00061908 0.00083814 6.2006e+05 2024-05-08 18:01:09,724 INFO [main.py:798]
{rank 0/64} MD step = 345200 step time: 00:00:00.156879 Performance: 69.808 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 18:01:17,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345200 69040 161.04 124.27 17650 -17526 -17526 -0.00059051 -0.00083814 0.00071433 6.2021e+05 2024-05-08 18:01:32,958 INFO [main.py:798]
{rank 0/64} MD step = 345300 step time: 00:00:00.158457 Performance: 69.810 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 18:01:39,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345300 69060 159.26 -344.3 17455 -17799 -17799 -0.00081909 -0.0005667 0.00045717 6.2039e+05 2024-05-08 18:01:56,060 INFO [main.py:798]
{rank 0/64} MD step = 345400 step time: 00:00:00.159313 Performance: 69.811 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 18:02:01,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345400 69080 159.42 -187.19 17472 -17660 -17660 -0.0010096 -0.00072385 0.00034288 6.2051e+05 2024-05-08 18:02:17,683 INFO [main.py:798]
{rank 0/64} MD step = 345500 step time: 00:00:00.160851 Performance: 69.814 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 18:02:26,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345500 69100 159.48 -97.152 17479 -17576 -17576 -0.00087624 -0.00064766 0.00089529 6.207e+05 2024-05-08 18:02:42,653 INFO [main.py:798]
{rank 0/64} MD step = 345600 step time: 00:00:00.161745 Performance: 69.813 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 18:02:49,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345600 69120 157.02 -414.67 17210 -17625 -17625 -0.00072385 -0.00087624 0.00072385 6.2088e+05 2024-05-08 18:03:06,005 INFO [main.py:798]
{rank 0/64} MD step = 345700 step time: 00:00:00.158676 Performance: 69.814 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 18:03:12,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345700 69140 158.44 -280.88 17366 -17647 -17647 -0.00038097 -0.0010286 0.00057146 6.2109e+05 2024-05-08 18:03:28,185 INFO [main.py:798]
{rank 0/64} MD step = 345800 step time: 00:00:00.159137 Performance: 69.817 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 18:03:34,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345800 69160 162.55 98.709 17815 -17717 -17717 -0.00040002 -0.00072385 0.0011048 6.2132e+05 2024-05-08 18:03:50,283 INFO [main.py:798]
{rank 0/64} MD step = 345900 step time: 00:00:00.153170 Performance: 69.819 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-08 18:03:56,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 345900 69180 160.57 -192.28 17598 -17790 -17790 -0.00045717 -0.00049527 0.00083814 6.2146e+05 2024-05-08 18:04:11,919 INFO [main.py:798]
{rank 0/64} MD step = 346000 step time: 00:00:00.161354 Performance: 69.821 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:04:20,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346000 69200 160.6 8.6872 17603 -17594 -17594 -0.00045717 -0.00067623 0.00057146 6.2166e+05 2024-05-08 18:04:36,347 INFO [main.py:798]
{rank 0/64} MD step = 346100 step time: 00:00:00.202394 Performance: 69.822 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:04:42,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346100 69220 159.7 -144.21 17503 -17647 -17647 -0.00055241 -0.00050479 0.00082386 6.218e+05 2024-05-08 18:04:58,475 INFO [main.py:798]
{rank 0/64} MD step = 346200 step time: 00:00:00.156021 Performance: 69.824 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:05:05,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346200 69240 160.6 -5.1091 17602 -17607 -17607 -0.00083814 -0.00087624 0.00076195 6.2194e+05 2024-05-08 18:05:21,941 INFO [main.py:798]
{rank 0/64} MD step = 346300 step time: 00:00:00.167897 Performance: 69.825 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:05:27,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346300 69260 160.95 -88.149 17640 -17728 -17728 -0.00080005 -0.00030478 0.00024763 6.2213e+05 2024-05-08 18:05:43,287 INFO [main.py:798]
{rank 0/64} MD step = 346400 step time: 00:00:00.157667 Performance: 69.827 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:05:50,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346400 69280 160.46 -157.34 17586 -17744 -17744 -0.00045717 -0.00040002 0.00045717 6.2229e+05 2024-05-08 18:06:05,905 INFO [main.py:798]
{rank 0/64} MD step = 346500 step time: 00:00:00.159874 Performance: 69.829 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:06:13,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346500 69300 158.99 -178.47 17425 -17604 -17604 -0.00076195 -0.00060956 0.00095243 6.2251e+05 2024-05-08 18:06:29,045 INFO [main.py:798]
{rank 0/64} MD step = 346600 step time: 00:00:00.159536 Performance: 69.831 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:06:38,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346600 69320 160.28 -95.483 17567 -17663 -17663 -0.00055241 -0.00041907 0.00083814 6.2264e+05 2024-05-08 18:06:53,722 INFO [main.py:798]
{rank 0/64} MD step = 346700 step time: 00:00:00.159075 Performance: 69.831 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:07:00,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346700 69340 157.46 -345.86 17258 -17604 -17604 -0.00045717 -0.000781 0.0007429 6.2281e+05 2024-05-08 18:07:16,581 INFO [main.py:798]
{rank 0/64} MD step = 346800 step time: 00:00:00.156857 Performance: 69.832 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:07:23,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346800 69360 158.9 -278.26 17415 -17693 -17693 -0.00051431 -0.00068575 0.00038097 6.2299e+05 2024-05-08 18:07:39,857 INFO [main.py:798]
{rank 0/64} MD step = 346900 step time: 00:00:00.168558 Performance: 69.833 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:07:49,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346900 69380 157.58 -619.77 17271 -17891 -17891 -0.00060956 -0.00064766 0.00053336 6.2312e+05 2024-05-08 18:08:05,444 INFO [main.py:798]
{rank 0/64} MD step = 347000 step time: 00:00:00.167780 Performance: 69.833 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:08:11,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347000 69400 156.5 -444.06 17153 -17597 -17597 -0.00060956 -0.00064766 0.000781 6.2337e+05 2024-05-08 18:08:27,025 INFO [main.py:798]
{rank 0/64} MD step = 347100 step time: 00:00:00.160858 Performance: 69.835 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-08 18:08:31,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347100 69420 159.92 -297.44 17527 -17825 -17825 -0.00045717 -0.00072385 0.0006667 6.2353e+05 2024-05-08 18:08:47,921 INFO [main.py:798]
{rank 0/64} MD step = 347200 step time: 00:00:00.166036 Performance: 69.838 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:08:55,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347200 69440 159.9 -426.22 17525 -17952 -17952 -0.00091434 -0.0007429 0.00060956 6.2371e+05 2024-05-08 18:09:12,679 INFO [main.py:798]
{rank 0/64} MD step = 347300 step time: 00:00:00.177826 Performance: 69.838 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:09:19,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347300 69460 161.11 199.49 17658 -17459 -17459 -0.00087624 -0.00060956 0.00069528 6.2396e+05 2024-05-08 18:09:36,417 INFO [main.py:798]
{rank 0/64} MD step = 347400 step time: 00:00:00.169139 Performance: 69.839 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:09:45,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347400 69480 159.19 -181.96 17448 -17630 -17630 -0.00051431 -0.00034288 0.00053336 6.2414e+05 2024-05-08 18:10:02,603 INFO [main.py:798]
{rank 0/64} MD step = 347500 step time: 00:00:00.163648 Performance: 69.838 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:10:10,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347500 69500 160.28 -157.68 17567 -17724 -17724 -0.00095243 -0.00041907 0.00020954 6.2431e+05 2024-05-08 18:10:26,713 INFO [main.py:798]
{rank 0/64} MD step = 347600 step time: 00:00:00.161626 Performance: 69.838 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:10:32,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347600 69520 158.58 -279.7 17380 -17660 -17660 -0.00064766 -0.00087624 0.00053336 6.2444e+05 2024-05-08 18:10:48,373 INFO [main.py:798]
{rank 0/64} MD step = 347700 step time: 00:00:00.157328 Performance: 69.841 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:10:55,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347700 69540 160.55 -145.58 17596 -17742 -17742 -0.00083814 -0.00076195 0.00049527 6.2466e+05 2024-05-08 18:11:12,062 INFO [main.py:798]
{rank 0/64} MD step = 347800 step time: 00:00:00.157911 Performance: 69.842 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:11:19,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347800 69560 161.56 -28.951 17707 -17736 -17736 -0.00081909 -0.00053336 0.00072385 6.2487e+05 2024-05-08 18:11:35,437 INFO [main.py:798]
{rank 0/64} MD step = 347900 step time: 00:00:00.158656 Performance: 69.843 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:11:41,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347900 69580 161.09 -1.7258 17656 -17658 -17658 -0.00087624 -0.000781 0.00041907 6.2506e+05 2024-05-08 18:11:57,495 INFO [main.py:798]
{rank 0/64} MD step = 348000 step time: 00:00:00.159725 Performance: 69.845 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:12:04,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348000 69600 158.1 -293.46 17327 -17621 -17621 -0.00076195 -0.00055241 0.00022858 6.2523e+05 2024-05-08 18:12:20,803 INFO [main.py:798]
{rank 0/64} MD step = 348100 step time: 00:00:00.165178 Performance: 69.846 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:12:28,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348100 69620 162.09 108.6 17765 -17657 -17657 -0.00041907 -0.00049527 0.00093339 6.2536e+05 2024-05-08 18:12:43,723 INFO [main.py:798]
{rank 0/64} MD step = 348200 step time: 00:00:00.158265 Performance: 69.848 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:12:50,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348200 69640 158.77 -314.59 17401 -17715 -17715 -0.00076195 -0.00080005 0.00064766 6.2551e+05 2024-05-08 18:13:06,983 INFO [main.py:798]
{rank 0/64} MD step = 348300 step time: 00:00:00.158138 Performance: 69.849 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:13:12,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348300 69660 160.07 -158.03 17544 -17702 -17702 -0.00026668 -0.00080005 0.00072385 6.2569e+05 2024-05-08 18:13:29,024 INFO [main.py:798]
{rank 0/64} MD step = 348400 step time: 00:00:00.147400 Performance: 69.851 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:13:40,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348400 69680 162.88 294.64 17852 -17557 -17557 -0.00052384 -0.0010286 0.00060956 6.2587e+05 2024-05-08 18:13:56,390 INFO [main.py:798]
{rank 0/64} MD step = 348500 step time: 00:00:00.170847 Performance: 69.849 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:14:02,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348500 69700 161.02 83.78 17648 -17564 -17564 -0.00076195 -0.00043812 0.00064766 6.2606e+05 2024-05-08 18:14:18,504 INFO [main.py:798]
{rank 0/64} MD step = 348600 step time: 00:00:00.156332 Performance: 69.851 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:14:24,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348600 69720 159.55 -170.87 17487 -17658 -17658 -0.00070004 -0.00046669 0.0007048 6.2621e+05 2024-05-08 18:14:40,700 INFO [main.py:798]
{rank 0/64} MD step = 348700 step time: 00:00:00.167071 Performance: 69.853 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:14:47,661 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348700 69740 157.85 -497.63 17300 -17798 -17798 -0.00064766 -0.00057146 0.00071433 6.2643e+05 2024-05-08 18:15:03,464 INFO [main.py:798]
{rank 0/64} MD step = 348800 step time: 00:00:00.167209 Performance: 69.855 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:15:09,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348800 69760 160.69 -22.633 17612 -17634 -17634 -0.00052384 -0.00073337 0.00072385 6.266e+05 2024-05-08 18:15:25,907 INFO [main.py:798]
{rank 0/64} MD step = 348900 step time: 00:00:00.162989 Performance: 69.857 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:15:32,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348900 69780 161.73 74.991 17726 -17651 -17651 -0.00076195 -0.00072385 0.00083814 6.2676e+05 2024-05-08 18:15:48,806 INFO [main.py:798]
{rank 0/64} MD step = 349000 step time: 00:00:00.164289 Performance: 69.858 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:15:54,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349000 69800 160.36 -219.82 17576 -17795 -17795 -0.00091434 -0.00081909 0.00043812 6.2691e+05 2024-05-08 18:16:10,721 INFO [main.py:798]
{rank 0/64} MD step = 349100 step time: 00:00:00.163558 Performance: 69.860 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:16:16,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349100 69820 161.85 54.441 17739 -17684 -17684 -0.0010286 -0.0007048 0.00060003 6.2708e+05 2024-05-08 18:16:32,202 INFO [main.py:798]
{rank 0/64} MD step = 349200 step time: 00:00:00.155803 Performance: 69.863 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:16:47,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349200 69840 157.82 -403.82 17297 -17701 -17701 -0.00045717 -0.00053336 0.00068575 6.2726e+05 2024-05-08 18:17:03,142 INFO [main.py:798]
{rank 0/64} MD step = 349300 step time: 00:00:00.159387 Performance: 69.858 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:17:09,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349300 69860 160.58 -203.67 17600 -17804 -17804 -0.00045717 -0.00045717 0.00099053 6.2749e+05 2024-05-08 18:17:25,025 INFO [main.py:798]
{rank 0/64} MD step = 349400 step time: 00:00:00.157585 Performance: 69.860 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:17:30,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349400 69880 161.33 -130.72 17682 -17813 -17813 -0.00081909 -0.00072385 0.00065718 6.2762e+05 2024-05-08 18:17:46,172 INFO [main.py:798]
{rank 0/64} MD step = 349500 step time: 00:00:00.157245 Performance: 69.863 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:17:52,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349500 69900 157.95 -377.08 17311 -17688 -17688 -0.000781 -0.00049527 0.0007048 6.278e+05 2024-05-08 18:18:10,001 INFO [main.py:798]
{rank 0/64} MD step = 349600 step time: 00:00:00.152348 Performance: 69.864 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:18:16,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349600 69920 161.69 248.76 17721 -17472 -17472 -0.00064766 -0.00060956 0.00038097 6.2803e+05 2024-05-08 18:18:33,062 INFO [main.py:798]
{rank 0/64} MD step = 349700 step time: 00:00:00.159825 Performance: 69.865 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:18:39,027 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349700 69940 161.65 77.23 17718 -17640 -17640 -0.00091434 -0.00068575 0.00043812 6.2821e+05 2024-05-08 18:18:55,145 INFO [main.py:798]
{rank 0/64} MD step = 349800 step time: 00:00:00.151471 Performance: 69.867 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:19:20,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349800 69960 161.66 30.104 17718 -17688 -17688 -0.00053336 -0.00068575 0.00034288 6.2841e+05 2024-05-08 18:19:36,895 INFO [main.py:798]
{rank 0/64} MD step = 349900 step time: 00:00:00.163234 Performance: 69.854 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:19:45,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 349900 69980 161.24 -176.29 17672 -17849 -17849 -0.00045717 -0.0007048 0.00041907 6.2855e+05 2024-05-08 18:20:01,380 INFO [main.py:798]
{rank 0/64} MD step = 350000 step time: 00:00:00.165931 Performance: 69.854 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:20:10,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350000 70000 163.33 307.78 17901 -17593 -17593 -0.00043812 -0.00038097 0.00053336 6.2877e+05 2024-05-08 18:20:26,721 INFO [main.py:798]
{rank 0/64} MD step = 350100 step time: 00:00:00.158030 Performance: 69.853 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:20:35,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350100 70020 159.04 -173.95 17431 -17605 -17605 -0.00049527 -0.00068575 0.00064766 6.2896e+05 2024-05-08 18:20:51,105 INFO [main.py:798]
{rank 0/64} MD step = 350200 step time: 00:00:00.162059 Performance: 69.854 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-08 18:20:57,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350200 70040 160.58 -172.02 17600 -17772 -17772 -0.00047622 -0.00072385 0.00099053 6.2915e+05 2024-05-08 18:21:13,232 INFO [main.py:798]
{rank 0/64} MD step = 350300 step time: 00:00:00.158317 Performance: 69.856 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:21:20,568 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350300 70060 161.06 -96.031 17652 -17748 -17748 -0.00055241 -0.00064766 0.00080957 6.2934e+05 2024-05-08 18:21:36,128 INFO [main.py:798]
{rank 0/64} MD step = 350400 step time: 00:00:00.160826 Performance: 69.857 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:21:44,873 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350400 70080 159.38 -559.94 17468 -18028 -18028 -0.00049527 -0.0006667 0.00080005 6.2948e+05 2024-05-08 18:22:00,977 INFO [main.py:798]
{rank 0/64} MD step = 350500 step time: 00:00:00.158974 Performance: 69.857 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:22:07,304 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350500 70100 160.05 -258.75 17542 -17801 -17801 -0.00068575 -0.00045717 0.00049527 6.2969e+05 2024-05-08 18:22:24,081 INFO [main.py:798]
{rank 0/64} MD step = 350600 step time: 00:00:00.161065 Performance: 69.859 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:22:29,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350600 70120 157.85 -463.39 17301 -17764 -17764 -0.00091434 -0.00080005 0.00089529 6.2989e+05 2024-05-08 18:22:45,814 INFO [main.py:798]
{rank 0/64} MD step = 350700 step time: 00:00:00.159234 Performance: 69.861 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:22:52,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350700 70140 160.72 -38.826 17615 -17654 -17654 -0.00076195 -0.00040002 0.00064766 6.3013e+05 2024-05-08 18:23:08,627 INFO [main.py:798]
{rank 0/64} MD step = 350800 step time: 00:00:00.167556 Performance: 69.863 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:23:15,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350800 70160 161.41 -126.35 17691 -17817 -17817 -0.00076195 -0.00030478 0.00068575 6.3026e+05 2024-05-08 18:23:32,466 INFO [main.py:798]
{rank 0/64} MD step = 350900 step time: 00:00:00.155645 Performance: 69.863 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:23:40,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350900 70180 161.74 -52.267 17727 -17779 -17779 -0.00080005 -0.00087624 0.00013334 6.3045e+05 2024-05-08 18:23:56,408 INFO [main.py:798]
{rank 0/64} MD step = 351000 step time: 00:00:00.185719 Performance: 69.864 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:24:02,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351000 70200 158.08 -435.05 17326 -17761 -17761 -0.000781 -0.00034288 0.00019049 6.3062e+05 2024-05-08 18:24:18,707 INFO [main.py:798]
{rank 0/64} MD step = 351100 step time: 00:00:00.158595 Performance: 69.866 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:24:24,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351100 70220 158.56 -89.648 17378 -17468 -17468 -0.00065718 -0.00068575 0.00091434 6.308e+05 2024-05-08 18:24:40,949 INFO [main.py:798]
{rank 0/64} MD step = 351200 step time: 00:00:00.155047 Performance: 69.868 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:24:50,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351200 70240 157.3 -610.08 17240 -17850 -17850 -0.00049527 -0.00049527 0.00099053 6.3098e+05 2024-05-08 18:25:06,880 INFO [main.py:798]
{rank 0/64} MD step = 351300 step time: 00:00:00.162643 Performance: 69.867 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:25:13,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351300 70260 159.67 -167.65 17500 -17667 -17667 -0.00053336 -0.00068575 0.00080957 6.312e+05 2024-05-08 18:25:29,006 INFO [main.py:798]
{rank 0/64} MD step = 351400 step time: 00:00:00.161617 Performance: 69.869 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-08 18:25:34,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351400 70280 159.81 -283.62 17515 -17799 -17799 -0.00064766 -0.00051431 0.00060956 6.3138e+05 2024-05-08 18:25:50,713 INFO [main.py:798]
{rank 0/64} MD step = 351500 step time: 00:00:00.164081 Performance: 69.871 ns/day 0.343 hours/ns 4.043 steps/s 2024-05-08 18:25:59,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351500 70300 158.91 -254.61 17416 -17671 -17671 -0.0010286 -0.00064766 0.0007429 6.3151e+05 2024-05-08 18:26:15,187 INFO [main.py:798]
{rank 0/64} MD step = 351600 step time: 00:00:00.161739 Performance: 69.872 ns/day 0.343 hours/ns 4.043 steps/s 2024-05-08 18:26:22,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351600 70320 158.62 -341.24 17385 -17726 -17726 -0.00076195 -0.00086672 0.0007048 6.317e+05 2024-05-08 18:26:38,408 INFO [main.py:798]
{rank 0/64} MD step = 351700 step time: 00:00:00.153957 Performance: 69.873 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-08 18:26:43,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351700 70340 160.1 -192.95 17548 -17741 -17741 -0.00055241 -0.00033335 0.00068575 6.3188e+05 2024-05-08 18:27:00,018 INFO [main.py:798]
{rank 0/64} MD step = 351800 step time: 00:00:00.158052 Performance: 69.875 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-08 18:27:06,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351800 70360 159.79 -146.28 17513 -17659 -17659 -0.00045717 -0.00076195 0.00082862 6.3206e+05 2024-05-08 18:27:22,444 INFO [main.py:798]
{rank 0/64} MD step = 351900 step time: 00:00:00.155357 Performance: 69.877 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-08 18:27:28,655 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351900 70380 161.17 90.068 17664 -17574 -17574 -0.00030478 -0.00045717 0.00045717 6.323e+05 2024-05-08 18:27:45,057 INFO [main.py:798]
{rank 0/64} MD step = 352000 step time: 00:00:00.154904 Performance: 69.879 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-08 18:27:51,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352000 70400 159.33 -296.49 17463 -17759 -17759 -0.00055241 -0.00059051 0.000781 6.3242e+05 2024-05-08 18:28:08,529 INFO [main.py:798]
{rank 0/64} MD step = 352100 step time: 00:00:00.158244 Performance: 69.880 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-08 18:28:14,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352100 70420 159 -398.59 17427 -17825 -17825 -0.00087624 -0.00064289 0.00040955 6.3259e+05 2024-05-08 18:28:30,665 INFO [main.py:798]
{rank 0/64} MD step = 352200 step time: 00:00:00.156178 Performance: 69.882 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-08 18:28:36,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352200 70440 159.99 -285.34 17536 -17821 -17821 -0.00045717 -0.0008429 0.00032383 6.3278e+05 2024-05-08 18:28:52,782 INFO [main.py:798]
{rank 0/64} MD step = 352300 step time: 00:00:00.160950 Performance: 69.884 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-08 18:28:59,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352300 70460 159.69 -337.4 17502 -17839 -17839 -0.00045717 -0.0010001 0.00057146 6.3295e+05 2024-05-08 18:29:15,634 INFO [main.py:798]
{rank 0/64} MD step = 352400 step time: 00:00:00.159119 Performance: 69.886 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-08 18:29:21,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352400 70480 160.97 -173.87 17642 -17816 -17816 -0.00045717 -0.00068575 0.00083814 6.3312e+05 2024-05-08 18:29:38,790 INFO [main.py:798]
{rank 0/64} MD step = 352500 step time: 00:00:00.159538 Performance: 69.887 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-08 18:29:46,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352500 70500 160.37 -105.21 17577 -17682 -17682 -0.00060956 -0.0005667 0.00076195 6.3329e+05 2024-05-08 18:30:02,712 INFO [main.py:798]
{rank 0/64} MD step = 352600 step time: 00:00:00.153520 Performance: 69.887 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-08 18:30:07,180 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352600 70520 162.07 16.372 17763 -17746 -17746 -0.00087624 -0.00041907 0.00080005 6.3352e+05 2024-05-08 18:30:25,037 INFO [main.py:798]
{rank 0/64} MD step = 352700 step time: 00:00:00.153727 Performance: 69.889 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:30:31,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352700 70540 157.34 -577.22 17245 -17822 -17822 -0.00049527 -0.00087624 0.00020239 6.3372e+05 2024-05-08 18:30:47,078 INFO [main.py:798]
{rank 0/64} MD step = 352800 step time: 00:00:00.157732 Performance: 69.892 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:30:53,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352800 70560 157.92 -334.69 17308 -17643 -17643 -0.00053336 -0.00053336 0.00060956 6.3388e+05 2024-05-08 18:31:08,787 INFO [main.py:798]
{rank 0/64} MD step = 352900 step time: 00:00:00.149750 Performance: 69.894 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:31:16,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352900 70580 158.75 -278.52 17399 -17678 -17678 -0.00089529 -0.00080243 7.6195e-05 6.3406e+05 2024-05-08 18:31:32,721 INFO [main.py:798]
{rank 0/64} MD step = 353000 step time: 00:00:00.150344 Performance: 69.895 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:31:39,881 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353000 70600 158.54 -246.91 17377 -17623 -17623 -0.00099053 -0.00087624 0.0010286 6.342e+05 2024-05-08 18:31:56,036 INFO [main.py:798]
{rank 0/64} MD step = 353100 step time: 00:00:00.159875 Performance: 69.896 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:32:03,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353100 70620 160.72 47.578 17615 -17567 -17567 -0.00089529 -0.00030478 0.00081909 6.3438e+05 2024-05-08 18:32:20,416 INFO [main.py:798]
{rank 0/64} MD step = 353200 step time: 00:00:00.162262 Performance: 69.896 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:32:26,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353200 70640 160.17 -122.68 17554 -17677 -17677 -0.00041907 -0.00062861 0.00059051 6.3454e+05 2024-05-08 18:32:42,893 INFO [main.py:798]
{rank 0/64} MD step = 353300 step time: 00:00:00.159747 Performance: 69.898 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:32:52,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353300 70660 158.97 -420.48 17424 -17844 -17844 -0.00081909 -0.00068575 0.00057146 6.347e+05 2024-05-08 18:33:08,807 INFO [main.py:798]
{rank 0/64} MD step = 353400 step time: 00:00:00.159896 Performance: 69.897 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:33:14,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353400 70680 159.63 -315.79 17495 -17811 -17811 -0.0007429 -0.00064766 0.00068575 6.3488e+05 2024-05-08 18:33:32,444 INFO [main.py:798]
{rank 0/64} MD step = 353500 step time: 00:00:00.165256 Performance: 69.898 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:33:39,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353500 70700 159.36 -340.31 17467 -17807 -17807 -0.00081909 -0.00097148 0.00083814 6.3509e+05 2024-05-08 18:33:54,826 INFO [main.py:798]
{rank 0/64} MD step = 353600 step time: 00:00:00.165965 Performance: 69.900 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:34:00,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353600 70720 158.5 -278.94 17371 -17650 -17650 -0.0007048 -0.00068575 0.00038097 6.3529e+05 2024-05-08 18:34:17,491 INFO [main.py:798]
{rank 0/64} MD step = 353700 step time: 00:00:00.156010 Performance: 69.901 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:34:23,707 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353700 70740 158.91 -252.9 17417 -17670 -17670 -0.00062861 -0.00087624 0.00051431 6.3548e+05 2024-05-08 18:34:38,905 INFO [main.py:798]
{rank 0/64} MD step = 353800 step time: 00:00:00.162525 Performance: 69.904 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:34:45,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353800 70760 161.24 -86.233 17672 -17759 -17759 -0.00089529 -0.00062861 0.0006667 6.3566e+05 2024-05-08 18:35:02,099 INFO [main.py:798]
{rank 0/64} MD step = 353900 step time: 00:00:00.213916 Performance: 69.905 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-08 18:35:07,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 353900 70780 160.68 36.08 17610 -17574 -17574 -0.00087624 -0.00043812 0.00026668 6.3584e+05 2024-05-08 18:35:23,191 INFO [main.py:798]
{rank 0/64} MD step = 354000 step time: 00:00:00.162683 Performance: 69.908 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:35:29,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354000 70800 159.76 -157.91 17510 -17668 -17668 -0.00049527 -0.00087624 0.00038097 6.3596e+05 2024-05-08 18:35:45,884 INFO [main.py:798]
{rank 0/64} MD step = 354100 step time: 00:00:00.164451 Performance: 69.910 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:35:52,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354100 70820 160.53 -226.71 17594 -17821 -17821 -0.00057146 -0.00059051 0.00091434 6.361e+05 2024-05-08 18:36:08,629 INFO [main.py:798]
{rank 0/64} MD step = 354200 step time: 00:00:00.167867 Performance: 69.911 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:36:19,851 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354200 70840 157.41 -380.99 17252 -17633 -17633 -0.00095243 -0.00060956 0.0006667 6.3628e+05 2024-05-08 18:36:36,108 INFO [main.py:798]
{rank 0/64} MD step = 354300 step time: 00:00:00.159511 Performance: 69.909 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:36:41,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354300 70860 160.96 -50.799 17641 -17692 -17692 -0.00095243 -0.00030478 0.00087624 6.365e+05 2024-05-08 18:36:58,007 INFO [main.py:798]
{rank 0/64} MD step = 354400 step time: 00:00:00.159255 Performance: 69.911 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:37:08,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354400 70880 160.26 -166.9 17565 -17732 -17732 -0.00059051 -0.00043812 0.00076195 6.3666e+05 2024-05-08 18:37:24,693 INFO [main.py:798]
{rank 0/64} MD step = 354500 step time: 00:00:00.157448 Performance: 69.910 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:37:31,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354500 70900 161.58 119.15 17709 -17590 -17590 -0.00045717 -0.00041907 0.00089529 6.3683e+05 2024-05-08 18:37:47,265 INFO [main.py:798]
{rank 0/64} MD step = 354600 step time: 00:00:00.154822 Performance: 69.911 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:37:54,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354600 70920 159.18 -322.52 17446 -17769 -17769 -0.00076195 -0.00043812 0.00085719 6.3701e+05 2024-05-08 18:38:10,152 INFO [main.py:798]
{rank 0/64} MD step = 354700 step time: 00:00:00.154114 Performance: 69.913 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:38:16,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354700 70940 162.27 88.045 17785 -17697 -17697 -0.00047622 -0.00094291 0.00036193 6.3714e+05 2024-05-08 18:38:33,222 INFO [main.py:798]
{rank 0/64} MD step = 354800 step time: 00:00:00.159974 Performance: 69.914 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:38:41,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354800 70960 159.05 -219.08 17432 -17651 -17651 -0.00083814 -0.00084767 0.00060956 6.3732e+05 2024-05-08 18:38:57,558 INFO [main.py:798]
{rank 0/64} MD step = 354900 step time: 00:00:00.162195 Performance: 69.914 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:39:04,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354900 70980 158.98 -688.05 17424 -18112 -18112 -0.00072385 -0.00068575 0.00083814 6.3742e+05 2024-05-08 18:39:20,517 INFO [main.py:798]
{rank 0/64} MD step = 355000 step time: 00:00:00.162111 Performance: 69.916 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:39:29,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355000 71000 160.78 -67.993 17622 -17690 -17690 -0.00053336 -0.00049527 0.00054289 6.3764e+05 2024-05-08 18:39:46,268 INFO [main.py:798]
{rank 0/64} MD step = 355100 step time: 00:00:00.180079 Performance: 69.915 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:39:54,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355100 71020 160.67 -184.86 17610 -17795 -17795 -0.00072385 -0.00060956 0.00038097 6.3778e+05 2024-05-08 18:40:11,833 INFO [main.py:798]
{rank 0/64} MD step = 355200 step time: 00:00:00.168574 Performance: 69.914 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:40:17,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355200 71040 158.91 -397.09 17417 -17814 -17814 -0.00080005 -0.00045717 -3.8097e-05 6.3798e+05 2024-05-08 18:40:33,753 INFO [main.py:798]
{rank 0/64} MD step = 355300 step time: 00:00:00.163939 Performance: 69.917 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:40:43,907 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355300 71060 160.47 -302.36 17588 -17890 -17890 -0.00057146 -0.00081909 0.00043812 6.3817e+05 2024-05-08 18:41:00,846 INFO [main.py:798]
{rank 0/64} MD step = 355400 step time: 00:00:00.162336 Performance: 69.915 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:41:08,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355400 71080 162.83 59.542 17846 -17787 -17787 -0.000781 -0.00091434 0.00015239 6.3836e+05 2024-05-08 18:41:24,871 INFO [main.py:798]
{rank 0/64} MD step = 355500 step time: 00:00:00.150125 Performance: 69.915 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:41:32,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355500 71100 159.47 -424.05 17478 -17902 -17902 -0.00051431 -0.00034764 -0.00011429 6.3857e+05 2024-05-08 18:41:47,925 INFO [main.py:798]
{rank 0/64} MD step = 355600 step time: 00:00:00.162987 Performance: 69.917 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:41:55,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355600 71120 160.84 32.493 17629 -17596 -17596 -0.00083814 -0.00053336 0.000781 6.388e+05 2024-05-08 18:42:10,568 INFO [main.py:798]
{rank 0/64} MD step = 355700 step time: 00:00:00.157977 Performance: 69.918 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:42:17,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355700 71140 159.31 -480.32 17460 -17941 -17941 -0.00080005 -0.00076195 -0.00022858 6.3892e+05 2024-05-08 18:42:34,770 INFO [main.py:798]
{rank 0/64} MD step = 355800 step time: 00:00:00.159612 Performance: 69.919 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:42:40,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355800 71160 161.14 47.036 17661 -17614 -17614 -0.00062861 -0.00053336 0.00053336 6.3909e+05 2024-05-08 18:42:55,453 INFO [main.py:798]
{rank 0/64} MD step = 355900 step time: 00:00:00.154012 Performance: 69.922 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:43:01,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355900 71180 162.5 134.97 17810 -17675 -17675 -0.00030478 -0.00068575 0.000781 6.3934e+05 2024-05-08 18:43:17,032 INFO [main.py:798]
{rank 0/64} MD step = 356000 step time: 00:00:00.138739 Performance: 69.924 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:43:31,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356000 71200 162.39 27.922 17798 -17770 -17770 -0.000781 -0.00047622 0.00050479 6.3948e+05 2024-05-08 18:43:47,364 INFO [main.py:798]
{rank 0/64} MD step = 356100 step time: 00:00:00.162144 Performance: 69.920 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:43:54,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356100 71220 159.69 -248.07 17502 -17750 -17750 -0.00064766 -0.0011429 0.00086672 6.3963e+05 2024-05-08 18:44:10,449 INFO [main.py:798]
{rank 0/64} MD step = 356200 step time: 00:00:00.163785 Performance: 69.921 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:44:16,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356200 71240 162.73 190.7 17835 -17644 -17644 -0.00045717 -0.00038097 0.00043812 6.3982e+05 2024-05-08 18:44:32,243 INFO [main.py:798]
{rank 0/64} MD step = 356300 step time: 00:00:00.158891 Performance: 69.923 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:44:39,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356300 71260 157.33 -541.59 17244 -17786 -17786 -0.00032383 -0.00072385 0.00076195 6.3997e+05 2024-05-08 18:44:55,435 INFO [main.py:798]
{rank 0/64} MD step = 356400 step time: 00:00:00.146435 Performance: 69.925 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:45:08,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356400 71280 158.32 -258.58 17352 -17610 -17610 -0.00068575 -0.00060956 0.00026668 6.4021e+05 2024-05-08 18:45:24,678 INFO [main.py:798]
{rank 0/64} MD step = 356500 step time: 00:00:00.149612 Performance: 69.921 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:45:39,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356500 71300 160.24 -88.875 17563 -17652 -17652 -0.00060956 -0.00036193 0.00083814 6.4036e+05 2024-05-08 18:45:55,332 INFO [main.py:798]
{rank 0/64} MD step = 356600 step time: 00:00:00.165747 Performance: 69.916 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:46:01,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356600 71320 161.55 92.925 17706 -17613 -17613 -0.00053336 -0.00049527 0.000781 6.4057e+05 2024-05-08 18:46:17,644 INFO [main.py:798]
{rank 0/64} MD step = 356700 step time: 00:00:00.165126 Performance: 69.918 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:46:24,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356700 71340 159.06 -387.98 17433 -17821 -17821 -0.00083814 -0.00038097 0.00043812 6.4072e+05 2024-05-08 18:46:39,798 INFO [main.py:798]
{rank 0/64} MD step = 356800 step time: 00:00:00.164566 Performance: 69.920 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:46:46,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356800 71360 161.5 36.495 17701 -17664 -17664 -0.00053336 -0.00030478 0.00045717 6.409e+05 2024-05-08 18:47:01,979 INFO [main.py:798]
{rank 0/64} MD step = 356900 step time: 00:00:00.161952 Performance: 69.922 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:47:11,732 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356900 71380 159.91 -294.75 17527 -17821 -17821 -0.00059051 -0.00051431 -0.00049527 6.4104e+05 2024-05-08 18:47:27,111 INFO [main.py:798]
{rank 0/64} MD step = 357000 step time: 00:00:00.160124 Performance: 69.922 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-08 18:47:32,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357000 71400 161.38 4.0951 17687 -17683 -17683 -7.6195e-05 -0.00048574 0.00062861 6.4122e+05 2024-05-08 18:47:48,173 INFO [main.py:798]
{rank 0/64} MD step = 357100 step time: 00:00:00.160226 Performance: 69.925 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:47:56,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357100 71420 158.56 -179.88 17379 -17558 -17558 -0.00036193 -0.00068575 0.00062861 6.4145e+05 2024-05-08 18:48:11,937 INFO [main.py:798]
{rank 0/64} MD step = 357200 step time: 00:00:00.163897 Performance: 69.926 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:48:20,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357200 71440 157.88 -417.78 17304 -17722 -17722 -0.00064766 -0.00076195 0.00049527 6.4161e+05 2024-05-08 18:48:36,972 INFO [main.py:798]
{rank 0/64} MD step = 357300 step time: 00:00:00.161214 Performance: 69.925 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:48:42,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357300 71460 160.2 -96.367 17558 -17654 -17654 -0.00083814 -0.00057146 0.00041907 6.4175e+05 2024-05-08 18:48:57,966 INFO [main.py:798]
{rank 0/64} MD step = 357400 step time: 00:00:00.166528 Performance: 69.928 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:49:03,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357400 71480 161.08 3.4023 17654 -17651 -17651 -0.00068575 -0.00060956 0.00033335 6.4191e+05 2024-05-08 18:49:19,901 INFO [main.py:798]
{rank 0/64} MD step = 357500 step time: 00:00:00.156562 Performance: 69.930 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:49:25,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357500 71500 159.89 -258.47 17524 -17782 -17782 -0.00049527 -0.00049527 0.00080005 6.4209e+05 2024-05-08 18:49:43,884 INFO [main.py:798]
{rank 0/64} MD step = 357600 step time: 00:00:00.160709 Performance: 69.931 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:49:50,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357600 71520 159.81 -145.32 17515 -17661 -17661 -0.00083814 -0.00057146 0.00087624 6.4227e+05 2024-05-08 18:50:06,634 INFO [main.py:798]
{rank 0/64} MD step = 357700 step time: 00:00:00.151533 Performance: 69.933 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:50:13,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357700 71540 160.2 -272.54 17558 -17831 -17831 -0.0006667 -0.00079052 0.0010286 6.4252e+05 2024-05-08 18:50:29,656 INFO [main.py:798]
{rank 0/64} MD step = 357800 step time: 00:00:00.161751 Performance: 69.934 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:50:36,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357800 71560 159.44 -169.55 17475 -17644 -17644 -0.0010286 -0.00076195 0.00032383 6.4268e+05 2024-05-08 18:50:51,961 INFO [main.py:798]
{rank 0/64} MD step = 357900 step time: 00:00:00.152800 Performance: 69.936 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:50:58,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 357900 71580 160.9 -153.58 17635 -17789 -17789 -0.00095243 -0.00030478 0.00076195 6.4283e+05 2024-05-08 18:51:14,130 INFO [main.py:798]
{rank 0/64} MD step = 358000 step time: 00:00:00.145820 Performance: 69.938 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:51:20,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358000 71600 159.31 -174.32 17460 -17635 -17635 -0.0007048 -0.00045717 0.00034288 6.431e+05 2024-05-08 18:51:35,981 INFO [main.py:798]
{rank 0/64} MD step = 358100 step time: 00:00:00.161059 Performance: 69.940 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-08 18:51:41,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358100 71620 160.5 -42.206 17591 -17633 -17633 -0.00053336 -0.00099053 0.00053336 6.4329e+05 2024-05-08 18:51:57,556 INFO [main.py:798]
{rank 0/64} MD step = 358200 step time: 00:00:00.160660 Performance: 69.943 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:52:03,834 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358200 71640 160.82 -166.68 17626 -17792 -17792 -0.00060956 -0.00053336 0.00068575 6.4342e+05 2024-05-08 18:52:19,697 INFO [main.py:798]
{rank 0/64} MD step = 358300 step time: 00:00:00.157253 Performance: 69.945 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:52:26,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358300 71660 159.19 27.679 17448 -17420 -17420 -0.00093339 -0.00051431 0.00057146 6.4359e+05 2024-05-08 18:52:42,636 INFO [main.py:798]
{rank 0/64} MD step = 358400 step time: 00:00:00.161128 Performance: 69.946 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:52:50,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358400 71680 161.78 49.061 17731 -17682 -17682 -0.00053336 -0.00045717 0.00089529 6.4377e+05 2024-05-08 18:53:06,494 INFO [main.py:798]
{rank 0/64} MD step = 358500 step time: 00:00:00.161590 Performance: 69.947 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:53:13,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 158.55 -165.07 17377 -17542 -17542 -0.00034288 -0.00057146 0.00033811 6.4394e+05 2024-05-08 18:53:29,473 INFO [main.py:798]
{rank 0/64} MD step = 358600 step time: 00:00:00.148721 Performance: 69.948 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:53:35,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358600 71720 159.41 -258.09 17471 -17729 -17729 -0.00077147 -0.00041907 0.0007048 6.4407e+05 2024-05-08 18:53:51,514 INFO [main.py:798]
{rank 0/64} MD step = 358700 step time: 00:00:00.141325 Performance: 69.950 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:53:58,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358700 71740 158.89 -258.42 17414 -17673 -17673 -0.00091434 -0.00053336 0.00069528 6.4424e+05 2024-05-08 18:54:13,619 INFO [main.py:798]
{rank 0/64} MD step = 358800 step time: 00:00:00.161356 Performance: 69.952 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:54:28,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358800 71760 159 -295.01 17427 -17722 -17722 -0.0010286 -0.00055241 0.00083814 6.4437e+05 2024-05-08 18:54:44,385 INFO [main.py:798]
{rank 0/64} MD step = 358900 step time: 00:00:00.164125 Performance: 69.947 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:54:53,551 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358900 71780 162.74 107.77 17837 -17729 -17729 -0.00038097 -0.00099053 0.00099053 6.446e+05 2024-05-08 18:55:09,445 INFO [main.py:798]
{rank 0/64} MD step = 359000 step time: 00:00:00.158067 Performance: 69.947 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:55:14,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359000 71800 159.31 -90.14 17460 -17551 -17551 -0.00076195 -0.00076195 0.00038097 6.448e+05 2024-05-08 18:55:30,820 INFO [main.py:798]
{rank 0/64} MD step = 359100 step time: 00:00:00.155643 Performance: 69.950 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:55:37,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359100 71820 160.97 -153.38 17643 -17796 -17796 -0.0010286 -0.00064766 0.00072385 6.4491e+05 2024-05-08 18:55:53,414 INFO [main.py:798]
{rank 0/64} MD step = 359200 step time: 00:00:00.157587 Performance: 69.951 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:55:58,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359200 71840 160.33 -253.45 17572 -17825 -17825 -0.00064766 -0.00034288 0.00040002 6.4514e+05 2024-05-08 18:56:13,625 INFO [main.py:798]
{rank 0/64} MD step = 359300 step time: 00:00:00.143736 Performance: 69.955 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:56:19,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359300 71860 161.69 101.97 17721 -17619 -17619 -0.00068575 -0.00040002 0.00036193 6.4537e+05 2024-05-08 18:56:35,630 INFO [main.py:798]
{rank 0/64} MD step = 359400 step time: 00:00:00.150827 Performance: 69.957 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:56:41,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359400 71880 157.4 -439.5 17251 -17691 -17691 -0.00060956 -0.00045717 0.00030478 6.456e+05 2024-05-08 18:56:57,734 INFO [main.py:798]
{rank 0/64} MD step = 359500 step time: 00:00:00.167179 Performance: 69.959 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 18:57:04,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359500 71900 160.05 -118.52 17542 -17661 -17661 -0.00087624 -0.00072385 0.000781 6.4571e+05 2024-05-08 18:57:20,424 INFO [main.py:798]
{rank 0/64} MD step = 359600 step time: 00:00:00.159057 Performance: 69.961 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 18:57:27,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359600 71920 160.16 -164.14 17553 -17718 -17718 -0.00083814 -0.000781 0.00064766 6.4586e+05 2024-05-08 18:57:44,125 INFO [main.py:798]
{rank 0/64} MD step = 359700 step time: 00:00:00.162736 Performance: 69.961 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 18:57:50,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359700 71940 162.95 31.418 17860 -17829 -17829 -0.00057146 -0.00060956 0.00062861 6.4607e+05 2024-05-08 18:58:07,017 INFO [main.py:798]
{rank 0/64} MD step = 359800 step time: 00:00:00.165543 Performance: 69.963 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 18:58:13,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359800 71960 161.96 40.137 17751 -17711 -17711 -0.00097148 -0.00047622 0.00093339 6.4623e+05 2024-05-08 18:58:30,621 INFO [main.py:798]
{rank 0/64} MD step = 359900 step time: 00:00:00.158799 Performance: 69.964 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 18:58:47,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359900 71980 158.94 -425.01 17420 -17845 -17845 -0.0010286 -0.00034288 0.00057146 6.4637e+05 2024-05-08 18:59:03,217 INFO [main.py:798]
{rank 0/64} MD step = 360000 step time: 00:00:00.160085 Performance: 69.958 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 18:59:11,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360000 72000 159.4 -134.73 17470 -17605 -17605 -0.00072385 -0.00030478 0.00053336 6.4651e+05 2024-05-08 18:59:26,957 INFO [main.py:798]
{rank 0/64} MD step = 360100 step time: 00:00:00.157336 Performance: 69.958 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 18:59:34,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360100 72020 159.62 -161.78 17494 -17656 -17656 -0.00060003 -0.00099053 0.00040002 6.4674e+05 2024-05-08 18:59:50,269 INFO [main.py:798]
{rank 0/64} MD step = 360200 step time: 00:00:00.157650 Performance: 69.959 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 18:59:56,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360200 72040 161.38 -59.594 17688 -17747 -17747 -0.00038097 -0.00057146 0.00068575 6.469e+05 2024-05-08 19:00:13,246 INFO [main.py:798]
{rank 0/64} MD step = 360300 step time: 00:00:00.151405 Performance: 69.961 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:00:25,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360300 72060 158.17 -334.16 17336 -17670 -17670 -0.00063813 -0.00047622 0.00085719 6.4703e+05 2024-05-08 19:00:41,474 INFO [main.py:798]
{rank 0/64} MD step = 360400 step time: 00:00:00.160039 Performance: 69.958 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 19:00:50,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360400 72080 159.82 -234.32 17517 -17751 -17751 -0.00068575 -0.00055241 0.00049527 6.4721e+05 2024-05-08 19:01:06,452 INFO [main.py:798]
{rank 0/64} MD step = 360500 step time: 00:00:00.163778 Performance: 69.958 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 19:01:13,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360500 72100 158.11 -455.59 17329 -17785 -17785 -0.00076195 -0.00038097 0.00090481 6.474e+05 2024-05-08 19:01:29,914 INFO [main.py:798]
{rank 0/64} MD step = 360600 step time: 00:00:00.172152 Performance: 69.959 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:01:36,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360600 72120 159.74 -299.21 17508 -17807 -17807 -0.00028573 -0.00032383 0.00068575 6.4751e+05 2024-05-08 19:01:52,813 INFO [main.py:798]
{rank 0/64} MD step = 360700 step time: 00:00:00.172950 Performance: 69.960 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:02:07,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360700 72140 158.05 -214.54 17322 -17537 -17537 -0.00059051 -0.00052384 0.00043812 6.4773e+05 2024-05-08 19:02:22,996 INFO [main.py:798]
{rank 0/64} MD step = 360800 step time: 00:00:00.152058 Performance: 69.956 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 19:02:29,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360800 72160 160.75 -274.08 17618 -17892 -17892 -0.00084767 -0.00072385 0.00053336 6.4783e+05 2024-05-08 19:02:45,824 INFO [main.py:798]
{rank 0/64} MD step = 360900 step time: 00:00:00.148837 Performance: 69.957 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 19:02:53,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360900 72180 160.29 -10.429 17568 -17578 -17578 -0.00063813 -0.0006667 0.00022858 6.4801e+05 2024-05-08 19:03:09,305 INFO [main.py:798]
{rank 0/64} MD step = 361000 step time: 00:00:00.147036 Performance: 69.958 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:03:18,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361000 72200 160.99 -14.197 17645 -17659 -17659 -0.00057146 -0.00083814 0.00049527 6.4823e+05 2024-05-08 19:03:35,213 INFO [main.py:798]
{rank 0/64} MD step = 361100 step time: 00:00:00.162956 Performance: 69.957 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-08 19:03:43,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361100 72220 159.17 -153.78 17445 -17599 -17599 -0.00060956 -0.00045717 0.0007048 6.4844e+05 2024-05-08 19:03:58,951 INFO [main.py:798]
{rank 0/64} MD step = 361200 step time: 00:00:00.170271 Performance: 69.958 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:04:04,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361200 72240 158.85 -264.45 17411 -17675 -17675 -0.00085719 -0.00053336 0.00062861 6.4861e+05 2024-05-08 19:04:20,040 INFO [main.py:798]
{rank 0/64} MD step = 361300 step time: 00:00:00.160771 Performance: 69.961 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:04:26,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361300 72260 158.98 -470.83 17425 -17896 -17896 -0.00034288 -0.00055241 0.00045717 6.4879e+05 2024-05-08 19:04:43,074 INFO [main.py:798]
{rank 0/64} MD step = 361400 step time: 00:00:00.159983 Performance: 69.962 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:04:48,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361400 72280 159.91 -138.26 17526 -17665 -17665 -0.00075242 -0.00060956 0.00099053 6.4896e+05 2024-05-08 19:05:04,163 INFO [main.py:798]
{rank 0/64} MD step = 361500 step time: 00:00:00.167731 Performance: 69.965 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:05:10,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361500 72300 158.17 -222.72 17335 -17558 -17558 -0.00099053 -0.0006667 0.00060956 6.4911e+05 2024-05-08 19:05:27,000 INFO [main.py:798]
{rank 0/64} MD step = 361600 step time: 00:00:00.160690 Performance: 69.967 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:05:32,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361600 72320 160.62 -20.323 17604 -17624 -17624 -0.00093339 -0.00080005 0.0007429 6.493e+05 2024-05-08 19:05:49,457 INFO [main.py:798]
{rank 0/64} MD step = 361700 step time: 00:00:00.169082 Performance: 69.968 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:05:58,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361700 72340 158.19 -397.84 17337 -17735 -17735 -0.00080005 -0.00064766 0.00043812 6.4946e+05 2024-05-08 19:06:14,758 INFO [main.py:798]
{rank 0/64} MD step = 361800 step time: 00:00:00.162692 Performance: 69.968 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:06:21,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361800 72360 161.64 112.31 17715 -17603 -17603 -0.0007429 -0.00045717 0.0005286 6.4966e+05 2024-05-08 19:06:37,764 INFO [main.py:798]
{rank 0/64} MD step = 361900 step time: 00:00:00.163853 Performance: 69.969 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:06:42,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361900 72380 160.74 5.3255 17617 -17612 -17612 -0.00041907 -0.00064766 0.00051431 6.4982e+05 2024-05-08 19:06:59,138 INFO [main.py:798]
{rank 0/64} MD step = 362000 step time: 00:00:00.161313 Performance: 69.972 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:07:04,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362000 72400 161.48 -89.011 17698 -17787 -17787 -0.00049527 -0.00062861 0.00089529 6.4992e+05 2024-05-08 19:07:21,124 INFO [main.py:798]
{rank 0/64} MD step = 362100 step time: 00:00:00.157707 Performance: 69.974 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:07:26,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362100 72420 162 65.462 17755 -17690 -17690 -0.00076195 -0.00065718 0.0010382 6.5007e+05 2024-05-08 19:07:43,652 INFO [main.py:798]
{rank 0/64} MD step = 362200 step time: 00:00:00.160516 Performance: 69.976 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:07:53,351 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362200 72440 158.95 -164.19 17421 -17585 -17585 -0.00053336 -0.00060956 0.00091434 6.5025e+05 2024-05-08 19:08:09,572 INFO [main.py:798]
{rank 0/64} MD step = 362300 step time: 00:00:00.155548 Performance: 69.975 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:08:17,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362300 72460 157.5 -218.84 17262 -17481 -17481 -0.000781 -0.0006667 0.00034288 6.5044e+05 2024-05-08 19:08:33,095 INFO [main.py:798]
{rank 0/64} MD step = 362400 step time: 00:00:00.145417 Performance: 69.975 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:08:40,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362400 72480 159.04 -206.71 17431 -17638 -17638 -0.00089529 -0.00041907 0.00076195 6.5058e+05 2024-05-08 19:08:58,140 INFO [main.py:798]
{rank 0/64} MD step = 362500 step time: 00:00:00.137263 Performance: 69.975 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-08 19:09:04,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362500 72500 161.01 35.442 17647 -17612 -17612 -0.00072385 -0.00080005 0.00057146 6.5076e+05 2024-05-08 19:09:21,004 INFO [main.py:798]
{rank 0/64} MD step = 362600 step time: 00:00:00.151146 Performance: 69.977 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:09:27,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362600 72520 157.67 -538.13 17281 -17819 -17819 -0.00038097 -0.00053336 0.00072385 6.5094e+05 2024-05-08 19:09:44,009 INFO [main.py:798]
{rank 0/64} MD step = 362700 step time: 00:00:00.152250 Performance: 69.978 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:09:50,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362700 72540 160.4 -24.934 17580 -17605 -17605 -0.0007048 -0.0004286 0.00059051 6.5115e+05 2024-05-08 19:10:07,283 INFO [main.py:798]
{rank 0/64} MD step = 362800 step time: 00:00:00.146135 Performance: 69.979 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:10:13,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362800 72560 160.44 -274.37 17584 -17859 -17859 -0.00080957 -0.00062861 0.00024763 6.5129e+05 2024-05-08 19:10:30,657 INFO [main.py:798]
{rank 0/64} MD step = 362900 step time: 00:00:00.149244 Performance: 69.980 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:10:36,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362900 72580 161 188.13 17646 -17458 -17458 -0.00055241 -0.00051431 0.00068575 6.515e+05 2024-05-08 19:10:52,478 INFO [main.py:798]
{rank 0/64} MD step = 363000 step time: 00:00:00.142859 Performance: 69.982 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:10:59,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363000 72600 162.48 252.75 17808 -17555 -17555 -0.00013334 -0.00081909 0.00060956 6.5169e+05 2024-05-08 19:11:15,423 INFO [main.py:798]
{rank 0/64} MD step = 363100 step time: 00:00:00.146004 Performance: 69.984 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:11:21,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363100 72620 158.56 -268.54 17378 -17647 -17647 -0.00080005 -0.00055241 0.000781 6.5186e+05 2024-05-08 19:11:37,629 INFO [main.py:798]
{rank 0/64} MD step = 363200 step time: 00:00:00.149696 Performance: 69.986 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:11:46,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363200 72640 159.85 -77.665 17520 -17598 -17598 -0.00038097 -0.0007048 0.00055241 6.5207e+05 2024-05-08 19:12:04,674 INFO [main.py:798]
{rank 0/64} MD step = 363300 step time: 00:00:00.148993 Performance: 69.984 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:12:11,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363300 72660 161.27 33.011 17675 -17642 -17642 -0.00084767 -0.00051431 0.00064766 6.5228e+05 2024-05-08 19:12:27,828 INFO [main.py:798]
{rank 0/64} MD step = 363400 step time: 00:00:00.161763 Performance: 69.985 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:12:34,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363400 72680 159.38 -327.3 17468 -17795 -17795 -0.00053336 -0.00053336 0.00038097 6.5243e+05 2024-05-08 19:12:50,144 INFO [main.py:798]
{rank 0/64} MD step = 363500 step time: 00:00:00.161162 Performance: 69.987 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:12:57,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363500 72700 161.86 168.61 17740 -17572 -17572 -0.00068575 -0.00082862 0.0007048 6.5267e+05 2024-05-08 19:13:12,663 INFO [main.py:798]
{rank 0/64} MD step = 363600 step time: 00:00:00.146079 Performance: 69.989 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:13:21,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363600 72720 160.93 -108.57 17638 -17747 -17747 -0.00060956 -0.00038097 0.00080005 6.5286e+05 2024-05-08 19:13:38,423 INFO [main.py:798]
{rank 0/64} MD step = 363700 step time: 00:00:00.165248 Performance: 69.988 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:13:45,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363700 72740 160.71 -251.48 17614 -17866 -17866 -0.0007048 -0.0007429 0.00087624 6.53e+05 2024-05-08 19:14:00,881 INFO [main.py:798]
{rank 0/64} MD step = 363800 step time: 00:00:00.163999 Performance: 69.989 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:14:07,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363800 72760 160.04 -93.542 17540 -17634 -17634 -0.00041907 -0.00047622 0.00019049 6.5318e+05 2024-05-08 19:14:23,605 INFO [main.py:798]
{rank 0/64} MD step = 363900 step time: 00:00:00.166481 Performance: 69.991 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:14:33,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363900 72780 159.7 -397.39 17503 -17900 -17900 -0.00038097 -0.000781 0.00064766 6.5336e+05 2024-05-08 19:14:50,114 INFO [main.py:798]
{rank 0/64} MD step = 364000 step time: 00:00:00.170787 Performance: 69.990 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:14:56,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364000 72800 160.19 87.285 17557 -17470 -17470 -0.00081909 -0.00067623 0.00081909 6.5356e+05 2024-05-08 19:15:11,747 INFO [main.py:798]
{rank 0/64} MD step = 364100 step time: 00:00:00.161391 Performance: 69.992 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-08 19:15:18,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364100 72820 160.73 -124.08 17616 -17740 -17740 -0.00095243 -0.00045717 0.00068575 6.5373e+05 2024-05-08 19:15:34,676 INFO [main.py:798]
{rank 0/64} MD step = 364200 step time: 00:00:00.160466 Performance: 69.993 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 19:15:40,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364200 72840 160.24 -401.56 17562 -17964 -17964 -0.00045717 -0.00051431 0.00099053 6.5388e+05 2024-05-08 19:15:56,476 INFO [main.py:798]
{rank 0/64} MD step = 364300 step time: 00:00:00.163414 Performance: 69.996 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 19:16:05,130 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364300 72860 159.14 -204.67 17442 -17647 -17647 -0.00060956 -0.0006667 0.00087624 6.5412e+05 2024-05-08 19:16:21,156 INFO [main.py:798]
{rank 0/64} MD step = 364400 step time: 00:00:00.164834 Performance: 69.996 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 19:16:27,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364400 72880 160.27 -64.2 17566 -17630 -17630 -0.00044764 -0.00076195 0.00051431 6.5433e+05 2024-05-08 19:16:43,048 INFO [main.py:798]
{rank 0/64} MD step = 364500 step time: 00:00:00.157939 Performance: 69.998 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 19:16:49,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364500 72900 158.96 -54.41 17422 -17476 -17476 -0.00072385 -0.00061908 0.00099053 6.5454e+05 2024-05-08 19:17:05,407 INFO [main.py:798]
{rank 0/64} MD step = 364600 step time: 00:00:00.160795 Performance: 70.000 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 19:17:11,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364600 72920 159.95 104.33 17530 -17426 -17426 -0.00053336 -0.00093339 0.00047622 6.5476e+05 2024-05-08 19:17:27,778 INFO [main.py:798]
{rank 0/64} MD step = 364700 step time: 00:00:00.165314 Performance: 70.001 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 19:17:34,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364700 72940 158.7 -233.31 17394 -17628 -17628 -0.00087624 -0.00041907 0.00045717 6.5489e+05 2024-05-08 19:17:50,419 INFO [main.py:798]
{rank 0/64} MD step = 364800 step time: 00:00:00.159758 Performance: 70.003 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 19:17:57,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364800 72960 158.46 -317.92 17368 -17685 -17685 -0.00044764 -0.000781 0.00064766 6.5507e+05 2024-05-08 19:18:13,420 INFO [main.py:798]
{rank 0/64} MD step = 364900 step time: 00:00:00.158905 Performance: 70.004 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 19:18:19,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364900 72980 158.34 -488.26 17354 -17842 -17842 -0.00062861 -0.00063813 0.00064766 6.552e+05 2024-05-08 19:18:36,191 INFO [main.py:798]
{rank 0/64} MD step = 365000 step time: 00:00:00.165609 Performance: 70.006 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 19:18:42,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365000 73000 162.01 -28.147 17756 -17784 -17784 -0.00017144 -0.00053336 0.00026668 6.5542e+05 2024-05-08 19:18:59,853 INFO [main.py:798]
{rank 0/64} MD step = 365100 step time: 00:00:00.150463 Performance: 70.007 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 19:19:05,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365100 73020 158.67 -303.45 17390 -17693 -17693 -0.00049527 -0.00057146 0.00064766 6.5559e+05 2024-05-08 19:19:21,122 INFO [main.py:798]
{rank 0/64} MD step = 365200 step time: 00:00:00.164522 Performance: 70.009 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-08 19:19:27,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365200 73040 159.36 -348.31 17466 -17814 -17814 -0.00064766 -0.00055241 0.00053336 6.5573e+05 2024-05-08 19:19:43,524 INFO [main.py:798]
{rank 0/64} MD step = 365300 step time: 00:00:00.154012 Performance: 70.011 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-08 19:19:50,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365300 73060 162.02 190.65 17758 -17567 -17567 -0.00060956 -0.00060956 0.00040955 6.5594e+05 2024-05-08 19:20:06,673 INFO [main.py:798]
{rank 0/64} MD step = 365400 step time: 00:00:00.158963 Performance: 70.012 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-08 19:20:12,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365400 73080 158.11 -310.51 17329 -17639 -17639 -0.00068575 -0.00030002 0.00083814 6.5615e+05 2024-05-08 19:20:29,850 INFO [main.py:798]
{rank 0/64} MD step = 365500 step time: 00:00:00.152873 Performance: 70.013 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-08 19:20:34,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365500 73100 160.45 -92.861 17585 -17678 -17678 -0.00076195 -0.00053336 0.00053336 6.5631e+05 2024-05-08 19:20:50,380 INFO [main.py:798]
{rank 0/64} MD step = 365600 step time: 00:00:00.161097 Performance: 70.017 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-08 19:20:56,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365600 73120 162.23 -53.411 17780 -17834 -17834 -0.00053336 -0.00041907 0.00034288 6.5644e+05 2024-05-08 19:21:12,192 INFO [main.py:798]
{rank 0/64} MD step = 365700 step time: 00:00:00.162875 Performance: 70.019 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-08 19:21:18,525 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365700 73140 159.57 -143.83 17489 -17633 -17633 -0.00081909 -0.0010477 0.00080005 6.5664e+05 2024-05-08 19:21:34,282 INFO [main.py:798]
{rank 0/64} MD step = 365800 step time: 00:00:00.169558 Performance: 70.021 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-08 19:21:41,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365800 73160 160.04 67.956 17540 -17472 -17472 -0.00080481 -0.00076195 0.00087624 6.5683e+05 2024-05-08 19:21:57,265 INFO [main.py:798]
{rank 0/64} MD step = 365900 step time: 00:00:00.159423 Performance: 70.022 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-08 19:22:03,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365900 73180 157.67 -592.79 17281 -17874 -17874 -0.00060956 -0.00047622 0.00060956 6.5694e+05 2024-05-08 19:22:19,428 INFO [main.py:798]
{rank 0/64} MD step = 366000 step time: 00:00:00.155588 Performance: 70.024 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-08 19:22:27,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366000 73200 160.15 -58.191 17553 -17611 -17611 -0.00068575 -0.00064766 0.00053336 6.5716e+05 2024-05-08 19:22:43,342 INFO [main.py:798]
{rank 0/64} MD step = 366100 step time: 00:00:00.165454 Performance: 70.025 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-08 19:22:49,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366100 73220 160.15 -151.35 17553 -17704 -17704 -0.00089529 -0.00064766 0.00049527 6.5735e+05 2024-05-08 19:23:04,870 INFO [main.py:798]
{rank 0/64} MD step = 366200 step time: 00:00:00.164810 Performance: 70.027 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-08 19:23:14,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366200 73240 159.66 -70.365 17499 -17569 -17569 -0.0008429 -0.00068575 0.00049527 6.5749e+05 2024-05-08 19:23:30,540 INFO [main.py:798]
{rank 0/64} MD step = 366300 step time: 00:00:00.167396 Performance: 70.026 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-08 19:23:36,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366300 73260 159.44 -160.26 17475 -17635 -17635 -0.0006667 -0.00034288 0.0003143 6.5764e+05 2024-05-08 19:23:53,081 INFO [main.py:798]
{rank 0/64} MD step = 366400 step time: 00:00:00.161796 Performance: 70.028 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:24:00,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366400 73280 157.78 -516.03 17293 -17809 -17809 -0.00043812 -0.00064766 0.00099053 6.5784e+05 2024-05-08 19:24:16,903 INFO [main.py:798]
{rank 0/64} MD step = 366500 step time: 00:00:00.167774 Performance: 70.029 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:24:23,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366500 73300 159.65 -119.75 17498 -17618 -17618 -0.00047622 -0.00043812 0.0010286 6.5804e+05 2024-05-08 19:24:39,855 INFO [main.py:798]
{rank 0/64} MD step = 366600 step time: 00:00:00.158967 Performance: 70.030 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:24:46,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366600 73320 160.47 -110.87 17588 -17698 -17698 -0.00038097 -0.00068575 0.00022858 6.5818e+05 2024-05-08 19:25:02,202 INFO [main.py:798]
{rank 0/64} MD step = 366700 step time: 00:00:00.160420 Performance: 70.032 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:25:07,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366700 73340 158 -426.2 17317 -17743 -17743 -0.00095243 -0.00095243 0.00093339 6.584e+05 2024-05-08 19:25:24,178 INFO [main.py:798]
{rank 0/64} MD step = 366800 step time: 00:00:00.157344 Performance: 70.034 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:25:30,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366800 73360 159.11 -458.04 17439 -17897 -17897 -0.00099053 -0.00060956 0.00054289 6.5855e+05 2024-05-08 19:25:46,110 INFO [main.py:798]
{rank 0/64} MD step = 366900 step time: 00:00:00.160204 Performance: 70.036 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:25:54,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366900 73380 162.96 93.182 17860 -17767 -17767 -0.00068575 -0.00067623 0.00055241 6.5877e+05 2024-05-08 19:26:09,879 INFO [main.py:798]
{rank 0/64} MD step = 367000 step time: 00:00:00.166475 Performance: 70.037 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:26:17,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367000 73400 160.73 -229.91 17617 -17847 -17847 -0.00072385 -0.00015239 0.00034288 6.5896e+05 2024-05-08 19:26:33,431 INFO [main.py:798]
{rank 0/64} MD step = 367100 step time: 00:00:00.171188 Performance: 70.038 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:26:41,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367100 73420 162.97 173.92 17862 -17688 -17688 -0.0006667 -0.00099053 0.00077623 6.592e+05 2024-05-08 19:26:57,388 INFO [main.py:798]
{rank 0/64} MD step = 367200 step time: 00:00:00.162475 Performance: 70.038 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:27:04,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367200 73440 161.36 -74.396 17686 -17760 -17760 -0.00083814 -0.00085719 0.00053336 6.5936e+05 2024-05-08 19:27:20,488 INFO [main.py:798]
{rank 0/64} MD step = 367300 step time: 00:00:00.161631 Performance: 70.039 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:27:26,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367300 73460 157.33 -403.67 17243 -17647 -17647 -0.00026668 -0.00030478 0.00041907 6.5958e+05 2024-05-08 19:27:42,205 INFO [main.py:798]
{rank 0/64} MD step = 367400 step time: 00:00:00.150882 Performance: 70.042 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:27:48,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367400 73480 159.04 -151.04 17431 -17582 -17582 -0.00034288 -0.00085719 0.00043812 6.5975e+05 2024-05-08 19:28:04,955 INFO [main.py:798]
{rank 0/64} MD step = 367500 step time: 00:00:00.158784 Performance: 70.043 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:28:12,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367500 73500 159.75 -200.27 17509 -17709 -17709 -0.00099053 -0.00083814 0.00091434 6.5991e+05 2024-05-08 19:28:27,979 INFO [main.py:798]
{rank 0/64} MD step = 367600 step time: 00:00:00.157738 Performance: 70.044 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:28:37,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367600 73520 160.29 -69.493 17568 -17637 -17637 -0.00055241 -0.0007429 0.00068575 6.6007e+05 2024-05-08 19:28:55,185 INFO [main.py:798]
{rank 0/64} MD step = 367700 step time: 00:00:00.172724 Performance: 70.042 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:29:01,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367700 73540 162.64 149.42 17826 -17677 -17677 -0.00076195 -0.00068575 0.00062861 6.6025e+05 2024-05-08 19:29:17,303 INFO [main.py:798]
{rank 0/64} MD step = 367800 step time: 00:00:00.160791 Performance: 70.044 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-08 19:29:23,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367800 73560 161.45 5.794 17695 -17689 -17689 -0.00083814 -0.0004286 0.00060956 6.6046e+05 2024-05-08 19:29:39,956 INFO [main.py:798]
{rank 0/64} MD step = 367900 step time: 00:00:00.163583 Performance: 70.046 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:29:48,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367900 73580 160.83 10.728 17627 -17617 -17617 -0.00091434 -0.00051431 0.00060956 6.6066e+05 2024-05-08 19:30:04,401 INFO [main.py:798]
{rank 0/64} MD step = 368000 step time: 00:00:00.150748 Performance: 70.046 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:30:10,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368000 73600 160.63 23.238 17605 -17582 -17582 -0.00036193 -0.00081909 0.00095243 6.6081e+05 2024-05-08 19:30:30,822 INFO [main.py:798]
{rank 0/64} MD step = 368100 step time: 00:00:00.153410 Performance: 70.045 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:30:38,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368100 73620 160.91 -106.78 17636 -17743 -17743 -0.00053336 -0.00053336 0.00041907 6.6095e+05 2024-05-08 19:30:54,764 INFO [main.py:798]
{rank 0/64} MD step = 368200 step time: 00:00:00.146752 Performance: 70.045 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:31:00,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368200 73640 159.59 -254.62 17491 -17745 -17745 -0.0007048 -0.00053336 0.00035716 6.6114e+05 2024-05-08 19:31:16,436 INFO [main.py:798]
{rank 0/64} MD step = 368300 step time: 00:00:00.167274 Performance: 70.048 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:31:27,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368300 73660 160.27 -132.31 17566 -17699 -17699 -0.00080005 -0.00043812 0.00033335 6.6137e+05 2024-05-08 19:31:43,177 INFO [main.py:798]
{rank 0/64} MD step = 368400 step time: 00:00:00.149281 Performance: 70.046 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:31:49,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368400 73680 160.03 -296.42 17540 -17836 -17836 -0.00060956 -0.00053336 0.0007048 6.6154e+05 2024-05-08 19:32:04,680 INFO [main.py:798]
{rank 0/64} MD step = 368500 step time: 00:00:00.162099 Performance: 70.048 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:32:11,837 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368500 73700 159.34 -248.22 17464 -17712 -17712 -0.00068575 -0.00080005 0.00045717 6.6175e+05 2024-05-08 19:32:27,103 INFO [main.py:798]
{rank 0/64} MD step = 368600 step time: 00:00:00.147652 Performance: 70.050 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:32:35,714 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368600 73720 160.43 -82.885 17583 -17666 -17666 -0.00080005 -0.00062861 0.00080005 6.6189e+05 2024-05-08 19:32:51,821 INFO [main.py:798]
{rank 0/64} MD step = 368700 step time: 00:00:00.164816 Performance: 70.050 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:32:59,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368700 73740 159.79 -213.45 17513 -17727 -17727 -0.00087624 -0.00076195 0.00083814 6.6211e+05 2024-05-08 19:33:15,415 INFO [main.py:798]
{rank 0/64} MD step = 368800 step time: 00:00:00.163371 Performance: 70.051 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:33:22,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368800 73760 158.39 -440.41 17360 -17800 -17800 -0.00080957 -0.0010286 0.0004286 6.6228e+05 2024-05-08 19:33:38,467 INFO [main.py:798]
{rank 0/64} MD step = 368900 step time: 00:00:00.166782 Performance: 70.052 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:33:44,798 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368900 73780 161.1 -79.215 17657 -17736 -17736 -0.00085719 -0.00045717 0.0007429 6.6251e+05 2024-05-08 19:34:05,012 INFO [main.py:798]
{rank 0/64} MD step = 369000 step time: 00:00:00.168016 Performance: 70.051 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:34:11,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369000 73800 159.85 -142.76 17520 -17663 -17663 -0.00057146 -0.00088576 0.00033335 6.627e+05 2024-05-08 19:34:27,798 INFO [main.py:798]
{rank 0/64} MD step = 369100 step time: 00:00:00.164336 Performance: 70.052 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:34:34,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369100 73820 161.36 -56.083 17685 -17741 -17741 -0.00087624 -0.00057146 0.00043812 6.6288e+05 2024-05-08 19:34:50,389 INFO [main.py:798]
{rank 0/64} MD step = 369200 step time: 00:00:00.162086 Performance: 70.054 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:34:58,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369200 73840 158.63 -229.66 17386 -17616 -17616 -0.0006667 -0.00053336 0.00047622 6.6305e+05 2024-05-08 19:35:14,952 INFO [main.py:798]
{rank 0/64} MD step = 369300 step time: 00:00:00.152422 Performance: 70.054 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:35:22,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369300 73860 161.59 -5.8745 17711 -17716 -17716 -0.00043812 -0.00088576 0.00033335 6.6324e+05 2024-05-08 19:35:39,050 INFO [main.py:798]
{rank 0/64} MD step = 369400 step time: 00:00:00.152650 Performance: 70.054 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:35:47,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369400 73880 159.84 -181.73 17519 -17701 -17701 -0.00098101 -0.00068575 0.0007048 6.6343e+05 2024-05-08 19:36:03,973 INFO [main.py:798]
{rank 0/64} MD step = 369500 step time: 00:00:00.147504 Performance: 70.054 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:36:11,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369500 73900 161.76 -114.73 17729 -17843 -17843 -0.00067623 -0.00080005 0.00053336 6.6358e+05 2024-05-08 19:36:27,055 INFO [main.py:798]
{rank 0/64} MD step = 369600 step time: 00:00:00.149474 Performance: 70.055 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:36:36,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369600 73920 159.72 -145.9 17505 -17651 -17651 -0.00089529 -0.00049527 0.00083814 6.638e+05 2024-05-08 19:36:53,075 INFO [main.py:798]
{rank 0/64} MD step = 369700 step time: 00:00:00.159608 Performance: 70.054 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:37:01,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369700 73940 161.43 80.373 17692 -17612 -17612 -0.00057146 -0.00049527 0.0006667 6.6397e+05 2024-05-08 19:37:16,975 INFO [main.py:798]
{rank 0/64} MD step = 369800 step time: 00:00:00.159373 Performance: 70.055 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:37:23,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369800 73960 163.45 224.71 17914 -17689 -17689 -0.00091434 -0.00080005 0.00099053 6.6416e+05 2024-05-08 19:37:39,360 INFO [main.py:798]
{rank 0/64} MD step = 369900 step time: 00:00:00.156198 Performance: 70.057 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:37:58,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369900 73980 160.77 65.733 17620 -17555 -17555 -0.00055241 -0.00076195 0.0007429 6.6439e+05 2024-05-08 19:38:12,922 INFO [main.py:798]
{rank 0/64} MD step = 370000 step time: 00:00:00.146710 Performance: 70.050 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:38:24,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370000 74000 162.76 242.25 17839 -17597 -17597 -0.00041907 -0.0010286 0.00091434 6.6456e+05 2024-05-08 19:38:39,864 INFO [main.py:798]
{rank 0/64} MD step = 370100 step time: 00:00:00.160138 Performance: 70.048 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:38:46,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370100 74020 159.11 -186.13 17439 -17625 -17625 -0.00022858 0.00015239 0.00060956 6.6473e+05 2024-05-08 19:39:04,759 INFO [main.py:798]
{rank 0/64} MD step = 370200 step time: 00:00:00.149513 Performance: 70.048 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:39:15,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370200 74040 163.25 216.73 17892 -17675 -17675 -0.00047622 -0.0007048 0.00072385 6.649e+05 2024-05-08 19:39:31,272 INFO [main.py:798]
{rank 0/64} MD step = 370300 step time: 00:00:00.158502 Performance: 70.046 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:39:42,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370300 74060 161.17 -3.9987 17664 -17668 -17668 -0.00091434 -0.00045717 0.00037621 6.6509e+05 2024-05-08 19:39:58,274 INFO [main.py:798]
{rank 0/64} MD step = 370400 step time: 00:00:00.163796 Performance: 70.045 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:40:05,060 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370400 74080 158.78 -399.45 17402 -17802 -17802 -0.00057146 -0.00068575 0.00030478 6.6527e+05 2024-05-08 19:40:20,988 INFO [main.py:798]
{rank 0/64} MD step = 370500 step time: 00:00:00.160854 Performance: 70.046 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:40:28,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370500 74100 159.08 -273.14 17435 -17708 -17708 -0.00028573 -0.00041907 0.00057146 6.655e+05 2024-05-08 19:40:46,815 INFO [main.py:798]
{rank 0/64} MD step = 370600 step time: 00:00:00.158290 Performance: 70.045 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:40:52,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370600 74120 159.6 -87.553 17492 -17580 -17580 -0.00060956 -0.00051431 0.00030478 6.6567e+05 2024-05-08 19:41:08,791 INFO [main.py:798]
{rank 0/64} MD step = 370700 step time: 00:00:00.157982 Performance: 70.047 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:41:15,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370700 74140 160.62 -281.07 17604 -17885 -17885 -0.00091434 -0.00040002 0.00065718 6.6587e+05 2024-05-08 19:41:31,324 INFO [main.py:798]
{rank 0/64} MD step = 370800 step time: 00:00:00.160553 Performance: 70.049 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:41:37,817 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370800 74160 156.71 -662.9 17176 -17839 -17839 -0.000781 -0.00060956 0.00041907 6.6601e+05 2024-05-08 19:41:54,112 INFO [main.py:798]
{rank 0/64} MD step = 370900 step time: 00:00:00.159149 Performance: 70.050 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:42:01,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370900 74180 159.79 -175.54 17513 -17689 -17689 -0.00057146 -0.00072385 0.00041907 6.6616e+05 2024-05-08 19:42:18,561 INFO [main.py:798]
{rank 0/64} MD step = 371000 step time: 00:00:00.164380 Performance: 70.051 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:42:25,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371000 74200 159.78 -272.19 17513 -17785 -17785 -0.00080005 -0.00059051 0.00060956 6.6638e+05 2024-05-08 19:42:42,034 INFO [main.py:798]
{rank 0/64} MD step = 371100 step time: 00:00:00.160232 Performance: 70.052 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:42:50,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371100 74220 159.58 -238.66 17490 -17729 -17729 -0.00079052 -0.00081909 0.00051431 6.6657e+05 2024-05-08 19:43:06,908 INFO [main.py:798]
{rank 0/64} MD step = 371200 step time: 00:00:00.154481 Performance: 70.051 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:43:14,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371200 74240 160.05 -168.3 17542 -17710 -17710 -0.0003905 -0.00059051 0.00059051 6.6673e+05 2024-05-08 19:43:29,986 INFO [main.py:798]
{rank 0/64} MD step = 371300 step time: 00:00:00.161191 Performance: 70.053 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:43:36,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371300 74260 160.14 -221.49 17552 -17773 -17773 -0.00057146 -0.00099053 0.00049527 6.6691e+05 2024-05-08 19:43:52,239 INFO [main.py:798]
{rank 0/64} MD step = 371400 step time: 00:00:00.159353 Performance: 70.054 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:43:58,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371400 74280 160.67 -107.91 17610 -17718 -17718 -0.00099053 -0.00068575 0.00059051 6.6711e+05 2024-05-08 19:44:15,035 INFO [main.py:798]
{rank 0/64} MD step = 371500 step time: 00:00:00.165606 Performance: 70.056 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:44:21,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371500 74300 158.58 -478.05 17381 -17859 -17859 -0.00091434 -0.0010096 0.00053336 6.6732e+05 2024-05-08 19:44:37,605 INFO [main.py:798]
{rank 0/64} MD step = 371600 step time: 00:00:00.158716 Performance: 70.057 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:44:45,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371600 74320 160.99 -187.44 17644 -17832 -17832 -0.00064766 -0.00045717 0.00038097 6.6749e+05 2024-05-08 19:45:01,206 INFO [main.py:798]
{rank 0/64} MD step = 371700 step time: 00:00:00.171108 Performance: 70.058 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:45:10,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371700 74340 161.17 -251.47 17664 -17916 -17916 -0.00032383 -0.00060956 0.00060956 6.6772e+05 2024-05-08 19:45:26,813 INFO [main.py:798]
{rank 0/64} MD step = 371800 step time: 00:00:00.159986 Performance: 70.058 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:45:33,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371800 74360 159.58 -26.546 17491 -17517 -17517 -0.00054289 -0.00069528 0.00038097 6.6793e+05 2024-05-08 19:45:49,655 INFO [main.py:798]
{rank 0/64} MD step = 371900 step time: 00:00:00.157586 Performance: 70.059 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:45:55,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 371900 74380 158.99 -200.04 17425 -17625 -17625 -0.0007048 -0.00093339 0.00045717 6.6808e+05 2024-05-08 19:46:11,294 INFO [main.py:798]
{rank 0/64} MD step = 372000 step time: 00:00:00.161936 Performance: 70.061 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-08 19:46:17,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372000 74400 159.93 -153.28 17529 -17682 -17682 -0.00045717 -0.00053336 0.00040002 6.6821e+05 2024-05-08 19:46:33,355 INFO [main.py:798]
{rank 0/64} MD step = 372100 step time: 00:00:00.154169 Performance: 70.063 ns/day 0.343 hours/ns 4.055 steps/s 2024-05-08 19:46:39,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372100 74420 160.49 -195.28 17590 -17785 -17785 -0.00053336 -0.00087624 0.00053336 6.6838e+05 2024-05-08 19:46:55,589 INFO [main.py:798]
{rank 0/64} MD step = 372200 step time: 00:00:00.158009 Performance: 70.065 ns/day 0.343 hours/ns 4.055 steps/s 2024-05-08 19:47:02,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372200 74440 159.28 -348.44 17458 -17806 -17806 -0.00064766 -0.00029049 0.00068575 6.6859e+05 2024-05-08 19:47:18,030 INFO [main.py:798]
{rank 0/64} MD step = 372300 step time: 00:00:00.154800 Performance: 70.067 ns/day 0.343 hours/ns 4.055 steps/s 2024-05-08 19:47:24,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372300 74460 160.77 57.915 17620 -17562 -17562 -0.00083814 -0.00030478 0.00049527 6.6877e+05 2024-05-08 19:47:39,965 INFO [main.py:798]
{rank 0/64} MD step = 372400 step time: 00:00:00.160624 Performance: 70.069 ns/day 0.343 hours/ns 4.055 steps/s 2024-05-08 19:47:47,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372400 74480 158.54 -259.1 17376 -17635 -17635 -0.00076195 -0.00041907 0.00095243 6.6888e+05 2024-05-08 19:48:03,378 INFO [main.py:798]
{rank 0/64} MD step = 372500 step time: 00:00:00.164813 Performance: 70.070 ns/day 0.343 hours/ns 4.055 steps/s 2024-05-08 19:48:09,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372500 74500 161.5 65.88 17701 -17635 -17635 -0.00049527 -0.00084767 0.00069528 6.6907e+05 2024-05-08 19:48:24,698 INFO [main.py:798]
{rank 0/64} MD step = 372600 step time: 00:00:00.158114 Performance: 70.072 ns/day 0.343 hours/ns 4.055 steps/s 2024-05-08 19:48:31,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372600 74520 157.69 -284.5 17283 -17568 -17568 -0.00072385 -0.00058099 0.00057146 6.6924e+05 2024-05-08 19:48:47,324 INFO [main.py:798]
{rank 0/64} MD step = 372700 step time: 00:00:00.160261 Performance: 70.074 ns/day 0.342 hours/ns 4.055 steps/s 2024-05-08 19:48:53,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372700 74540 158.27 -438.91 17346 -17785 -17785 -0.00060956 -0.00072385 0.00064766 6.694e+05 2024-05-08 19:49:10,126 INFO [main.py:798]
{rank 0/64} MD step = 372800 step time: 00:00:00.164767 Performance: 70.075 ns/day 0.342 hours/ns 4.055 steps/s 2024-05-08 19:49:16,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372800 74560 160.67 -30.458 17610 -17640 -17640 -0.00059051 -0.00091434 0.00053336 6.6956e+05 2024-05-08 19:49:31,804 INFO [main.py:798]
{rank 0/64} MD step = 372900 step time: 00:00:00.161367 Performance: 70.078 ns/day 0.342 hours/ns 4.055 steps/s 2024-05-08 19:49:39,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372900 74580 161.11 -159.12 17658 -17817 -17817 -0.00053336 -0.00080005 0.00060956 6.6971e+05 2024-05-08 19:49:55,587 INFO [main.py:798]
{rank 0/64} MD step = 373000 step time: 00:00:00.153499 Performance: 70.078 ns/day 0.342 hours/ns 4.055 steps/s 2024-05-08 19:50:01,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373000 74600 160.17 -147.43 17555 -17703 -17703 -0.00071433 -0.00045717 0.00053336 6.699e+05 2024-05-08 19:50:17,733 INFO [main.py:798]
{rank 0/64} MD step = 373100 step time: 00:00:00.162283 Performance: 70.080 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:50:24,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373100 74620 160.29 -195.54 17568 -17763 -17763 -0.00064766 -0.0006667 0.00060956 6.7012e+05 2024-05-08 19:50:39,869 INFO [main.py:798]
{rank 0/64} MD step = 373200 step time: 00:00:00.157982 Performance: 70.082 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:50:50,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373200 74640 161.53 -251.2 17704 -17955 -17955 -0.00047622 -0.00075242 0.00094291 6.7032e+05 2024-05-08 19:51:05,782 INFO [main.py:798]
{rank 0/64} MD step = 373300 step time: 00:00:00.156073 Performance: 70.081 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:51:16,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373300 74660 162.36 269.42 17795 -17525 -17525 -0.00095243 -0.00041907 0.00049527 6.7054e+05 2024-05-08 19:51:31,752 INFO [main.py:798]
{rank 0/64} MD step = 373400 step time: 00:00:00.151315 Performance: 70.080 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:51:42,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373400 74680 158.5 -347.8 17372 -17719 -17719 -0.00049527 -0.00047622 0.00080005 6.707e+05 2024-05-08 19:51:57,134 INFO [main.py:798]
{rank 0/64} MD step = 373500 step time: 00:00:00.155631 Performance: 70.080 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:52:08,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373500 74700 158.64 -178.55 17388 -17566 -17566 -0.00087624 -0.00049527 0.00053336 6.7089e+05 2024-05-08 19:52:24,468 INFO [main.py:798]
{rank 0/64} MD step = 373600 step time: 00:00:00.163769 Performance: 70.078 ns/day 0.342 hours/ns 4.055 steps/s 2024-05-08 19:52:30,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373600 74720 161.61 205.78 17713 -17507 -17507 -0.0003905 -0.00053336 0.00080005 6.711e+05 2024-05-08 19:52:46,860 INFO [main.py:798]
{rank 0/64} MD step = 373700 step time: 00:00:00.160418 Performance: 70.079 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:52:53,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373700 74740 159.57 -268.53 17489 -17758 -17758 -0.00022858 -0.00080005 0.00068575 6.7126e+05 2024-05-08 19:53:08,587 INFO [main.py:798]
{rank 0/64} MD step = 373800 step time: 00:00:00.153289 Performance: 70.082 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:53:16,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373800 74760 164.33 350.31 18011 -17661 -17661 -0.00026668 -0.00091434 0.00046669 6.7142e+05 2024-05-08 19:53:31,964 INFO [main.py:798]
{rank 0/64} MD step = 373900 step time: 00:00:00.146493 Performance: 70.082 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:53:38,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 373900 74780 160.43 -94.75 17584 -17679 -17679 -0.00087624 -0.00076195 0.00028573 6.7159e+05 2024-05-08 19:53:54,452 INFO [main.py:798]
{rank 0/64} MD step = 374000 step time: 00:00:00.141424 Performance: 70.084 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:54:00,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374000 74800 159.31 -187.9 17461 -17649 -17649 -0.0007048 -0.00049527 0.00049527 6.7173e+05 2024-05-08 19:54:16,879 INFO [main.py:798]
{rank 0/64} MD step = 374100 step time: 00:00:00.147889 Performance: 70.086 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:54:23,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374100 74820 163.02 220.92 17867 -17647 -17647 -0.000781 -0.00047622 0.00060956 6.7192e+05 2024-05-08 19:54:39,855 INFO [main.py:798]
{rank 0/64} MD step = 374200 step time: 00:00:00.160390 Performance: 70.087 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:54:46,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374200 74840 159.12 -453.13 17440 -17893 -17893 -0.00053336 -0.00043812 0.0011048 6.7207e+05 2024-05-08 19:55:02,078 INFO [main.py:798]
{rank 0/64} MD step = 374300 step time: 00:00:00.150841 Performance: 70.089 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:55:14,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374300 74860 160.76 -111.56 17619 -17731 -17731 -0.00083814 -0.00030478 0.00027621 6.7226e+05 2024-05-08 19:55:30,085 INFO [main.py:798]
{rank 0/64} MD step = 374400 step time: 00:00:00.151981 Performance: 70.086 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:55:44,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374400 74880 157.98 -521.61 17315 -17836 -17836 -0.00045717 -0.00095243 0.000781 6.7242e+05 2024-05-08 19:56:00,524 INFO [main.py:798]
{rank 0/64} MD step = 374500 step time: 00:00:00.157655 Performance: 70.082 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:56:08,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374500 74900 161.11 104.6 17658 -17553 -17553 -0.00068575 -0.00086672 0.00076195 6.7255e+05 2024-05-08 19:56:24,798 INFO [main.py:798]
{rank 0/64} MD step = 374600 step time: 00:00:00.163779 Performance: 70.082 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:56:32,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374600 74920 158.2 -509.01 17339 -17848 -17848 -0.00080005 -0.00068575 0.00095243 6.7273e+05 2024-05-08 19:56:48,142 INFO [main.py:798]
{rank 0/64} MD step = 374700 step time: 00:00:00.161521 Performance: 70.083 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:56:54,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374700 74940 162.5 187.5 17810 -17623 -17623 -0.00071433 -0.00034288 0.0006667 6.7291e+05 2024-05-08 19:57:10,692 INFO [main.py:798]
{rank 0/64} MD step = 374800 step time: 00:00:00.167472 Performance: 70.085 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:57:18,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374800 74960 160.03 -230.81 17540 -17770 -17770 -0.00057146 -0.00028573 0.00068575 6.7306e+05 2024-05-08 19:57:34,666 INFO [main.py:798]
{rank 0/64} MD step = 374900 step time: 00:00:00.151470 Performance: 70.085 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:57:43,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 374900 74980 161.13 -140.86 17660 -17801 -17801 -0.00075242 -0.00087624 0.00053336 6.7321e+05 2024-05-08 19:57:59,697 INFO [main.py:798]
{rank 0/64} MD step = 375000 step time: 00:00:00.158889 Performance: 70.085 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:58:15,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375000 75000 158.58 -470.58 17381 -17851 -17851 -0.00049527 -0.00053336 0.00026668 6.734e+05 2024-05-08 19:58:32,090 INFO [main.py:798]
{rank 0/64} MD step = 375100 step time: 00:00:00.155985 Performance: 70.079 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:58:37,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375100 75020 159.89 -138.21 17525 -17663 -17663 -0.00055241 -0.00025716 0.00057146 6.7356e+05 2024-05-08 19:58:54,175 INFO [main.py:798]
{rank 0/64} MD step = 375200 step time: 00:00:00.146382 Performance: 70.081 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:59:04,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375200 75040 161.88 -98.381 17742 -17840 -17840 -0.00099053 -0.00060956 0.00076195 6.7375e+05 2024-05-08 19:59:20,938 INFO [main.py:798]
{rank 0/64} MD step = 375300 step time: 00:00:00.147850 Performance: 70.080 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:59:28,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375300 75060 160.51 -23.7 17592 -17616 -17616 -0.00053336 -0.0007048 0.0007429 6.7395e+05 2024-05-08 19:59:43,843 INFO [main.py:798]
{rank 0/64} MD step = 375400 step time: 00:00:00.151390 Performance: 70.081 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 19:59:58,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375400 75080 159.88 -196.52 17523 -17720 -17720 -0.00049527 -0.0006667 0.00040002 6.7408e+05 2024-05-08 20:00:14,635 INFO [main.py:798]
{rank 0/64} MD step = 375500 step time: 00:00:00.170382 Performance: 70.076 ns/day 0.342 hours/ns 4.055 steps/s 2024-05-08 20:00:20,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375500 75100 164.02 250.17 17976 -17726 -17726 -0.00061908 -0.00058099 0.00034288 6.743e+05 2024-05-08 20:00:35,717 INFO [main.py:798]
{rank 0/64} MD step = 375600 step time: 00:00:00.171729 Performance: 70.079 ns/day 0.342 hours/ns 4.055 steps/s 2024-05-08 20:00:42,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375600 75120 161.3 4.1575 17679 -17675 -17675 -0.00069528 -0.00041907 0.00064766 6.7445e+05 2024-05-08 20:00:57,239 INFO [main.py:798]
{rank 0/64} MD step = 375700 step time: 00:00:00.164052 Performance: 70.081 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 20:01:04,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375700 75140 160.35 87.109 17574 -17487 -17487 -0.00060956 -0.00045717 0.00073337 6.7463e+05 2024-05-08 20:01:21,063 INFO [main.py:798]
{rank 0/64} MD step = 375800 step time: 00:00:00.166305 Performance: 70.082 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 20:01:28,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375800 75160 160.23 58.263 17561 -17503 -17503 -0.00087624 -0.00069528 0.00073337 6.7484e+05 2024-05-08 20:01:44,251 INFO [main.py:798]
{rank 0/64} MD step = 375900 step time: 00:00:00.167941 Performance: 70.083 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 20:01:49,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375900 75180 159.49 -360.99 17480 -17841 -17841 -0.00077147 -0.00085719 0.0010286 6.7503e+05 2024-05-08 20:02:04,882 INFO [main.py:798]
{rank 0/64} MD step = 376000 step time: 00:00:00.170726 Performance: 70.086 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 20:02:12,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376000 75200 159.99 -236.15 17535 -17771 -17771 -0.00057146 -0.00083814 0.00060956 6.752e+05 2024-05-08 20:02:27,616 INFO [main.py:798]
{rank 0/64} MD step = 376100 step time: 00:00:00.157438 Performance: 70.088 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 20:02:35,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376100 75220 159.46 -241.51 17477 -17719 -17719 -0.00060003 -0.00085719 0.00080005 6.7536e+05 2024-05-08 20:02:50,303 INFO [main.py:798]
{rank 0/64} MD step = 376200 step time: 00:00:00.145157 Performance: 70.089 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 20:02:58,123 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376200 75240 158.02 -432.03 17319 -17751 -17751 -0.00053336 -0.000781 0.00030478 6.7554e+05 2024-05-08 20:03:14,095 INFO [main.py:798]
{rank 0/64} MD step = 376300 step time: 00:00:00.167298 Performance: 70.090 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 20:03:21,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376300 75260 158.78 -322.13 17402 -17724 -17724 -0.00076195 -0.00057146 0.00030478 6.7573e+05 2024-05-08 20:03:37,090 INFO [main.py:798]
{rank 0/64} MD step = 376400 step time: 00:00:00.162530 Performance: 70.091 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 20:03:43,645 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376400 75280 159.79 -212.39 17513 -17725 -17725 -0.00038097 -0.00049527 0.00095243 6.7594e+05 2024-05-08 20:03:59,714 INFO [main.py:798]
{rank 0/64} MD step = 376500 step time: 00:00:00.167036 Performance: 70.093 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 20:04:06,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376500 75300 161.37 -165.91 17686 -17852 -17852 -0.00060956 -0.00053336 0.00038097 6.7613e+05 2024-05-08 20:04:22,484 INFO [main.py:798]
{rank 0/64} MD step = 376600 step time: 00:00:00.160463 Performance: 70.094 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 20:04:28,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376600 75320 158.09 -331.68 17327 -17659 -17659 -0.0006667 -0.00057146 0.00040955 6.7631e+05 2024-05-08 20:04:44,841 INFO [main.py:798]
{rank 0/64} MD step = 376700 step time: 00:00:00.161077 Performance: 70.096 ns/day 0.342 hours/ns 4.056 steps/s 2024-05-08 20:04:52,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376700 75340 159.84 -358.6 17519 -17877 -17877 -0.00080005 -0.00053336 0.00095243 6.7648e+05 2024-05-08 20:05:07,921 INFO [main.py:798]
{rank 0/64} MD step = 376800 step time: 00:00:00.165783 Performance: 70.097 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:05:14,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376800 75360 159.21 -399.77 17449 -17849 -17849 -0.00087624 -0.00034288 0.00047622 6.7662e+05 2024-05-08 20:05:31,095 INFO [main.py:798]
{rank 0/64} MD step = 376900 step time: 00:00:00.159863 Performance: 70.098 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:05:36,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376900 75380 161.31 -252.73 17680 -17933 -17933 -0.00087624 -0.00087624 0.00091434 6.7676e+05 2024-05-08 20:05:53,038 INFO [main.py:798]
{rank 0/64} MD step = 377000 step time: 00:00:00.167050 Performance: 70.100 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:05:59,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377000 75400 158.83 -307.27 17408 -17715 -17715 -0.00045717 -0.00076195 0.00038097 6.7695e+05 2024-05-08 20:06:15,395 INFO [main.py:798]
{rank 0/64} MD step = 377100 step time: 00:00:00.162086 Performance: 70.102 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:06:21,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377100 75420 159.16 -217.21 17444 -17661 -17661 -0.00049527 -0.00076195 0.00049527 6.7713e+05 2024-05-08 20:06:37,611 INFO [main.py:798]
{rank 0/64} MD step = 377200 step time: 00:00:00.149577 Performance: 70.104 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:06:43,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377200 75440 159.93 -355.2 17529 -17884 -17884 -0.00085719 -0.00060003 0.00072385 6.773e+05 2024-05-08 20:07:00,495 INFO [main.py:798]
{rank 0/64} MD step = 377300 step time: 00:00:00.168097 Performance: 70.105 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:07:11,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377300 75460 159.87 -432.72 17522 -17955 -17955 -0.00087624 -0.00072385 0.00053336 6.7747e+05 2024-05-08 20:07:27,481 INFO [main.py:798]
{rank 0/64} MD step = 377400 step time: 00:00:00.160677 Performance: 70.103 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:07:33,994 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377400 75480 161.39 144.41 17689 -17544 -17544 -0.0010286 -0.00038097 0.00087624 6.7766e+05 2024-05-08 20:07:50,340 INFO [main.py:798]
{rank 0/64} MD step = 377500 step time: 00:00:00.162346 Performance: 70.105 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:08:04,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377500 75500 157.55 -514.57 17267 -17782 -17782 -0.00076195 -0.00081909 0.00045717 6.7784e+05 2024-05-08 20:08:20,477 INFO [main.py:798]
{rank 0/64} MD step = 377600 step time: 00:00:00.159581 Performance: 70.100 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:08:31,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377600 75520 158.58 -310.5 17381 -17691 -17691 -0.00060003 -0.0007048 0.00055241 6.7803e+05 2024-05-08 20:08:47,552 INFO [main.py:798]
{rank 0/64} MD step = 377700 step time: 00:00:00.158284 Performance: 70.099 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:08:54,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377700 75540 160.39 -136.6 17579 -17716 -17716 -0.00091434 -0.00093339 0.00076195 6.7822e+05 2024-05-08 20:09:10,514 INFO [main.py:798]
{rank 0/64} MD step = 377800 step time: 00:00:00.154019 Performance: 70.100 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:09:16,459 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377800 75560 159.54 -139.96 17485 -17625 -17625 -0.0007048 -0.00049527 0.00049527 6.784e+05 2024-05-08 20:09:32,232 INFO [main.py:798]
{rank 0/64} MD step = 377900 step time: 00:00:00.151965 Performance: 70.102 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:09:38,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377900 75580 159.74 -195.39 17507 -17703 -17703 -0.00049527 -0.00072385 0.00068575 6.7856e+05 2024-05-08 20:09:54,687 INFO [main.py:798]
{rank 0/64} MD step = 378000 step time: 00:00:00.158572 Performance: 70.104 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:10:01,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378000 75600 162.01 389.52 17756 -17367 -17367 -0.00080005 -0.00091434 0.00055241 6.7876e+05 2024-05-08 20:10:17,671 INFO [main.py:798]
{rank 0/64} MD step = 378100 step time: 00:00:00.149584 Performance: 70.105 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:10:23,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378100 75620 163.37 95.403 17906 -17811 -17811 -0.00049527 -0.00083814 0.00090481 6.7888e+05 2024-05-08 20:10:39,484 INFO [main.py:798]
{rank 0/64} MD step = 378200 step time: 00:00:00.157953 Performance: 70.107 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:10:45,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378200 75640 160.12 -264.67 17550 -17814 -17814 -0.00068575 -0.00038097 0.00045717 6.7915e+05 2024-05-08 20:11:01,402 INFO [main.py:798]
{rank 0/64} MD step = 378300 step time: 00:00:00.153710 Performance: 70.109 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:11:07,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378300 75660 160.72 180.19 17616 -17435 -17435 -0.00041907 -0.0006667 0.00049527 6.7932e+05 2024-05-08 20:11:25,116 INFO [main.py:798]
{rank 0/64} MD step = 378400 step time: 00:00:00.160297 Performance: 70.110 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:11:31,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378400 75680 160.79 -256.96 17623 -17879 -17879 -0.0007048 -0.00054289 0.00058099 6.7943e+05 2024-05-08 20:11:46,925 INFO [main.py:798]
{rank 0/64} MD step = 378500 step time: 00:00:00.165388 Performance: 70.112 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-08 20:11:52,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378500 75700 160.96 -162.55 17641 -17804 -17804 -0.00076195 -0.00091434 0.00043812 6.7963e+05 2024-05-08 20:12:08,538 INFO [main.py:798]
{rank 0/64} MD step = 378600 step time: 00:00:00.162653 Performance: 70.114 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 20:12:13,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378600 75720 159.13 -261.84 17441 -17702 -17702 -0.00030478 -0.00087624 0.00049527 6.7983e+05 2024-05-08 20:12:30,022 INFO [main.py:798]
{rank 0/64} MD step = 378700 step time: 00:00:00.162102 Performance: 70.117 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 20:12:35,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378700 75740 159.55 -148.83 17487 -17636 -17636 -0.00076195 -0.00083814 0.00034288 6.8e+05 2024-05-08 20:12:51,767 INFO [main.py:798]
{rank 0/64} MD step = 378800 step time: 00:00:00.161678 Performance: 70.119 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 20:12:57,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378800 75760 160.56 -217.14 17598 -17815 -17815 -0.00057146 -0.00068575 0.00032383 6.8017e+05 2024-05-08 20:13:13,772 INFO [main.py:798]
{rank 0/64} MD step = 378900 step time: 00:00:00.166710 Performance: 70.121 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 20:13:20,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378900 75780 160.81 -104.66 17625 -17729 -17729 -0.00040002 -0.0010286 0.00053336 6.8044e+05 2024-05-08 20:13:36,685 INFO [main.py:798]
{rank 0/64} MD step = 379000 step time: 00:00:00.165738 Performance: 70.122 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 20:13:43,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379000 75800 160.5 -224.28 17591 -17815 -17815 -0.00064766 -0.00053336 0.00047622 6.8058e+05 2024-05-08 20:13:59,198 INFO [main.py:798]
{rank 0/64} MD step = 379100 step time: 00:00:00.164679 Performance: 70.124 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 20:14:05,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379100 75820 158.1 -387.12 17328 -17715 -17715 -0.00091434 -0.00085957 0.00068575 6.8077e+05 2024-05-08 20:14:21,684 INFO [main.py:798]
{rank 0/64} MD step = 379200 step time: 00:00:00.157895 Performance: 70.125 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 20:14:28,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379200 75840 160.14 -165.04 17552 -17717 -17717 -0.0010286 -0.00068575 0.00053336 6.8095e+05 2024-05-08 20:14:44,616 INFO [main.py:798]
{rank 0/64} MD step = 379300 step time: 00:00:00.151139 Performance: 70.127 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 20:14:52,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379300 75860 157.41 -433.29 17252 -17685 -17685 -0.00045717 -0.00049527 0.00049527 6.8111e+05 2024-05-08 20:15:08,505 INFO [main.py:798]
{rank 0/64} MD step = 379400 step time: 00:00:00.163218 Performance: 70.127 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 20:15:16,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379400 75880 161.63 48.927 17715 -17666 -17666 -0.00064766 -0.00022858 0.00041907 6.8128e+05 2024-05-08 20:15:32,247 INFO [main.py:798]
{rank 0/64} MD step = 379500 step time: 00:00:00.160980 Performance: 70.128 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 20:15:38,058 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379500 75900 161.76 -60.692 17729 -17790 -17790 -0.00045717 -0.00038097 0.0006667 6.8143e+05 2024-05-08 20:15:53,670 INFO [main.py:798]
{rank 0/64} MD step = 379600 step time: 00:00:00.160061 Performance: 70.130 ns/day 0.342 hours/ns 4.058 steps/s 2024-05-08 20:15:59,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379600 75920 159.39 -177.69 17470 -17648 -17648 -0.00080005 -0.00049527 0.00034288 6.8163e+05 2024-05-08 20:16:15,260 INFO [main.py:798]
{rank 0/64} MD step = 379700 step time: 00:00:00.163160 Performance: 70.133 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:16:21,592 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379700 75940 161.4 -252.51 17690 -17942 -17942 -0.00057146 -0.00040002 0.00091434 6.8175e+05 2024-05-08 20:16:37,181 INFO [main.py:798]
{rank 0/64} MD step = 379800 step time: 00:00:00.162537 Performance: 70.135 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:16:47,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379800 75960 159.52 -331.53 17484 -17816 -17816 -0.00060956 -0.00068575 0.00041907 6.8201e+05 2024-05-08 20:17:02,629 INFO [main.py:798]
{rank 0/64} MD step = 379900 step time: 00:00:00.159929 Performance: 70.134 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:17:09,534 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379900 75980 159.43 -325.43 17474 -17799 -17799 -0.00081909 -0.00053336 0.00064766 6.8221e+05 2024-05-08 20:17:26,584 INFO [main.py:798]
{rank 0/64} MD step = 380000 step time: 00:00:00.161494 Performance: 70.134 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:17:33,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380000 76000 159.23 -370.08 17452 -17822 -17822 -0.00091434 -0.00083814 0.00051431 6.8241e+05 2024-05-08 20:17:49,258 INFO [main.py:798]
{rank 0/64} MD step = 380100 step time: 00:00:00.159355 Performance: 70.136 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:17:55,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380100 76020 160.07 -339.76 17544 -17884 -17884 -0.00099053 -0.00080005 0.00080005 6.8257e+05 2024-05-08 20:18:11,767 INFO [main.py:798]
{rank 0/64} MD step = 380200 step time: 00:00:00.165197 Performance: 70.138 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:18:23,809 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380200 76040 160.63 -151.48 17605 -17757 -17757 -0.00053336 -0.00089529 0.00099053 6.8277e+05 2024-05-08 20:18:39,207 INFO [main.py:798]
{rank 0/64} MD step = 380300 step time: 00:00:00.155788 Performance: 70.135 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:18:46,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380300 76060 157.61 -583.85 17274 -17858 -17858 -0.00095243 -0.00081909 0.00030478 6.8296e+05 2024-05-08 20:19:01,014 INFO [main.py:798]
{rank 0/64} MD step = 380400 step time: 00:00:00.137228 Performance: 70.138 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:19:11,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380400 76080 159.92 -62.106 17527 -17589 -17589 -0.00053336 -0.00068575 0.00045717 6.8313e+05 2024-05-08 20:19:27,070 INFO [main.py:798]
{rank 0/64} MD step = 380500 step time: 00:00:00.161516 Performance: 70.136 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:19:33,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380500 76100 158.53 -362.15 17375 -17737 -17737 -0.00072385 -0.00053336 0.00049527 6.8329e+05 2024-05-08 20:19:49,872 INFO [main.py:798]
{rank 0/64} MD step = 380600 step time: 00:00:00.148838 Performance: 70.138 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:19:56,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380600 76120 163.63 112.32 17935 -17822 -17822 -0.00032383 -0.00095243 0.00090481 6.8345e+05 2024-05-08 20:20:12,536 INFO [main.py:798]
{rank 0/64} MD step = 380700 step time: 00:00:00.150211 Performance: 70.139 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:20:17,367 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380700 76140 163 120.24 17865 -17745 -17745 -0.00064766 -0.0007048 0.00041907 6.8364e+05 2024-05-08 20:20:33,449 INFO [main.py:798]
{rank 0/64} MD step = 380800 step time: 00:00:00.148003 Performance: 70.142 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:20:42,030 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380800 76160 159.85 -68.193 17520 -17588 -17588 -0.00083814 -0.00081909 0.00059051 6.8381e+05 2024-05-08 20:20:57,979 INFO [main.py:798]
{rank 0/64} MD step = 380900 step time: 00:00:00.161820 Performance: 70.142 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:21:04,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380900 76180 157.23 -318.42 17233 -17551 -17551 -0.00076195 -0.00041907 0.0007429 6.8396e+05 2024-05-08 20:21:20,457 INFO [main.py:798]
{rank 0/64} MD step = 381000 step time: 00:00:00.151049 Performance: 70.144 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:21:28,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381000 76200 159.37 -138.77 17467 -17606 -17606 -0.00053336 -0.00091434 0.00041907 6.8418e+05 2024-05-08 20:21:44,442 INFO [main.py:798]
{rank 0/64} MD step = 381100 step time: 00:00:00.145104 Performance: 70.144 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:21:50,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381100 76220 159.19 -203.95 17448 -17652 -17652 -0.00091434 -0.00034288 0.00072385 6.8435e+05 2024-05-08 20:22:06,312 INFO [main.py:798]
{rank 0/64} MD step = 381200 step time: 00:00:00.174683 Performance: 70.146 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:22:15,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381200 76240 161.19 -62.658 17666 -17729 -17729 -0.00060956 -0.00072385 0.00053336 6.8451e+05 2024-05-08 20:22:32,291 INFO [main.py:798]
{rank 0/64} MD step = 381300 step time: 00:00:00.157394 Performance: 70.145 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:22:39,960 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381300 76260 161.83 156.41 17737 -17581 -17581 -0.00094291 -0.0007048 0.00057146 6.8469e+05 2024-05-08 20:22:55,965 INFO [main.py:798]
{rank 0/64} MD step = 381400 step time: 00:00:00.158437 Performance: 70.146 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:23:02,955 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381400 76280 159.87 -268.4 17522 -17791 -17791 -0.00045717 -0.00068575 0.00095243 6.8487e+05 2024-05-08 20:23:18,491 INFO [main.py:798]
{rank 0/64} MD step = 381500 step time: 00:00:00.152194 Performance: 70.148 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:23:24,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 159.02 -123.92 17429 -17553 -17553 -0.00080005 -0.00060956 0.00063813 6.8499e+05 2024-05-08 20:23:40,562 INFO [main.py:798]
{rank 0/64} MD step = 381600 step time: 00:00:00.148069 Performance: 70.150 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:23:46,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381600 76320 160.79 -117.53 17623 -17740 -17740 -0.00065718 -0.00082862 0.00095243 6.852e+05 2024-05-08 20:24:02,605 INFO [main.py:798]
{rank 0/64} MD step = 381700 step time: 00:00:00.160179 Performance: 70.152 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:24:10,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381700 76340 160.22 -16.358 17560 -17577 -17577 -0.00072385 -0.00060956 0.00026668 6.8537e+05 2024-05-08 20:24:27,222 INFO [main.py:798]
{rank 0/64} MD step = 381800 step time: 00:00:00.159394 Performance: 70.152 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:24:42,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381800 76360 162.48 186.98 17808 -17621 -17621 -0.00071433 -0.00083814 0.00068575 6.8551e+05 2024-05-08 20:24:58,773 INFO [main.py:798]
{rank 0/64} MD step = 381900 step time: 00:00:00.162868 Performance: 70.146 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:25:05,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381900 76380 158.48 -642.9 17370 -18012 -18012 -0.00088576 -0.00040002 0.00076195 6.8568e+05 2024-05-08 20:25:21,505 INFO [main.py:798]
{rank 0/64} MD step = 382000 step time: 00:00:00.152207 Performance: 70.148 ns/day 0.342 hours/ns 4.059 steps/s 2024-05-08 20:25:29,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382000 76400 159.89 -227.55 17524 -17751 -17751 -0.000781 -0.00068575 0.00069528 6.8587e+05 2024-05-08 20:25:44,110 INFO [main.py:798]
{rank 0/64} MD step = 382100 step time: 00:00:00.149365 Performance: 70.149 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:25:49,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382100 76420 159.92 -178.49 17527 -17706 -17706 -0.00083814 -0.00026668 0.00085719 6.8602e+05 2024-05-08 20:26:05,051 INFO [main.py:798]
{rank 0/64} MD step = 382200 step time: 00:00:00.158768 Performance: 70.152 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:26:12,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382200 76440 158.68 -429.44 17392 -17821 -17821 -0.0007429 -0.00057146 0.00038097 6.8616e+05 2024-05-08 20:26:28,646 INFO [main.py:798]
{rank 0/64} MD step = 382300 step time: 00:00:00.157358 Performance: 70.153 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:26:37,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382300 76460 158.9 -271.53 17416 -17687 -17687 -0.00057146 -0.00060956 0.00045717 6.8639e+05 2024-05-08 20:26:53,836 INFO [main.py:798]
{rank 0/64} MD step = 382400 step time: 00:00:00.163389 Performance: 70.152 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:27:05,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382400 76480 160.87 30.226 17631 -17601 -17601 -0.00095243 -0.00083814 0.00068575 6.8659e+05 2024-05-08 20:27:22,716 INFO [main.py:798]
{rank 0/64} MD step = 382500 step time: 00:00:00.156988 Performance: 70.149 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:27:30,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382500 76500 158.57 -288.04 17379 -17667 -17667 -0.00034288 -0.0007429 0.00041907 6.8676e+05 2024-05-08 20:27:46,774 INFO [main.py:798]
{rank 0/64} MD step = 382600 step time: 00:00:00.164570 Performance: 70.150 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:27:54,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382600 76520 162.71 154.42 17834 -17679 -17679 -0.00019049 -0.00068575 0.00068575 6.869e+05 2024-05-08 20:28:10,878 INFO [main.py:798]
{rank 0/64} MD step = 382700 step time: 00:00:00.158344 Performance: 70.150 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:28:19,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382700 76540 158.59 -473.15 17382 -17855 -17855 -0.00081909 -0.00047622 0.00085719 6.8709e+05 2024-05-08 20:28:35,140 INFO [main.py:798]
{rank 0/64} MD step = 382800 step time: 00:00:00.163425 Performance: 70.150 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:28:41,375 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382800 76560 157.81 -376.7 17297 -17673 -17673 -0.0007429 -0.00034288 0.00062861 6.8734e+05 2024-05-08 20:28:57,426 INFO [main.py:798]
{rank 0/64} MD step = 382900 step time: 00:00:00.161932 Performance: 70.152 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:29:03,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382900 76580 159.16 -50.522 17444 -17494 -17494 -0.00068575 -0.0007048 0.00085719 6.8751e+05 2024-05-08 20:29:19,018 INFO [main.py:798]
{rank 0/64} MD step = 383000 step time: 00:00:00.164800 Performance: 70.154 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:29:26,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383000 76600 159.49 -250.03 17480 -17730 -17730 -0.00083814 -0.00062861 0.00083814 6.8766e+05 2024-05-08 20:29:42,360 INFO [main.py:798]
{rank 0/64} MD step = 383100 step time: 00:00:00.164054 Performance: 70.155 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:29:48,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383100 76620 158.5 -229.82 17372 -17602 -17602 -0.00049527 -0.00080005 0.00062861 6.8785e+05 2024-05-08 20:30:04,245 INFO [main.py:798]
{rank 0/64} MD step = 383200 step time: 00:00:00.163555 Performance: 70.157 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:30:09,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383200 76640 156.45 -609.59 17147 -17757 -17757 -0.00080005 -0.00065718 0.00053336 6.88e+05 2024-05-08 20:30:26,007 INFO [main.py:798]
{rank 0/64} MD step = 383300 step time: 00:00:00.161716 Performance: 70.159 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:30:32,647 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383300 76660 158.53 -459.33 17375 -17834 -17834 -0.00026668 -0.00081909 0.00061908 6.8818e+05 2024-05-08 20:30:48,201 INFO [main.py:798]
{rank 0/64} MD step = 383400 step time: 00:00:00.160451 Performance: 70.161 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:30:56,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383400 76680 159.72 -221.51 17505 -17727 -17727 -0.0003143 -0.00083814 0.00050479 6.8839e+05 2024-05-08 20:31:12,313 INFO [main.py:798]
{rank 0/64} MD step = 383500 step time: 00:00:00.164910 Performance: 70.162 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:31:18,357 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383500 76700 159.75 -233.32 17508 -17742 -17742 -0.00038097 -0.0007429 0.00041907 6.8851e+05 2024-05-08 20:31:34,009 INFO [main.py:798]
{rank 0/64} MD step = 383600 step time: 00:00:00.157924 Performance: 70.164 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:31:41,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383600 76720 162.09 151.6 17766 -17614 -17614 -0.00085719 -0.00099053 0.00091434 6.8872e+05 2024-05-08 20:31:57,115 INFO [main.py:798]
{rank 0/64} MD step = 383700 step time: 00:00:00.170604 Performance: 70.165 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:32:03,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383700 76740 160.65 -185.16 17608 -17793 -17793 -0.00083814 -0.00040002 0.00038097 6.8888e+05 2024-05-08 20:32:18,999 INFO [main.py:798]
{rank 0/64} MD step = 383800 step time: 00:00:00.164787 Performance: 70.167 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:32:28,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383800 76760 159.28 -222.2 17457 -17679 -17679 -0.00041907 -0.00095243 0.00015239 6.891e+05 2024-05-08 20:32:44,658 INFO [main.py:798]
{rank 0/64} MD step = 383900 step time: 00:00:00.163807 Performance: 70.166 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:32:50,345 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383900 76780 158.8 -123.79 17405 -17528 -17528 -0.00053336 -0.00076195 0.00051431 6.8926e+05 2024-05-08 20:33:06,089 INFO [main.py:798]
{rank 0/64} MD step = 384000 step time: 00:00:00.163411 Performance: 70.169 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:33:26,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384000 76800 158.93 -363.44 17419 -17782 -17782 -0.0010096 -0.00081909 0.00085719 6.8932e+05 2024-05-08 20:33:43,950 INFO [main.py:798]
{rank 0/64} MD step = 384100 step time: 00:00:00.151761 Performance: 70.159 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:33:55,715 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384100 76820 159.54 -312.88 17485 -17798 -17798 -0.00057146 -0.00020001 0.00080005 6.8951e+05 2024-05-08 20:34:11,533 INFO [main.py:798]
{rank 0/64} MD step = 384200 step time: 00:00:00.142550 Performance: 70.157 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:34:20,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384200 76840 158.17 -235.5 17336 -17571 -17571 -0.00068575 -0.00068575 0.00085719 6.8969e+05 2024-05-08 20:34:38,383 INFO [main.py:798]
{rank 0/64} MD step = 384300 step time: 00:00:00.145032 Performance: 70.155 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:34:46,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384300 76860 158.67 -226.4 17390 -17616 -17616 -0.00045717 -0.00093339 0.00053336 6.8992e+05 2024-05-08 20:35:02,006 INFO [main.py:798]
{rank 0/64} MD step = 384400 step time: 00:00:00.159632 Performance: 70.156 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:35:09,496 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384400 76880 162.28 36.62 17786 -17749 -17749 -0.00095243 -0.00026668 0.00064766 6.9007e+05 2024-05-08 20:35:25,187 INFO [main.py:798]
{rank 0/64} MD step = 384500 step time: 00:00:00.158528 Performance: 70.157 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:35:32,501 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384500 76900 160.22 -17.554 17561 -17578 -17578 -0.00099053 -0.00043812 0.00064766 6.9028e+05 2024-05-08 20:35:48,348 INFO [main.py:798]
{rank 0/64} MD step = 384600 step time: 00:00:00.158795 Performance: 70.158 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:35:52,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384600 76920 158.26 -299.1 17345 -17644 -17644 -0.00097148 -0.00043812 0.00064766 6.9044e+05 2024-05-08 20:36:10,157 INFO [main.py:798]
{rank 0/64} MD step = 384700 step time: 00:00:00.164828 Performance: 70.160 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:36:16,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384700 76940 161.18 -29.648 17666 -17696 -17696 -0.00051431 -0.00059051 0.0006667 6.9058e+05 2024-05-08 20:36:32,567 INFO [main.py:798]
{rank 0/64} MD step = 384800 step time: 00:00:00.163440 Performance: 70.162 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:36:39,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384800 76960 156.52 -432.64 17154 -17587 -17587 -0.00057146 -0.00041907 0.00081909 6.9079e+05 2024-05-08 20:36:55,429 INFO [main.py:798]
{rank 0/64} MD step = 384900 step time: 00:00:00.166789 Performance: 70.163 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:37:02,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 384900 76980 159.34 -14.664 17464 -17479 -17479 -0.00055241 -0.00045717 0.00099053 6.9095e+05 2024-05-08 20:37:18,061 INFO [main.py:798]
{rank 0/64} MD step = 385000 step time: 00:00:00.168327 Performance: 70.164 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:37:25,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385000 77000 162.77 8.5585 17840 -17832 -17832 -0.00095243 -0.00083814 0.00072385 6.9116e+05 2024-05-08 20:37:42,500 INFO [main.py:798]
{rank 0/64} MD step = 385100 step time: 00:00:00.167924 Performance: 70.165 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:37:56,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385100 77020 160.12 -96.286 17549 -17645 -17645 -0.00088576 -0.00038097 0.00085719 6.9136e+05 2024-05-08 20:38:12,574 INFO [main.py:798]
{rank 0/64} MD step = 385200 step time: 00:00:00.167539 Performance: 70.160 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:38:22,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385200 77040 159.8 -211.73 17514 -17726 -17726 -0.00043812 -0.00076195 0.00045717 6.9152e+05 2024-05-08 20:38:38,675 INFO [main.py:798]
{rank 0/64} MD step = 385300 step time: 00:00:00.156143 Performance: 70.159 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:38:46,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385300 77060 156.82 -427.23 17187 -17615 -17615 -0.00055241 -0.00099053 0.00052384 6.9168e+05 2024-05-08 20:39:03,357 INFO [main.py:798]
{rank 0/64} MD step = 385400 step time: 00:00:00.161887 Performance: 70.159 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:39:10,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385400 77080 161.27 -57.035 17675 -17732 -17732 -0.00072385 -0.0007048 0.00029525 6.9189e+05 2024-05-08 20:39:27,314 INFO [main.py:798]
{rank 0/64} MD step = 385500 step time: 00:00:00.174500 Performance: 70.160 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:39:38,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385500 77100 158.47 -373.84 17368 -17742 -17742 -0.0007429 -0.00078576 0.00089529 6.9207e+05 2024-05-08 20:39:54,825 INFO [main.py:798]
{rank 0/64} MD step = 385600 step time: 00:00:00.154661 Performance: 70.158 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:40:00,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385600 77120 158.97 -368 17424 -17792 -17792 -0.00041907 -0.00045717 0.00057146 6.9227e+05 2024-05-08 20:40:16,359 INFO [main.py:798]
{rank 0/64} MD step = 385700 step time: 00:00:00.179510 Performance: 70.160 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:40:23,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385700 77140 158.86 -354.88 17412 -17767 -17767 -0.00059051 -0.00045717 0.00055241 6.9247e+05 2024-05-08 20:40:38,693 INFO [main.py:798]
{rank 0/64} MD step = 385800 step time: 00:00:00.160651 Performance: 70.162 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:40:44,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385800 77160 159.47 -326.72 17478 -17805 -17805 -0.00034288 -0.00093339 0.00041907 6.9263e+05 2024-05-08 20:41:00,730 INFO [main.py:798]
{rank 0/64} MD step = 385900 step time: 00:00:00.170340 Performance: 70.164 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:41:07,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385900 77180 159.97 -364.1 17533 -17897 -17897 -0.00076195 -0.00053336 0.00052384 6.928e+05 2024-05-08 20:41:22,595 INFO [main.py:798]
{rank 0/64} MD step = 386000 step time: 00:00:00.155753 Performance: 70.166 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:41:33,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386000 77200 160.42 -173.99 17583 -17757 -17757 -0.00034288 -0.00060956 0.00045717 6.9298e+05 2024-05-08 20:41:49,883 INFO [main.py:798]
{rank 0/64} MD step = 386100 step time: 00:00:00.153763 Performance: 70.164 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-08 20:41:55,586 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386100 77220 157.72 -492.82 17287 -17780 -17780 -0.00038097 -0.00021906 0.00062861 6.9317e+05 2024-05-08 20:42:11,207 INFO [main.py:798]
{rank 0/64} MD step = 386200 step time: 00:00:00.147115 Performance: 70.166 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:42:17,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386200 77240 160.58 -62.345 17600 -17662 -17662 -0.00051431 -0.00072385 0.00068575 6.9334e+05 2024-05-08 20:42:33,458 INFO [main.py:798]
{rank 0/64} MD step = 386300 step time: 00:00:00.156840 Performance: 70.168 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:42:40,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386300 77260 156.82 -677.57 17187 -17865 -17865 -0.00053336 -0.00033335 0.00081909 6.9347e+05 2024-05-08 20:42:55,740 INFO [main.py:798]
{rank 0/64} MD step = 386400 step time: 00:00:00.157065 Performance: 70.170 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:43:02,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386400 77280 160.85 -241.54 17629 -17870 -17870 -0.00076195 -0.00076195 0.00038097 6.9364e+05 2024-05-08 20:43:18,876 INFO [main.py:798]
{rank 0/64} MD step = 386500 step time: 00:00:00.159714 Performance: 70.171 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:43:25,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386500 77300 159.51 -360.38 17483 -17843 -17843 -0.00038097 -0.00099053 0.00080005 6.9385e+05 2024-05-08 20:43:43,558 INFO [main.py:798]
{rank 0/64} MD step = 386600 step time: 00:00:00.153462 Performance: 70.171 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:43:49,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386600 77320 161.89 -72.296 17743 -17816 -17816 -0.00076195 -0.0007429 0.00053336 6.9403e+05 2024-05-08 20:44:06,216 INFO [main.py:798]
{rank 0/64} MD step = 386700 step time: 00:00:00.170871 Performance: 70.172 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:44:12,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386700 77340 159.63 -306.52 17496 -17803 -17803 -0.00099053 -0.00064766 0.0007429 6.942e+05 2024-05-08 20:44:28,269 INFO [main.py:798]
{rank 0/64} MD step = 386800 step time: 00:00:00.156332 Performance: 70.174 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:44:36,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386800 77360 160.19 14.675 17557 -17542 -17542 -0.00049527 -0.00024287 0.00045717 6.9434e+05 2024-05-08 20:44:52,372 INFO [main.py:798]
{rank 0/64} MD step = 386900 step time: 00:00:00.145854 Performance: 70.174 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:45:07,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386900 77380 159.11 -462.56 17439 -17902 -17902 -0.00057146 -0.00057146 0.00046669 6.9452e+05 2024-05-08 20:45:22,030 INFO [main.py:798]
{rank 0/64} MD step = 387000 step time: 00:00:00.154458 Performance: 70.171 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:45:31,201 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387000 77400 159.39 -247.06 17469 -17716 -17716 -0.00093339 -0.00049527 0.00036193 6.9471e+05 2024-05-08 20:45:47,017 INFO [main.py:798]
{rank 0/64} MD step = 387100 step time: 00:00:00.148290 Performance: 70.170 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:45:53,649 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387100 77420 160.67 -145.36 17609 -17755 -17755 -0.00060956 -0.00036193 0.00089529 6.9492e+05 2024-05-08 20:46:09,223 INFO [main.py:798]
{rank 0/64} MD step = 387200 step time: 00:00:00.157966 Performance: 70.172 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:46:17,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387200 77440 158.36 -265.34 17356 -17622 -17622 -0.0007048 -0.0010096 0.00023811 6.9509e+05 2024-05-08 20:46:32,729 INFO [main.py:798]
{rank 0/64} MD step = 387300 step time: 00:00:00.161469 Performance: 70.173 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:46:41,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387300 77460 161.27 50.898 17675 -17624 -17624 -0.00082862 -0.00072385 0.00091434 6.9527e+05 2024-05-08 20:46:56,791 INFO [main.py:798]
{rank 0/64} MD step = 387400 step time: 00:00:00.156807 Performance: 70.173 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:47:05,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387400 77480 158.94 -359.79 17420 -17780 -17780 -0.00083814 -0.0010286 0.00085719 6.9544e+05 2024-05-08 20:47:21,622 INFO [main.py:798]
{rank 0/64} MD step = 387500 step time: 00:00:00.170852 Performance: 70.173 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:47:27,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387500 77500 159.1 -302.37 17438 -17740 -17740 -0.00022858 -0.00099053 0.00087624 6.9564e+05 2024-05-08 20:47:45,074 INFO [main.py:798]
{rank 0/64} MD step = 387600 step time: 00:00:00.173056 Performance: 70.174 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:47:53,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387600 77520 160.75 -134.13 17619 -17753 -17753 -0.00099053 -0.00083814 0.00076195 6.958e+05 2024-05-08 20:48:09,739 INFO [main.py:798]
{rank 0/64} MD step = 387700 step time: 00:00:00.170772 Performance: 70.174 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:48:16,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387700 77540 160.59 -123.02 17601 -17724 -17724 -0.00089529 -0.00083814 0.00076195 6.9594e+05 2024-05-08 20:48:31,162 INFO [main.py:798]
{rank 0/64} MD step = 387800 step time: 00:00:00.167852 Performance: 70.176 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:48:42,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387800 77560 157.42 -373.4 17253 -17627 -17627 -0.00034288 -0.00053336 0.00064766 6.9616e+05 2024-05-08 20:48:57,957 INFO [main.py:798]
{rank 0/64} MD step = 387900 step time: 00:00:00.176071 Performance: 70.175 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:49:04,107 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387900 77580 160.09 -22.389 17546 -17569 -17569 -0.00076195 -0.00062861 0.0010286 6.9635e+05 2024-05-08 20:49:19,405 INFO [main.py:798]
{rank 0/64} MD step = 388000 step time: 00:00:00.164609 Performance: 70.177 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:49:26,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388000 77600 159.96 -6.7237 17532 -17539 -17539 -0.00053336 -0.00053336 0.00049527 6.9652e+05 2024-05-08 20:49:45,666 INFO [main.py:798]
{rank 0/64} MD step = 388100 step time: 00:00:00.157674 Performance: 70.176 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:49:52,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388100 77620 159.75 -175.17 17509 -17684 -17684 -0.00053336 -0.00053336 0.00038097 6.9668e+05 2024-05-08 20:50:08,293 INFO [main.py:798]
{rank 0/64} MD step = 388200 step time: 00:00:00.160483 Performance: 70.177 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:50:13,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388200 77640 158.85 -236.24 17410 -17647 -17647 -0.00053336 -0.00051431 0.00034288 6.969e+05 2024-05-08 20:50:29,276 INFO [main.py:798]
{rank 0/64} MD step = 388300 step time: 00:00:00.157468 Performance: 70.180 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:50:35,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388300 77660 160.41 -411.25 17581 -17992 -17992 -0.00038097 -0.00076195 0.00057146 6.9701e+05 2024-05-08 20:50:50,738 INFO [main.py:798]
{rank 0/64} MD step = 388400 step time: 00:00:00.151837 Performance: 70.182 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:50:57,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388400 77680 159.56 -51.62 17488 -17539 -17539 -0.00045717 -0.00043812 0.00049527 6.9723e+05 2024-05-08 20:51:16,523 INFO [main.py:798]
{rank 0/64} MD step = 388500 step time: 00:00:00.167145 Performance: 70.182 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:51:30,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388500 77700 162.09 59.742 17766 -17706 -17706 -0.00049527 -0.00087624 0.00064766 6.9737e+05 2024-05-08 20:51:46,201 INFO [main.py:798]
{rank 0/64} MD step = 388600 step time: 00:00:00.186440 Performance: 70.178 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:51:52,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388600 77720 158.48 -334.32 17370 -17704 -17704 -0.00045717 -0.00080005 0.00087624 6.9755e+05 2024-05-08 20:52:08,301 INFO [main.py:798]
{rank 0/64} MD step = 388700 step time: 00:00:00.164091 Performance: 70.180 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:52:16,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388700 77740 160.28 56.967 17567 -17510 -17510 -0.00047146 -0.00099053 0.00030478 6.977e+05 2024-05-08 20:52:31,406 INFO [main.py:798]
{rank 0/64} MD step = 388800 step time: 00:00:00.167459 Performance: 70.181 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:52:39,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388800 77760 159.66 -113.87 17499 -17613 -17613 -0.00057146 -0.00049527 0.00073337 6.9785e+05 2024-05-08 20:52:55,103 INFO [main.py:798]
{rank 0/64} MD step = 388900 step time: 00:00:00.162842 Performance: 70.182 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:53:05,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 388900 77780 158.63 -137.83 17386 -17524 -17524 -0.00064766 -0.00062861 0.00034288 6.9806e+05 2024-05-08 20:53:21,558 INFO [main.py:798]
{rank 0/64} MD step = 389000 step time: 00:00:00.166692 Performance: 70.180 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:53:28,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389000 77800 161.15 -207.9 17663 -17871 -17871 -0.00072385 -0.000781 0.000781 6.9816e+05 2024-05-08 20:53:44,808 INFO [main.py:798]
{rank 0/64} MD step = 389100 step time: 00:00:00.172846 Performance: 70.181 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:53:52,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389100 77820 160.46 104.89 17586 -17481 -17481 -0.00049527 -0.00047622 0.00057146 6.9833e+05 2024-05-08 20:54:09,691 INFO [main.py:798]
{rank 0/64} MD step = 389200 step time: 00:00:00.163329 Performance: 70.181 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:54:16,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389200 77840 160.44 -29.152 17585 -17614 -17614 -0.00093339 -0.00053336 0.00072385 6.9848e+05 2024-05-08 20:54:33,233 INFO [main.py:798]
{rank 0/64} MD step = 389300 step time: 00:00:00.156398 Performance: 70.182 ns/day 0.342 hours/ns 4.061 steps/s 2024-05-08 20:54:39,938 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389300 77860 159.31 -198.98 17461 -17660 -17660 -0.00047622 -0.00038097 0.0006667 6.9863e+05 2024-05-08 20:54:56,255 INFO [main.py:798]
{rank 0/64} MD step = 389400 step time: 00:00:00.194365 Performance: 70.183 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:55:02,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389400 77880 159.29 -206.45 17458 -17665 -17665 -0.00083814 -0.00049527 0.00093339 6.9886e+05 2024-05-08 20:55:18,301 INFO [main.py:798]
{rank 0/64} MD step = 389500 step time: 00:00:00.159380 Performance: 70.185 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:55:25,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389500 77900 161.91 57.483 17745 -17688 -17688 -0.00030478 -0.00047622 0.0007429 6.9903e+05 2024-05-08 20:55:41,072 INFO [main.py:798]
{rank 0/64} MD step = 389600 step time: 00:00:00.158790 Performance: 70.186 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:55:48,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389600 77920 159.59 -133.62 17491 -17625 -17625 -0.00045717 -0.00087624 0.00064766 6.9924e+05 2024-05-08 20:56:04,807 INFO [main.py:798]
{rank 0/64} MD step = 389700 step time: 00:00:00.162163 Performance: 70.187 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:56:12,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389700 77940 161.39 39.27 17688 -17649 -17649 -0.00068575 -0.00068575 0.00089529 6.9943e+05 2024-05-08 20:56:28,143 INFO [main.py:798]
{rank 0/64} MD step = 389800 step time: 00:00:00.159838 Performance: 70.188 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:56:34,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389800 77960 158.86 -82.812 17411 -17494 -17494 -0.00068575 -0.00038097 0.00076195 6.9968e+05 2024-05-08 20:56:50,843 INFO [main.py:798]
{rank 0/64} MD step = 389900 step time: 00:00:00.158652 Performance: 70.189 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:56:57,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389900 77980 161.57 -59.201 17709 -17768 -17768 -0.00087624 -0.00087624 0.00064766 6.9979e+05 2024-05-08 20:57:13,565 INFO [main.py:798]
{rank 0/64} MD step = 390000 step time: 00:00:00.159923 Performance: 70.191 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:57:21,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390000 78000 160.63 -167.63 17605 -17773 -17773 -0.00068575 -0.00064766 0.00091434 7e+05 2024-05-08 20:57:40,079 INFO [main.py:798]
{rank 0/64} MD step = 390100 step time: 00:00:00.155178 Performance: 70.189 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:57:49,248 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390100 78020 160.36 45.528 17575 -17530 -17530 -0.00044764 -0.00056194 0.00049527 7.0021e+05 2024-05-08 20:58:05,410 INFO [main.py:798]
{rank 0/64} MD step = 390200 step time: 00:00:00.172304 Performance: 70.189 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:58:12,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390200 78040 158.88 -247.97 17414 -17662 -17662 -0.00049527 -0.00030478 0.00045717 7.0038e+05 2024-05-08 20:58:28,575 INFO [main.py:798]
{rank 0/64} MD step = 390300 step time: 00:00:00.162712 Performance: 70.190 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:58:35,434 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390300 78060 157.57 -321.58 17270 -17592 -17592 -0.00083814 -0.00091434 0.0007048 7.0055e+05 2024-05-08 20:58:50,807 INFO [main.py:798]
{rank 0/64} MD step = 390400 step time: 00:00:00.149888 Performance: 70.192 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:59:06,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390400 78080 159.32 -130.43 17462 -17592 -17592 -0.00049527 -0.00093339 0.00049527 7.0069e+05 2024-05-08 20:59:23,288 INFO [main.py:798]
{rank 0/64} MD step = 390500 step time: 00:00:00.138240 Performance: 70.186 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:59:30,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390500 78100 159 -54.627 17426 -17481 -17481 -0.00081909 -0.00022858 0.00034288 7.0093e+05 2024-05-08 20:59:46,219 INFO [main.py:798]
{rank 0/64} MD step = 390600 step time: 00:00:00.175852 Performance: 70.187 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 20:59:53,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390600 78120 159.57 -102.98 17489 -17592 -17592 -0.00038097 -0.00087624 0.00080005 7.0105e+05 2024-05-08 21:00:10,553 INFO [main.py:798]
{rank 0/64} MD step = 390700 step time: 00:00:00.151709 Performance: 70.187 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:00:20,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390700 78140 158.36 -262.31 17356 -17619 -17619 -0.0007429 -0.00075242 0.00044764 7.0125e+05 2024-05-08 21:00:37,197 INFO [main.py:798]
{rank 0/64} MD step = 390800 step time: 00:00:00.144202 Performance: 70.186 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:00:48,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390800 78160 160.65 -6.7067 17607 -17614 -17614 -0.00081909 -0.00053336 0.00083814 7.0142e+05 2024-05-08 21:01:04,922 INFO [main.py:798]
{rank 0/64} MD step = 390900 step time: 00:00:00.150075 Performance: 70.183 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:01:12,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390900 78180 158.93 -318.78 17419 -17738 -17738 -0.00099053 -0.00060956 0.00059051 7.016e+05 2024-05-08 21:01:29,607 INFO [main.py:798]
{rank 0/64} MD step = 391000 step time: 00:00:00.163540 Performance: 70.183 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:01:36,695 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391000 78200 162.77 84.718 17839 -17755 -17755 -0.00064766 -0.00040002 0.00068575 7.0182e+05 2024-05-08 21:01:52,525 INFO [main.py:798]
{rank 0/64} MD step = 391100 step time: 00:00:00.149946 Performance: 70.185 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:01:58,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391100 78220 160.61 -221.34 17603 -17824 -17824 -0.00065242 -0.00037145 0.00099053 7.02e+05 2024-05-08 21:02:14,396 INFO [main.py:798]
{rank 0/64} MD step = 391200 step time: 00:00:00.148630 Performance: 70.187 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:02:20,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391200 78240 159.33 -112.7 17463 -17576 -17576 -0.00028573 -0.00076195 0.00060956 7.0215e+05 2024-05-08 21:02:36,690 INFO [main.py:798]
{rank 0/64} MD step = 391300 step time: 00:00:00.148408 Performance: 70.188 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:02:42,871 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391300 78260 157.99 -316.07 17316 -17632 -17632 -0.00022858 -0.00083814 3.8097e-05 7.0234e+05 2024-05-08 21:02:59,233 INFO [main.py:798]
{rank 0/64} MD step = 391400 step time: 00:00:00.158584 Performance: 70.190 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:03:06,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391400 78280 161.67 39.292 17719 -17680 -17680 -0.00099053 -0.00045717 0.00083814 7.0248e+05 2024-05-08 21:03:22,353 INFO [main.py:798]
{rank 0/64} MD step = 391500 step time: 00:00:00.147739 Performance: 70.191 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:03:28,222 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391500 78300 161.05 -186.82 17651 -17838 -17838 -0.00091434 -0.00038097 0.00095243 7.0269e+05 2024-05-08 21:03:44,149 INFO [main.py:798]
{rank 0/64} MD step = 391600 step time: 00:00:00.148598 Performance: 70.193 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:03:59,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391600 78320 158.47 -517.25 17369 -17886 -17886 -0.00057146 -0.00076195 0.00068575 7.0287e+05 2024-05-08 21:04:15,169 INFO [main.py:798]
{rank 0/64} MD step = 391700 step time: 00:00:00.142268 Performance: 70.188 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:04:22,855 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391700 78340 157.9 -290.1 17306 -17596 -17596 -0.00060003 -0.00060956 0.00060956 7.0308e+05 2024-05-08 21:04:38,569 INFO [main.py:798]
{rank 0/64} MD step = 391800 step time: 00:00:00.156938 Performance: 70.189 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:04:46,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391800 78360 157.91 -456.95 17307 -17764 -17764 -0.00049527 -0.00053336 0.00080005 7.0323e+05 2024-05-08 21:05:01,964 INFO [main.py:798]
{rank 0/64} MD step = 391900 step time: 00:00:00.159158 Performance: 70.190 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:05:11,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 391900 78380 159.9 -57.81 17525 -17583 -17583 -0.00068575 -0.00034288 0.00083814 7.0345e+05 2024-05-08 21:05:26,988 INFO [main.py:798]
{rank 0/64} MD step = 392000 step time: 00:00:00.161685 Performance: 70.190 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:05:34,331 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392000 78400 161.17 -80.991 17664 -17745 -17745 -0.0007048 -0.00091434 0.00091434 7.0362e+05 2024-05-08 21:05:49,395 INFO [main.py:798]
{rank 0/64} MD step = 392100 step time: 00:00:00.157584 Performance: 70.191 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:05:56,268 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392100 78420 160.63 113.05 17606 -17493 -17493 -0.00081909 -0.0007048 0.00028573 7.0385e+05 2024-05-08 21:06:12,124 INFO [main.py:798]
{rank 0/64} MD step = 392200 step time: 00:00:00.160792 Performance: 70.193 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:06:18,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392200 78440 158.83 -238.36 17408 -17646 -17646 -0.00034288 -0.00081909 0.00059051 7.0402e+05 2024-05-08 21:06:34,576 INFO [main.py:798]
{rank 0/64} MD step = 392300 step time: 00:00:00.159322 Performance: 70.194 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:06:45,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392300 78460 160 -83.696 17537 -17620 -17620 -0.00055241 -0.00053336 0.00075719 7.0425e+05 2024-05-08 21:07:01,835 INFO [main.py:798]
{rank 0/64} MD step = 392400 step time: 00:00:00.167410 Performance: 70.192 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:07:08,045 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392400 78480 159.57 -100.91 17489 -17590 -17590 -0.00053336 -0.00091434 0.00043812 7.0448e+05 2024-05-08 21:07:23,426 INFO [main.py:798]
{rank 0/64} MD step = 392500 step time: 00:00:00.158703 Performance: 70.195 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:07:30,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392500 78500 162.76 -26.255 17838 -17864 -17864 -0.00076195 -0.0006667 0.00060956 7.0456e+05 2024-05-08 21:07:47,650 INFO [main.py:798]
{rank 0/64} MD step = 392600 step time: 00:00:00.163968 Performance: 70.195 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:07:53,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392600 78520 160.09 -122.09 17546 -17668 -17668 -0.00059051 -0.00015239 0.00046669 7.0477e+05 2024-05-08 21:08:09,613 INFO [main.py:798]
{rank 0/64} MD step = 392700 step time: 00:00:00.165708 Performance: 70.197 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:08:16,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392700 78540 159.29 -321.26 17458 -17779 -17779 -0.00068575 -0.00076195 0.00060956 7.0493e+05 2024-05-08 21:08:31,912 INFO [main.py:798]
{rank 0/64} MD step = 392800 step time: 00:00:00.166222 Performance: 70.199 ns/day 0.342 hours/ns 4.062 steps/s 2024-05-08 21:08:37,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392800 78560 161.96 -203.92 17751 -17955 -17955 -0.00041907 -0.00045717 0.000781 7.051e+05 2024-05-08 21:08:53,137 INFO [main.py:798]
{rank 0/64} MD step = 392900 step time: 00:00:00.155059 Performance: 70.201 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:09:01,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 392900 78580 159.59 -26.349 17491 -17518 -17518 -0.00060956 -0.00076195 0.00080005 7.0528e+05 2024-05-08 21:09:17,379 INFO [main.py:798]
{rank 0/64} MD step = 393000 step time: 00:00:00.150588 Performance: 70.201 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:09:27,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393000 78600 156.02 -740.78 17100 -17840 -17840 -0.00057146 -0.00057146 0.00053336 7.0544e+05 2024-05-08 21:09:43,526 INFO [main.py:798]
{rank 0/64} MD step = 393100 step time: 00:00:00.151138 Performance: 70.200 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:09:49,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393100 78620 160.07 -209.48 17543 -17753 -17753 -0.00041907 -0.00041907 0.0007048 7.0561e+05 2024-05-08 21:10:05,010 INFO [main.py:798]
{rank 0/64} MD step = 393200 step time: 00:00:00.165896 Performance: 70.202 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:10:11,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393200 78640 159.09 -221.61 17437 -17658 -17658 -0.00061908 -0.00062861 0.00091434 7.0577e+05 2024-05-08 21:10:27,107 INFO [main.py:798]
{rank 0/64} MD step = 393300 step time: 00:00:00.160392 Performance: 70.204 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:10:33,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393300 78660 158.42 -317.34 17363 -17680 -17680 -0.00043812 -0.00045717 0.00057146 7.0594e+05 2024-05-08 21:10:49,524 INFO [main.py:798]
{rank 0/64} MD step = 393400 step time: 00:00:00.161748 Performance: 70.206 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:10:56,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393400 78680 157.93 -421.37 17309 -17730 -17730 -0.00047622 -0.00055241 0.00060956 7.0614e+05 2024-05-08 21:11:12,399 INFO [main.py:798]
{rank 0/64} MD step = 393500 step time: 00:00:00.159880 Performance: 70.207 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:11:19,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393500 78700 159.36 -240.48 17466 -17706 -17706 -0.00053336 -0.00057146 0.00049527 7.0632e+05 2024-05-08 21:11:36,707 INFO [main.py:798]
{rank 0/64} MD step = 393600 step time: 00:00:00.161385 Performance: 70.207 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:11:42,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393600 78720 160.72 -73.956 17615 -17689 -17689 -0.00041907 -0.00064766 0.00055241 7.0646e+05 2024-05-08 21:11:58,518 INFO [main.py:798]
{rank 0/64} MD step = 393700 step time: 00:00:00.169196 Performance: 70.209 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:12:05,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393700 78740 164.48 425.74 18027 -17602 -17602 -0.00087624 -0.00081909 0.00090243 7.0661e+05 2024-05-08 21:12:20,875 INFO [main.py:798]
{rank 0/64} MD step = 393800 step time: 00:00:00.162855 Performance: 70.211 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:12:29,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393800 78760 161.2 -88.274 17668 -17756 -17756 -0.00053336 -0.0007048 0.00099053 7.0674e+05 2024-05-08 21:12:45,521 INFO [main.py:798]
{rank 0/64} MD step = 393900 step time: 00:00:00.160056 Performance: 70.211 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:12:53,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393900 78780 162.01 -139.4 17756 -17895 -17895 -0.00083814 -0.00091434 0.00041907 7.0697e+05 2024-05-08 21:13:08,902 INFO [main.py:798]
{rank 0/64} MD step = 394000 step time: 00:00:00.154295 Performance: 70.212 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:13:18,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394000 78800 159.11 -338.62 17438 -17777 -17777 -0.00084767 -0.00068575 0.00057146 7.0716e+05 2024-05-08 21:13:34,218 INFO [main.py:798]
{rank 0/64} MD step = 394100 step time: 00:00:00.156313 Performance: 70.211 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:13:43,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394100 78820 158.25 -469.91 17344 -17814 -17814 -0.00081909 -0.00037145 0.00086672 7.073e+05 2024-05-08 21:13:58,988 INFO [main.py:798]
{rank 0/64} MD step = 394200 step time: 00:00:00.155425 Performance: 70.211 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:14:05,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394200 78840 158.14 -543.55 17332 -17875 -17875 -0.00045717 -0.0007048 0.00034288 7.0751e+05 2024-05-08 21:14:21,398 INFO [main.py:798]
{rank 0/64} MD step = 394300 step time: 00:00:00.154406 Performance: 70.213 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:14:31,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394300 78860 159.71 -113.86 17504 -17618 -17618 -0.00095243 -0.00073814 0.00081909 7.0771e+05 2024-05-08 21:14:47,468 INFO [main.py:798]
{rank 0/64} MD step = 394400 step time: 00:00:00.152790 Performance: 70.212 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:14:54,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394400 78880 160.7 -67.131 17613 -17680 -17680 -0.00060956 -0.0007429 0.00019049 7.0786e+05 2024-05-08 21:15:11,219 INFO [main.py:798]
{rank 0/64} MD step = 394500 step time: 00:00:00.165324 Performance: 70.212 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:15:19,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394500 78900 160.62 -62.956 17604 -17667 -17667 -0.00099053 -0.00026668 0.00083338 7.0807e+05 2024-05-08 21:15:35,227 INFO [main.py:798]
{rank 0/64} MD step = 394600 step time: 00:00:00.153403 Performance: 70.213 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:15:43,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394600 78920 160.31 -177.77 17570 -17748 -17748 -0.00093339 -0.00080005 0.00062861 7.0824e+05 2024-05-08 21:15:59,114 INFO [main.py:798]
{rank 0/64} MD step = 394700 step time: 00:00:00.156062 Performance: 70.213 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:16:05,734 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394700 78940 158.98 -265.02 17425 -17690 -17690 -0.00041907 -0.00022858 0.00038097 7.084e+05 2024-05-08 21:16:21,831 INFO [main.py:798]
{rank 0/64} MD step = 394800 step time: 00:00:00.165707 Performance: 70.215 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:16:27,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394800 78960 158.67 -222.65 17390 -17613 -17613 -0.00076195 -0.00064766 0.00057146 7.086e+05 2024-05-08 21:16:43,999 INFO [main.py:798]
{rank 0/64} MD step = 394900 step time: 00:00:00.163250 Performance: 70.217 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:16:52,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394900 78980 162.91 246.7 17855 -17609 -17609 -0.0007048 -0.0007429 0.00019049 7.0875e+05 2024-05-08 21:17:08,849 INFO [main.py:798]
{rank 0/64} MD step = 395000 step time: 00:00:00.160014 Performance: 70.216 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-08 21:17:14,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395000 79000 158.23 -446.47 17342 -17789 -17789 -0.00097148 -0.00049527 0.00095243 7.0892e+05 2024-05-08 21:17:30,233 INFO [main.py:798]
{rank 0/64} MD step = 395100 step time: 00:00:00.170388 Performance: 70.219 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:17:37,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395100 79020 160.85 140.3 17629 -17489 -17489 -0.00099053 -0.00083814 0.00068575 7.0913e+05 2024-05-08 21:17:52,417 INFO [main.py:798]
{rank 0/64} MD step = 395200 step time: 00:00:00.162833 Performance: 70.220 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:17:59,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395200 79040 157.78 -297.54 17293 -17591 -17591 -0.00091434 -0.00076195 0.00068575 7.0927e+05 2024-05-08 21:18:16,385 INFO [main.py:798]
{rank 0/64} MD step = 395300 step time: 00:00:00.185128 Performance: 70.221 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:18:21,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395300 79060 159.6 -248.25 17492 -17740 -17740 -0.00045717 -0.00022858 0.00086672 7.0948e+05 2024-05-08 21:18:37,421 INFO [main.py:798]
{rank 0/64} MD step = 395400 step time: 00:00:00.167040 Performance: 70.223 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:18:44,531 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395400 79080 160.26 -65.83 17564 -17630 -17630 -0.00082862 -0.00046669 0.0010667 7.0965e+05 2024-05-08 21:19:00,010 INFO [main.py:798]
{rank 0/64} MD step = 395500 step time: 00:00:00.157405 Performance: 70.225 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:19:07,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395500 79100 161.23 -1.7463 17671 -17672 -17672 -0.00068575 -0.000781 0.00095243 7.0982e+05 2024-05-08 21:19:22,910 INFO [main.py:798]
{rank 0/64} MD step = 395600 step time: 00:00:00.166002 Performance: 70.226 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:19:28,472 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395600 79120 158.27 -252.9 17347 -17600 -17600 -0.00045717 -0.00038097 0.00057146 7.1e+05 2024-05-08 21:19:43,959 INFO [main.py:798]
{rank 0/64} MD step = 395700 step time: 00:00:00.152412 Performance: 70.229 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:19:57,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395700 79140 161.37 66.793 17687 -17620 -17620 -0.00092386 -0.00060956 0.00090481 7.1018e+05 2024-05-08 21:20:14,350 INFO [main.py:798]
{rank 0/64} MD step = 395800 step time: 00:00:00.166864 Performance: 70.225 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:20:19,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395800 79160 161.2 -211.61 17667 -17879 -17879 -0.00069528 -0.00053336 0.0007048 7.103e+05 2024-05-08 21:20:35,890 INFO [main.py:798]
{rank 0/64} MD step = 395900 step time: 00:00:00.167713 Performance: 70.227 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:20:44,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 395900 79180 158.19 -567.51 17337 -17905 -17905 -0.00076195 -0.0007048 0.00059051 7.1049e+05 2024-05-08 21:21:00,475 INFO [main.py:798]
{rank 0/64} MD step = 396000 step time: 00:00:00.164601 Performance: 70.227 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:21:07,850 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396000 79200 159.78 -59.09 17512 -17571 -17571 -0.00076195 -0.00049527 0.00081909 7.1075e+05 2024-05-08 21:21:23,245 INFO [main.py:798]
{rank 0/64} MD step = 396100 step time: 00:00:00.167473 Performance: 70.228 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:21:30,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396100 79220 160.3 -87.25 17569 -17656 -17656 -0.00091434 -0.00060956 0.00079052 7.1088e+05 2024-05-08 21:21:46,589 INFO [main.py:798]
{rank 0/64} MD step = 396200 step time: 00:00:00.169271 Performance: 70.229 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:21:53,004 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396200 79240 158.66 -307.71 17389 -17697 -17697 -0.00040002 -0.00081909 0.00059051 7.1109e+05 2024-05-08 21:22:08,294 INFO [main.py:798]
{rank 0/64} MD step = 396300 step time: 00:00:00.161037 Performance: 70.231 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:22:14,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396300 79260 159.46 -161.78 17477 -17639 -17639 -0.00019049 -0.00091434 0.00068575 7.1123e+05 2024-05-08 21:22:30,040 INFO [main.py:798]
{rank 0/64} MD step = 396400 step time: 00:00:00.161013 Performance: 70.233 ns/day 0.342 hours/ns 4.064 steps/s 2024-05-08 21:22:36,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396400 79280 158.71 -428.24 17395 -17823 -17823 -0.00038097 -0.00053336 0.00019049 7.1142e+05 2024-05-08 21:22:52,655 INFO [main.py:798]
{rank 0/64} MD step = 396500 step time: 00:00:00.167130 Performance: 70.235 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:22:59,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396500 79300 158.47 -315.44 17369 -17684 -17684 -0.00085719 -0.0007048 0.00056194 7.1157e+05 2024-05-08 21:23:14,653 INFO [main.py:798]
{rank 0/64} MD step = 396600 step time: 00:00:00.167908 Performance: 70.236 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:23:21,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396600 79320 160.29 -143.13 17567 -17711 -17711 -0.0010096 -0.00083814 0.0007429 7.1172e+05 2024-05-08 21:23:36,997 INFO [main.py:798]
{rank 0/64} MD step = 396700 step time: 00:00:00.164623 Performance: 70.238 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:23:43,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396700 79340 162.37 394.13 17796 -17402 -17402 -0.00083814 -0.00057146 0.00060956 7.1198e+05 2024-05-08 21:23:58,711 INFO [main.py:798]
{rank 0/64} MD step = 396800 step time: 00:00:00.176711 Performance: 70.240 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:24:05,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396800 79360 160.32 -122.31 17571 -17694 -17694 -0.00064766 -0.00076195 0.00075719 7.1207e+05 2024-05-08 21:24:20,845 INFO [main.py:798]
{rank 0/64} MD step = 396900 step time: 00:00:00.171697 Performance: 70.242 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:24:26,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396900 79380 159.71 -225.93 17504 -17730 -17730 -0.00060956 -0.00091434 0.00068575 7.1232e+05 2024-05-08 21:24:41,751 INFO [main.py:798]
{rank 0/64} MD step = 397000 step time: 00:00:00.163528 Performance: 70.245 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:24:48,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397000 79400 161.94 172.58 17749 -17576 -17576 -0.00087624 -0.00060956 0.00030478 7.1244e+05 2024-05-08 21:25:05,695 INFO [main.py:798]
{rank 0/64} MD step = 397100 step time: 00:00:00.163372 Performance: 70.245 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:25:12,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397100 79420 160.76 -28.249 17620 -17648 -17648 -0.00060003 -0.00057146 0.00049527 7.1261e+05 2024-05-08 21:25:28,115 INFO [main.py:798]
{rank 0/64} MD step = 397200 step time: 00:00:00.170210 Performance: 70.247 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:25:34,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397200 79440 160.33 -159.23 17572 -17732 -17732 -0.00037145 -0.00094291 0.0006667 7.1275e+05 2024-05-08 21:25:50,030 INFO [main.py:798]
{rank 0/64} MD step = 397300 step time: 00:00:00.162266 Performance: 70.249 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:25:55,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397300 79460 159.36 -557.23 17466 -18024 -18024 -0.00083814 -0.00093339 0.00083814 7.1291e+05 2024-05-08 21:26:11,123 INFO [main.py:798]
{rank 0/64} MD step = 397400 step time: 00:00:00.163361 Performance: 70.251 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:26:17,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397400 79480 158.67 -349.67 17391 -17740 -17740 -0.00080005 -0.00045717 0.00062861 7.1314e+05 2024-05-08 21:26:32,753 INFO [main.py:798]
{rank 0/64} MD step = 397500 step time: 00:00:00.149043 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:26:43,173 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397500 79500 158.25 -356.9 17344 -17701 -17701 -0.00045717 -0.00060956 0.00089529 7.134e+05 2024-05-08 21:26:58,347 INFO [main.py:798]
{rank 0/64} MD step = 397600 step time: 00:00:00.154686 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:27:05,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397600 79520 161.83 74.655 17736 -17662 -17662 -0.00083814 -0.00060956 0.00043812 7.1355e+05 2024-05-08 21:27:22,430 INFO [main.py:798]
{rank 0/64} MD step = 397700 step time: 00:00:00.165135 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:27:28,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397700 79540 158.45 -224.07 17367 -17591 -17591 -0.00047622 -0.00058099 0.00083814 7.1373e+05 2024-05-08 21:27:44,547 INFO [main.py:798]
{rank 0/64} MD step = 397800 step time: 00:00:00.171415 Performance: 70.255 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:27:53,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397800 79560 159.35 -279.24 17465 -17744 -17744 -0.0007048 -0.00089529 0.00048574 7.1389e+05 2024-05-08 21:28:11,718 INFO [main.py:798]
{rank 0/64} MD step = 397900 step time: 00:00:00.156655 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:28:17,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397900 79580 159.87 -369.73 17522 -17892 -17892 -0.00080005 -0.00076195 0.00057146 7.1406e+05 2024-05-08 21:28:33,973 INFO [main.py:798]
{rank 0/64} MD step = 398000 step time: 00:00:00.155330 Performance: 70.254 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:28:53,283 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398000 79600 160.03 -143.78 17539 -17683 -17683 -0.00046669 -0.00053336 0.00030478 7.1423e+05 2024-05-08 21:29:09,263 INFO [main.py:798]
{rank 0/64} MD step = 398100 step time: 00:00:00.154887 Performance: 70.247 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:29:18,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398100 79620 161.08 -128.63 17654 -17783 -17783 -0.000781 -0.00091434 0.00038097 7.1441e+05 2024-05-08 21:29:34,471 INFO [main.py:798]
{rank 0/64} MD step = 398200 step time: 00:00:00.154397 Performance: 70.246 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:29:40,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398200 79640 160.35 -14.935 17575 -17590 -17590 -0.00099053 -0.00091434 0.00036193 7.1459e+05 2024-05-08 21:29:56,676 INFO [main.py:798]
{rank 0/64} MD step = 398300 step time: 00:00:00.155642 Performance: 70.248 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:30:03,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398300 79660 160.31 -350.4 17570 -17921 -17921 -0.00063813 -0.00053336 0.00083814 7.1484e+05 2024-05-08 21:30:20,189 INFO [main.py:798]
{rank 0/64} MD step = 398400 step time: 00:00:00.153048 Performance: 70.249 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:30:27,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398400 79680 160.69 -16.718 17611 -17628 -17628 -0.00030478 -0.00087624 0.0006667 7.1504e+05 2024-05-08 21:30:43,667 INFO [main.py:798]
{rank 0/64} MD step = 398500 step time: 00:00:00.154658 Performance: 70.250 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:30:50,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398500 79700 159.94 -190.75 17529 -17720 -17720 -0.00028573 -0.00024763 0.000781 7.1519e+05 2024-05-08 21:31:06,698 INFO [main.py:798]
{rank 0/64} MD step = 398600 step time: 00:00:00.164347 Performance: 70.251 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:31:13,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398600 79720 160.09 -260.6 17546 -17807 -17807 -0.00053336 -0.00081433 0.00053336 7.1536e+05 2024-05-08 21:31:28,810 INFO [main.py:798]
{rank 0/64} MD step = 398700 step time: 00:00:00.163118 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:31:36,396 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398700 79740 158.24 -436.31 17344 -17780 -17780 -0.00034288 -0.00081909 0.00082862 7.1554e+05 2024-05-08 21:31:52,441 INFO [main.py:798]
{rank 0/64} MD step = 398800 step time: 00:00:00.165770 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:31:59,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398800 79760 161.76 -256.65 17729 -17986 -17986 -0.00081909 -0.00041907 0.00045717 7.1576e+05 2024-05-08 21:32:14,919 INFO [main.py:798]
{rank 0/64} MD step = 398900 step time: 00:00:00.159955 Performance: 70.255 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:32:23,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398900 79780 159.72 -276.86 17505 -17782 -17782 -0.00055241 -0.00040002 0.00060956 7.1594e+05 2024-05-08 21:32:39,462 INFO [main.py:798]
{rank 0/64} MD step = 399000 step time: 00:00:00.160850 Performance: 70.255 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:32:45,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399000 79800 159.62 -300.31 17494 -17795 -17795 -0.00060956 -0.00045717 0.00068575 7.1611e+05 2024-05-08 21:33:01,216 INFO [main.py:798]
{rank 0/64} MD step = 399100 step time: 00:00:00.161772 Performance: 70.257 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:33:16,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399100 79820 160.7 -194.01 17613 -17807 -17807 -0.00051431 -0.00085719 0.00097148 7.1624e+05 2024-05-08 21:33:31,244 INFO [main.py:798]
{rank 0/64} MD step = 399200 step time: 00:00:00.157551 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:33:43,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399200 79840 159.04 -151.31 17431 -17582 -17582 -0.00068575 -0.00064766 0.00038097 7.1644e+05 2024-05-08 21:33:58,881 INFO [main.py:798]
{rank 0/64} MD step = 399300 step time: 00:00:00.157504 Performance: 70.251 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:34:11,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399300 79860 159.69 -46.328 17502 -17548 -17548 -0.00083814 -0.00091434 0.00060956 7.1663e+05 2024-05-08 21:34:27,350 INFO [main.py:798]
{rank 0/64} MD step = 399400 step time: 00:00:00.154454 Performance: 70.248 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:34:39,337 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399400 79880 161.71 -148.08 17723 -17871 -17871 -0.00095243 -0.00036193 0.00068575 7.1678e+05 2024-05-08 21:34:54,891 INFO [main.py:798]
{rank 0/64} MD step = 399500 step time: 00:00:00.157634 Performance: 70.246 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:35:00,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399500 79900 160.6 -28.762 17602 -17631 -17631 -0.00095243 -0.00069528 0.00080005 7.1698e+05 2024-05-08 21:35:16,345 INFO [main.py:798]
{rank 0/64} MD step = 399600 step time: 00:00:00.199701 Performance: 70.248 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:35:22,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399600 79920 160.31 -167.37 17570 -17737 -17737 -0.00051431 -0.00038097 0.00057146 7.1714e+05 2024-05-08 21:35:38,278 INFO [main.py:798]
{rank 0/64} MD step = 399700 step time: 00:00:00.160301 Performance: 70.250 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:35:46,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399700 79940 161.3 -236.97 17679 -17916 -17916 -0.00083814 -0.00057384 0.00072385 7.1727e+05 2024-05-08 21:36:01,807 INFO [main.py:798]
{rank 0/64} MD step = 399800 step time: 00:00:00.157415 Performance: 70.251 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:36:08,470 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399800 79960 158.3 -292.5 17350 -17642 -17642 -0.00080005 -0.00034288 0.00049527 7.175e+05 2024-05-08 21:36:24,444 INFO [main.py:798]
{rank 0/64} MD step = 399900 step time: 00:00:00.160995 Performance: 70.252 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:36:29,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399900 79980 158.8 -252.01 17404 -17656 -17656 -0.00060956 -0.00097148 0.00059051 7.1769e+05 2024-05-08 21:36:45,384 INFO [main.py:798]
{rank 0/64} MD step = 400000 step time: 00:00:00.163286 Performance: 70.255 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:36:54,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400000 80000 161.67 27.003 17720 -17693 -17693 -0.00047622 -0.00043812 0.00032383 7.1786e+05 2024-05-08 21:37:10,441 INFO [main.py:798]
{rank 0/64} MD step = 400100 step time: 00:00:00.156786 Performance: 70.255 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:37:21,493 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400100 80020 161.19 70.535 17666 -17596 -17596 -0.00072385 -0.00060956 0.00076195 7.1801e+05 2024-05-08 21:37:36,510 INFO [main.py:798]
{rank 0/64} MD step = 400200 step time: 00:00:00.155740 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:37:42,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400200 80040 162.16 185.04 17773 -17588 -17588 -0.00055241 -0.00064766 0.00055241 7.1818e+05 2024-05-08 21:37:58,963 INFO [main.py:798]
{rank 0/64} MD step = 400300 step time: 00:00:00.155237 Performance: 70.255 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:38:04,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400300 80060 161.72 59.796 17725 -17665 -17665 -0.00083814 -0.00040955 0.00053336 7.1838e+05 2024-05-08 21:38:22,804 INFO [main.py:798]
{rank 0/64} MD step = 400400 step time: 00:00:00.155175 Performance: 70.256 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:38:28,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400400 80080 161.01 62.299 17647 -17585 -17585 -0.00057146 -0.00068575 0.00054289 7.1855e+05 2024-05-08 21:38:44,668 INFO [main.py:798]
{rank 0/64} MD step = 400500 step time: 00:00:00.151866 Performance: 70.257 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:38:50,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400500 80100 160.28 8.1523 17567 -17559 -17559 -0.00091434 -0.00068575 0.00060956 7.1876e+05 2024-05-08 21:39:08,729 INFO [main.py:798]
{rank 0/64} MD step = 400600 step time: 00:00:00.155702 Performance: 70.258 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:39:30,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400600 80120 161.35 34.203 17684 -17650 -17650 -0.00089529 -0.00026668 0.00086672 7.1894e+05 2024-05-08 21:39:47,438 INFO [main.py:798]
{rank 0/64} MD step = 400700 step time: 00:00:00.157198 Performance: 70.248 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:40:10,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400700 80140 162.01 2.2892 17757 -17755 -17755 -0.00046669 -0.000781 0.00059051 7.1914e+05 2024-05-08 21:40:26,873 INFO [main.py:798]
{rank 0/64} MD step = 400800 step time: 00:00:00.158644 Performance: 70.237 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:40:33,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400800 80160 159 -117.61 17427 -17545 -17545 -0.00097148 -0.00076195 0.00087624 7.1936e+05 2024-05-08 21:40:50,008 INFO [main.py:798]
{rank 0/64} MD step = 400900 step time: 00:00:00.163671 Performance: 70.238 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:40:56,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400900 80180 161.08 -57.601 17655 -17713 -17713 -0.0010667 -0.00068575 0.00059051 7.1949e+05 2024-05-08 21:41:12,215 INFO [main.py:798]
{rank 0/64} MD step = 401000 step time: 00:00:00.161625 Performance: 70.240 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:41:21,433 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401000 80200 161.25 -99.72 17673 -17772 -17772 -0.0007429 -0.00036193 0.00059051 7.1966e+05 2024-05-08 21:41:43,002 INFO [main.py:798]
{rank 0/64} MD step = 401100 step time: 00:00:05.897781 Performance: 70.236 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:41:51,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401100 80220 160.24 -131.73 17562 -17694 -17694 -0.0007429 -0.00093339 0.00022858 7.1981e+05 2024-05-08 21:42:07,962 INFO [main.py:798]
{rank 0/64} MD step = 401200 step time: 00:00:00.162381 Performance: 70.235 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:42:14,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401200 80240 160.07 -243.01 17544 -17787 -17787 -0.00034288 -0.00080005 0.00068575 7.1997e+05 2024-05-08 21:42:29,909 INFO [main.py:798]
{rank 0/64} MD step = 401300 step time: 00:00:00.167759 Performance: 70.237 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:42:36,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401300 80260 157.84 -658.18 17300 -17958 -17958 -0.00060956 -0.00055241 0.00053336 7.2011e+05 2024-05-08 21:42:52,180 INFO [main.py:798]
{rank 0/64} MD step = 401400 step time: 00:00:00.166183 Performance: 70.239 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:42:59,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401400 80280 161.14 45.033 17661 -17616 -17616 -0.00076195 -0.00060956 0.00076195 7.2032e+05 2024-05-08 21:43:15,006 INFO [main.py:798]
{rank 0/64} MD step = 401500 step time: 00:00:00.164529 Performance: 70.240 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:43:22,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401500 80300 161.97 185.67 17752 -17566 -17566 -0.00041907 -0.00038097 0.00022858 7.2049e+05 2024-05-08 21:43:38,089 INFO [main.py:798]
{rank 0/64} MD step = 401600 step time: 00:00:00.153774 Performance: 70.241 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:43:44,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401600 80320 160.72 -229.97 17615 -17845 -17845 -0.00053336 -0.00060956 0.00036193 7.2065e+05 2024-05-08 21:44:00,393 INFO [main.py:798]
{rank 0/64} MD step = 401700 step time: 00:00:00.156687 Performance: 70.243 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:44:08,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401700 80340 161.66 40.282 17718 -17678 -17678 -0.00055241 -0.00076195 0.00068575 7.2087e+05 2024-05-08 21:44:24,373 INFO [main.py:798]
{rank 0/64} MD step = 401800 step time: 00:00:00.162124 Performance: 70.243 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:44:30,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401800 80360 161.38 -137.61 17688 -17826 -17826 -0.00068575 -0.00047622 0.00040002 7.2102e+05 2024-05-08 21:44:45,704 INFO [main.py:798]
{rank 0/64} MD step = 401900 step time: 00:00:00.170163 Performance: 70.246 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:44:52,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401900 80380 160.26 -143.62 17565 -17709 -17709 -0.00045717 -0.00053336 0.00043812 7.2119e+05 2024-05-08 21:45:08,522 INFO [main.py:798]
{rank 0/64} MD step = 402000 step time: 00:00:00.163664 Performance: 70.247 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:45:14,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402000 80400 159.86 -284.29 17521 -17805 -17805 -0.00051431 -0.00049527 0.00057146 7.2137e+05 2024-05-08 21:45:31,126 INFO [main.py:798]
{rank 0/64} MD step = 402100 step time: 00:00:00.162399 Performance: 70.248 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:45:36,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402100 80420 161.07 -119.98 17654 -17774 -17774 -0.00034288 -0.00085719 0.00047622 7.2156e+05 2024-05-08 21:45:53,050 INFO [main.py:798]
{rank 0/64} MD step = 402200 step time: 00:00:00.156408 Performance: 70.250 ns/day 0.342 hours/ns 4.065 steps/s 2024-05-08 21:45:58,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402200 80440 158.98 -406.81 17425 -17832 -17832 -0.00072385 -0.001162 0.00056194 7.2174e+05 2024-05-08 21:46:15,047 INFO [main.py:798]
{rank 0/64} MD step = 402300 step time: 00:00:00.157162 Performance: 70.252 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:46:21,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402300 80460 161.71 -18.987 17724 -17743 -17743 -0.00083814 -0.00099053 0.0010096 7.2193e+05 2024-05-08 21:46:37,790 INFO [main.py:798]
{rank 0/64} MD step = 402400 step time: 00:00:00.162391 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:46:46,983 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402400 80480 161.65 -42.538 17717 -17760 -17760 -0.00057146 -0.00064766 0.00064766 7.2213e+05 2024-05-08 21:47:03,074 INFO [main.py:798]
{rank 0/64} MD step = 402500 step time: 00:00:00.161651 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:47:11,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402500 80500 157.92 -488 17308 -17796 -17796 -0.00080005 -0.00053336 0.00057146 7.2236e+05 2024-05-08 21:47:27,632 INFO [main.py:798]
{rank 0/64} MD step = 402600 step time: 00:00:00.172281 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:47:33,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402600 80520 160.28 -142.82 17567 -17710 -17710 -0.000781 -0.00059051 0.00041907 7.2251e+05 2024-05-08 21:47:49,240 INFO [main.py:798]
{rank 0/64} MD step = 402700 step time: 00:00:00.163410 Performance: 70.255 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:47:59,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402700 80540 161.59 14.716 17710 -17695 -17695 -0.00099053 -0.00087624 0.00040002 7.2269e+05 2024-05-08 21:48:16,389 INFO [main.py:798]
{rank 0/64} MD step = 402800 step time: 00:00:00.192756 Performance: 70.253 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:48:23,322 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402800 80560 162.16 -126.96 17773 -17900 -17900 -0.00076195 -0.00049527 0.00060003 7.2288e+05 2024-05-08 21:48:39,225 INFO [main.py:798]
{rank 0/64} MD step = 402900 step time: 00:00:00.157797 Performance: 70.254 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:48:44,216 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402900 80580 158.65 -301.16 17388 -17689 -17689 -0.00099053 -0.00053336 0.00053336 7.2305e+05 2024-05-08 21:49:00,796 INFO [main.py:798]
{rank 0/64} MD step = 403000 step time: 00:00:00.156542 Performance: 70.257 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:49:07,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403000 80600 161.16 13.384 17663 -17649 -17649 -0.00034288 -0.00030478 0.00059051 7.2325e+05 2024-05-08 21:49:24,485 INFO [main.py:798]
{rank 0/64} MD step = 403100 step time: 00:00:00.153910 Performance: 70.257 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:49:31,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403100 80620 161.73 29.14 17725 -17696 -17696 -0.00045717 -0.00083814 0.00045717 7.2343e+05 2024-05-08 21:49:47,285 INFO [main.py:798]
{rank 0/64} MD step = 403200 step time: 00:00:00.160996 Performance: 70.259 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:49:56,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403200 80640 160.32 -42.903 17571 -17614 -17614 -0.00068575 -0.00038097 0.00091434 7.236e+05 2024-05-08 21:50:12,723 INFO [main.py:798]
{rank 0/64} MD step = 403300 step time: 00:00:00.161705 Performance: 70.258 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:50:21,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403300 80660 159.49 -92.854 17481 -17573 -17573 -0.00057146 -0.00068575 0.00068575 7.2378e+05 2024-05-08 21:50:38,039 INFO [main.py:798]
{rank 0/64} MD step = 403400 step time: 00:00:00.167740 Performance: 70.257 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:50:44,194 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403400 80680 159.96 -205.81 17532 -17738 -17738 -0.00053336 -0.00080005 0.00089529 7.2393e+05 2024-05-08 21:51:00,490 INFO [main.py:798]
{rank 0/64} MD step = 403500 step time: 00:00:00.159704 Performance: 70.259 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:51:06,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403500 80700 161.36 -49.367 17685 -17735 -17735 -0.00053336 -0.0007429 0.00085719 7.2412e+05 2024-05-08 21:51:22,340 INFO [main.py:798]
{rank 0/64} MD step = 403600 step time: 00:00:00.167060 Performance: 70.261 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:51:30,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403600 80720 161.76 82.581 17729 -17646 -17646 -0.00051431 -0.00064766 0.000781 7.2432e+05 2024-05-08 21:51:46,729 INFO [main.py:798]
{rank 0/64} MD step = 403700 step time: 00:00:00.163194 Performance: 70.261 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:51:53,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403700 80740 161.21 55.186 17669 -17614 -17614 -0.00040002 -0.00068575 0.000781 7.2449e+05 2024-05-08 21:52:09,401 INFO [main.py:798]
{rank 0/64} MD step = 403800 step time: 00:00:00.166635 Performance: 70.262 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:52:17,376 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403800 80760 158.08 -524.44 17325 -17850 -17850 -0.00091434 -0.00055241 0.00081909 7.2469e+05 2024-05-08 21:52:33,473 INFO [main.py:798]
{rank 0/64} MD step = 403900 step time: 00:00:00.155623 Performance: 70.263 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:52:39,721 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403900 80780 159.26 -149.8 17455 -17605 -17605 -0.0007429 -0.00045717 0.00050479 7.2487e+05 2024-05-08 21:52:56,001 INFO [main.py:798]
{rank 0/64} MD step = 404000 step time: 00:00:00.167681 Performance: 70.264 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:53:00,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404000 80800 159.9 -67.109 17526 -17593 -17593 -0.00049527 -0.0010096 0.00069528 7.2508e+05 2024-05-08 21:53:17,842 INFO [main.py:798]
{rank 0/64} MD step = 404100 step time: 00:00:00.160984 Performance: 70.266 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:53:23,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404100 80820 162.45 83.334 17805 -17722 -17722 -0.00022858 -0.00038097 0.00053336 7.2523e+05 2024-05-08 21:53:39,556 INFO [main.py:798]
{rank 0/64} MD step = 404200 step time: 00:00:00.154485 Performance: 70.268 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-08 21:53:45,954 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404200 80840 157.27 -321.99 17237 -17559 -17559 -0.00080957 -0.00083814 0.00040955 7.2543e+05 2024-05-08 21:54:02,468 INFO [main.py:798]
{rank 0/64} MD step = 404300 step time: 00:00:00.156402 Performance: 70.269 ns/day 0.342 hours/ns 4.067 steps/s 2024-05-08 21:54:09,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404300 80860 161.36 -164.46 17685 -17850 -17850 -0.00099053 -0.00051431 0.00053336 7.2557e+05 2024-05-08 21:54:26,085 INFO [main.py:798]
{rank 0/64} MD step = 404400 step time: 00:00:00.147389 Performance: 70.270 ns/day 0.342 hours/ns 4.067 steps/s 2024-05-08 21:54:33,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404400 80880 159.36 -281.17 17466 -17748 -17748 -0.00040002 -0.00049527 0.00080005 7.2574e+05 2024-05-08 21:54:49,671 INFO [main.py:798]
{rank 0/64} MD step = 404500 step time: 00:00:00.159962 Performance: 70.271 ns/day 0.342 hours/ns 4.067 steps/s 2024-05-08 21:54:55,182 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404500 80900 161.57 -59.644 17708 -17767 -17767 -0.00059051 -0.00060956 0.00045717 7.2592e+05 2024-05-08 21:55:12,044 INFO [main.py:798]
{rank 0/64} MD step = 404600 step time: 00:00:00.164853 Performance: 70.272 ns/day 0.342 hours/ns 4.067 steps/s 2024-05-08 21:55:17,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404600 80920 157.53 -360.6 17266 -17626 -17626 -0.00055241 -0.00053336 0.00053336 7.261e+05 2024-05-08 21:55:34,137 INFO [main.py:798]
{rank 0/64} MD step = 404700 step time: 00:00:00.165535 Performance: 70.274 ns/day 0.342 hours/ns 4.067 steps/s 2024-05-08 21:55:39,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404700 80940 163.15 325.34 17882 -17556 -17556 -0.0010667 -0.00063813 0.00038097 7.2627e+05 2024-05-08 21:55:55,810 INFO [main.py:798]
{rank 0/64} MD step = 404800 step time: 00:00:00.156902 Performance: 70.276 ns/day 0.342 hours/ns 4.067 steps/s 2024-05-08 21:56:01,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404800 80960 158.26 -366.88 17345 -17712 -17712 -0.00091434 -0.00080005 0.00087624 7.2645e+05 2024-05-08 21:56:18,012 INFO [main.py:798]
{rank 0/64} MD step = 404900 step time: 00:00:00.157276 Performance: 70.278 ns/day 0.342 hours/ns 4.067 steps/s 2024-05-08 21:56:23,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404900 80980 161.51 -132 17701 -17833 -17833 -0.00068575 -0.00068575 0.000781 7.2659e+05 2024-05-08 21:56:39,533 INFO [main.py:798]
{rank 0/64} MD step = 405000 step time: 00:00:00.161716 Performance: 70.280 ns/day 0.341 hours/ns 4.067 steps/s 2024-05-08 21:56:45,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405000 81000 160.23 -241.22 17562 -17803 -17803 -0.000781 -0.00073337 0.00026668 7.2675e+05 2024-05-08 21:57:01,418 INFO [main.py:798]
{rank 0/64} MD step = 405100 step time: 00:00:00.161276 Performance: 70.282 ns/day 0.341 hours/ns 4.067 steps/s 2024-05-08 21:57:05,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405100 81020 160.93 34.022 17639 -17605 -17605 -0.00076195 -0.00077147 0.00071433 7.2697e+05 2024-05-08 21:57:21,772 INFO [main.py:798]
{rank 0/64} MD step = 405200 step time: 00:00:00.162673 Performance: 70.285 ns/day 0.341 hours/ns 4.067 steps/s 2024-05-08 21:57:27,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405200 81040 156.85 -595.02 17190 -17785 -17785 -0.00053336 -0.00038097 0.00040002 7.2714e+05 2024-05-08 21:57:43,058 INFO [main.py:798]
{rank 0/64} MD step = 405300 step time: 00:00:00.162466 Performance: 70.287 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 21:57:48,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405300 81060 159.06 -237.36 17433 -17670 -17670 -0.00049527 -0.00087624 0.00055241 7.2735e+05 2024-05-08 21:58:05,648 INFO [main.py:798]
{rank 0/64} MD step = 405400 step time: 00:00:00.157641 Performance: 70.289 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 21:58:14,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405400 81080 159.59 -192.5 17492 -17684 -17684 -0.00064766 -0.00076195 0.00060956 7.2755e+05 2024-05-08 21:58:30,260 INFO [main.py:798]
{rank 0/64} MD step = 405500 step time: 00:00:00.160057 Performance: 70.289 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 21:58:37,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405500 81100 157.93 -467.96 17310 -17778 -17778 -0.0007048 -0.00080005 0.00043812 7.2774e+05 2024-05-08 21:58:52,850 INFO [main.py:798]
{rank 0/64} MD step = 405600 step time: 00:00:00.154604 Performance: 70.290 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 21:59:00,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405600 81120 157.37 -692.03 17248 -17940 -17940 -0.00060956 -0.00041907 0.0007429 7.2787e+05 2024-05-08 21:59:15,980 INFO [main.py:798]
{rank 0/64} MD step = 405700 step time: 00:00:00.162446 Performance: 70.291 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 21:59:21,829 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405700 81140 157.87 -348.85 17303 -17651 -17651 -0.00047622 -0.00076195 0.00038097 7.281e+05 2024-05-08 21:59:37,616 INFO [main.py:798]
{rank 0/64} MD step = 405800 step time: 00:00:00.160794 Performance: 70.293 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 21:59:44,846 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405800 81160 158.47 -396 17369 -17765 -17765 -0.00051431 -0.00036193 0.00071433 7.2821e+05 2024-05-08 22:00:00,311 INFO [main.py:798]
{rank 0/64} MD step = 405900 step time: 00:00:00.161117 Performance: 70.294 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:00:09,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405900 81180 160.24 -103.07 17563 -17666 -17666 -0.00072385 -0.00049527 0.00057146 7.2837e+05 2024-05-08 22:00:24,845 INFO [main.py:798]
{rank 0/64} MD step = 406000 step time: 00:00:00.165666 Performance: 70.294 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:00:30,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406000 81200 159.03 -117.05 17430 -17547 -17547 -0.00087624 -0.0010286 0.00080957 7.2854e+05 2024-05-08 22:00:46,250 INFO [main.py:798]
{rank 0/64} MD step = 406100 step time: 00:00:00.187856 Performance: 70.297 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:00:51,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406100 81220 161.11 141.93 17657 -17515 -17515 -0.00047622 -0.00060956 0.00036193 7.2875e+05 2024-05-08 22:01:06,798 INFO [main.py:798]
{rank 0/64} MD step = 406200 step time: 00:00:00.143159 Performance: 70.300 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:01:19,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406200 81240 159.43 18.1 17474 -17456 -17456 -0.00040002 -0.00089529 0.00053336 7.2892e+05 2024-05-08 22:01:35,202 INFO [main.py:798]
{rank 0/64} MD step = 406300 step time: 00:00:00.151656 Performance: 70.297 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:01:42,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406300 81260 158.32 -433.71 17352 -17786 -17786 -0.00090481 -0.00077147 0.00053336 7.2908e+05 2024-05-08 22:01:58,218 INFO [main.py:798]
{rank 0/64} MD step = 406400 step time: 00:00:00.156970 Performance: 70.298 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:02:05,246 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406400 81280 157.77 -584.17 17292 -17876 -17876 -0.00062861 -0.00056194 0.00053336 7.2929e+05 2024-05-08 22:02:21,123 INFO [main.py:798]
{rank 0/64} MD step = 406500 step time: 00:00:00.148355 Performance: 70.299 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:02:27,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406500 81300 162.88 6.8961 17852 -17845 -17845 -0.00072385 -0.00063813 0.00072385 7.2949e+05 2024-05-08 22:02:43,318 INFO [main.py:798]
{rank 0/64} MD step = 406600 step time: 00:00:00.151211 Performance: 70.301 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:02:54,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406600 81320 161.62 43.983 17714 -17670 -17670 -0.00057146 -0.00083814 0.00083814 7.2966e+05 2024-05-08 22:03:10,614 INFO [main.py:798]
{rank 0/64} MD step = 406700 step time: 00:00:00.148883 Performance: 70.299 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:03:18,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406700 81340 159.13 -344.11 17440 -17785 -17785 -0.0007048 -0.00091434 0.000781 7.2984e+05 2024-05-08 22:03:34,550 INFO [main.py:798]
{rank 0/64} MD step = 406800 step time: 00:00:00.149021 Performance: 70.299 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:03:41,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406800 81360 163.4 255.76 17909 -17654 -17654 -0.0007048 -0.00068575 0.000781 7.3008e+05 2024-05-08 22:03:57,284 INFO [main.py:798]
{rank 0/64} MD step = 406900 step time: 00:00:00.155011 Performance: 70.301 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:04:03,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406900 81380 159.13 -400.65 17441 -17841 -17841 -0.00076195 -0.00030478 0.00089529 7.3024e+05 2024-05-08 22:04:19,381 INFO [main.py:798]
{rank 0/64} MD step = 407000 step time: 00:00:00.156388 Performance: 70.302 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:04:25,427 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407000 81400 160.03 -137 17539 -17676 -17676 -0.00072385 -0.0007429 0.00047622 7.3041e+05 2024-05-08 22:04:41,670 INFO [main.py:798]
{rank 0/64} MD step = 407100 step time: 00:00:00.157058 Performance: 70.304 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:04:47,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407100 81420 158.58 -119.96 17380 -17500 -17500 -0.0007429 -0.00049527 0.00068575 7.3064e+05 2024-05-08 22:05:03,425 INFO [main.py:798]
{rank 0/64} MD step = 407200 step time: 00:00:00.160378 Performance: 70.306 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:05:10,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407200 81440 158.67 -302.92 17390 -17693 -17693 -0.000781 -0.00030478 0.00047622 7.3075e+05 2024-05-08 22:05:30,916 INFO [main.py:798]
{rank 0/64} MD step = 407300 step time: 00:00:00.157526 Performance: 70.304 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:05:36,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407300 81460 159.73 71.527 17507 -17435 -17435 -0.00053336 -0.00068575 0.00019049 7.3091e+05 2024-05-08 22:05:52,429 INFO [main.py:798]
{rank 0/64} MD step = 407400 step time: 00:00:00.147704 Performance: 70.306 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:05:58,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407400 81480 162.06 -52.713 17762 -17814 -17814 -0.00041907 -0.00062861 0.00051431 7.3104e+05 2024-05-08 22:06:15,381 INFO [main.py:798]
{rank 0/64} MD step = 407500 step time: 00:00:00.138004 Performance: 70.307 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:06:24,785 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407500 81500 159.69 -167.68 17502 -17670 -17670 -0.00041907 -0.00096196 0.00060956 7.3124e+05 2024-05-08 22:06:40,957 INFO [main.py:798]
{rank 0/64} MD step = 407600 step time: 00:00:00.146281 Performance: 70.307 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:06:46,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407600 81520 157.9 -458.97 17306 -17765 -17765 -0.00064766 -0.00051431 0.00060956 7.3139e+05 2024-05-08 22:07:02,865 INFO [main.py:798]
{rank 0/64} MD step = 407700 step time: 00:00:00.160778 Performance: 70.308 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:07:09,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407700 81540 158.66 -106.19 17389 -17495 -17495 -0.00038097 -0.0007048 0.00087624 7.3156e+05 2024-05-08 22:07:25,776 INFO [main.py:798]
{rank 0/64} MD step = 407800 step time: 00:00:00.147773 Performance: 70.310 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:07:40,808 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407800 81560 158.89 -268.07 17415 -17683 -17683 -0.00053336 -0.00053336 0.00081909 7.3169e+05 2024-05-08 22:07:56,718 INFO [main.py:798]
{rank 0/64} MD step = 407900 step time: 00:00:00.163572 Performance: 70.305 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:08:03,106 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 407900 81580 161.82 -37.973 17735 -17773 -17773 -0.00083814 -0.00083814 0.00072385 7.3194e+05 2024-05-08 22:08:18,689 INFO [main.py:798]
{rank 0/64} MD step = 408000 step time: 00:00:00.150701 Performance: 70.307 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:08:32,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408000 81600 160.57 -180.94 17598 -17779 -17779 -0.00080005 -0.00062861 0.0007429 7.3209e+05 2024-05-08 22:08:47,447 INFO [main.py:798]
{rank 0/64} MD step = 408100 step time: 00:00:00.146998 Performance: 70.304 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:09:12,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408100 81620 158.24 -477.06 17344 -17821 -17821 -0.0006667 -0.00036193 0.00076195 7.3228e+05 2024-05-08 22:09:28,273 INFO [main.py:798]
{rank 0/64} MD step = 408200 step time: 00:00:00.150154 Performance: 70.293 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:09:40,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408200 81640 161.69 28.401 17721 -17693 -17693 -0.00053336 -0.00049527 0.00080005 7.3243e+05 2024-05-08 22:09:56,795 INFO [main.py:798]
{rank 0/64} MD step = 408300 step time: 00:00:00.163273 Performance: 70.290 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:10:04,491 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408300 81660 157.64 -359.65 17278 -17637 -17637 -0.00047622 -0.00053336 0.00036193 7.3264e+05 2024-05-08 22:10:20,472 INFO [main.py:798]
{rank 0/64} MD step = 408400 step time: 00:00:00.162334 Performance: 70.291 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:10:33,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408400 81680 157.08 -656.33 17216 -17872 -17872 -0.00030478 -0.00053336 0.00034288 7.328e+05 2024-05-08 22:10:49,489 INFO [main.py:798]
{rank 0/64} MD step = 408500 step time: 00:00:00.156138 Performance: 70.287 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:10:57,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408500 81700 160.73 -197.25 17617 -17814 -17814 -0.00060956 -0.00038097 0.0003905 7.33e+05 2024-05-08 22:11:13,195 INFO [main.py:798]
{rank 0/64} MD step = 408600 step time: 00:00:00.167839 Performance: 70.288 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:11:19,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408600 81720 160.3 -429.4 17569 -17998 -17998 -0.0007048 -0.00036193 0.00030478 7.3311e+05 2024-05-08 22:11:35,604 INFO [main.py:798]
{rank 0/64} MD step = 408700 step time: 00:00:00.157342 Performance: 70.290 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:11:40,915 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408700 81740 161.49 118.93 17699 -17580 -17580 -0.00021906 -0.00082862 0.00043812 7.3338e+05 2024-05-08 22:11:56,658 INFO [main.py:798]
{rank 0/64} MD step = 408800 step time: 00:00:00.164468 Performance: 70.292 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:12:02,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408800 81760 157.73 -494.5 17287 -17782 -17782 -0.00095243 -0.00072385 0.0007429 7.3359e+05 2024-05-08 22:12:17,309 INFO [main.py:798]
{rank 0/64} MD step = 408900 step time: 00:00:00.150439 Performance: 70.295 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:12:25,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408900 81780 158.02 -298.25 17320 -17618 -17618 -0.00087624 -0.00081909 0.00050003 7.3378e+05 2024-05-08 22:12:40,987 INFO [main.py:798]
{rank 0/64} MD step = 409000 step time: 00:00:00.167958 Performance: 70.295 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:12:47,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409000 81800 160.66 68.997 17609 -17540 -17540 -0.00099053 -0.0010286 0.00033811 7.3396e+05 2024-05-08 22:13:02,907 INFO [main.py:798]
{rank 0/64} MD step = 409100 step time: 00:00:00.169775 Performance: 70.297 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:13:09,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409100 81820 160.95 -21.408 17641 -17662 -17662 -0.00051431 -0.00080481 0.0003905 7.3417e+05 2024-05-08 22:13:25,402 INFO [main.py:798]
{rank 0/64} MD step = 409200 step time: 00:00:00.168460 Performance: 70.299 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:13:34,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409200 81840 162.11 67.154 17768 -17701 -17701 -0.00051431 -0.00060956 0.00020001 7.3438e+05 2024-05-08 22:13:50,603 INFO [main.py:798]
{rank 0/64} MD step = 409300 step time: 00:00:00.159128 Performance: 70.298 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:13:56,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409300 81860 161.64 -43.904 17716 -17760 -17760 -0.00049527 -0.0007048 0.00087624 7.3454e+05 2024-05-08 22:14:12,484 INFO [main.py:798]
{rank 0/64} MD step = 409400 step time: 00:00:00.164568 Performance: 70.300 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:14:18,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409400 81880 159.87 -245.21 17522 -17767 -17767 -0.00053336 -0.00085719 0.00083814 7.3467e+05 2024-05-08 22:14:34,682 INFO [main.py:798]
{rank 0/64} MD step = 409500 step time: 00:00:00.166454 Performance: 70.302 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:14:42,001 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409500 81900 161.85 125.07 17739 -17614 -17614 -0.00083814 -0.00040002 0.00076195 7.3492e+05 2024-05-08 22:14:57,498 INFO [main.py:798]
{rank 0/64} MD step = 409600 step time: 00:00:00.154373 Performance: 70.303 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:15:03,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409600 81920 159.13 -209.54 17441 -17650 -17650 -0.00041907 -0.00057146 0.00060956 7.351e+05 2024-05-08 22:15:19,958 INFO [main.py:798]
{rank 0/64} MD step = 409700 step time: 00:00:00.154465 Performance: 70.305 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:15:30,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409700 81940 161.25 86.124 17673 -17587 -17587 -0.00072385 -0.00091434 0.0010286 7.3529e+05 2024-05-08 22:15:45,701 INFO [main.py:798]
{rank 0/64} MD step = 409800 step time: 00:00:00.153558 Performance: 70.304 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:16:08,448 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409800 81960 162.96 30.234 17861 -17831 -17831 -0.00068575 -0.00076195 0.00051431 7.3548e+05 2024-05-08 22:16:23,851 INFO [main.py:798]
{rank 0/64} MD step = 409900 step time: 00:00:00.150372 Performance: 70.294 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:16:34,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409900 81980 158.65 -306.96 17388 -17695 -17695 -0.000781 -0.00083814 0.00082862 7.3569e+05 2024-05-08 22:16:50,852 INFO [main.py:798]
{rank 0/64} MD step = 410000 step time: 00:00:00.163810 Performance: 70.293 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:16:59,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410000 82000 157.41 -644.46 17252 -17897 -17897 -0.00080005 -0.00038097 0.00090481 7.3585e+05 2024-05-08 22:17:15,373 INFO [main.py:798]
{rank 0/64} MD step = 410100 step time: 00:00:00.157745 Performance: 70.293 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:17:21,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410100 82020 158.96 -274.25 17422 -17696 -17696 -0.00092386 -0.00051431 0.00038097 7.3604e+05 2024-05-08 22:17:38,509 INFO [main.py:798]
{rank 0/64} MD step = 410200 step time: 00:00:00.168101 Performance: 70.294 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:17:45,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410200 82040 160.24 -230.5 17563 -17793 -17793 -0.00068575 -0.00067623 0.00041907 7.3619e+05 2024-05-08 22:18:01,529 INFO [main.py:798]
{rank 0/64} MD step = 410300 step time: 00:00:00.161606 Performance: 70.295 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:18:09,750 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410300 82060 159.9 -265.79 17526 -17791 -17791 -0.00040955 -0.0007048 0.00076195 7.3637e+05 2024-05-08 22:18:26,413 INFO [main.py:798]
{rank 0/64} MD step = 410400 step time: 00:00:00.151878 Performance: 70.295 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:18:33,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410400 82080 158.11 -511.37 17330 -17841 -17841 -0.00036193 -0.00034288 0.00064766 7.3653e+05 2024-05-08 22:18:49,550 INFO [main.py:798]
{rank 0/64} MD step = 410500 step time: 00:00:00.152587 Performance: 70.296 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:18:56,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410500 82100 160.97 11.316 17642 -17631 -17631 -0.0006667 -0.00081909 0.00051431 7.367e+05 2024-05-08 22:19:12,367 INFO [main.py:798]
{rank 0/64} MD step = 410600 step time: 00:00:00.150826 Performance: 70.297 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:19:18,824 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410600 82120 158.76 -253.14 17400 -17654 -17654 -0.00074766 -0.00038097 0.00053336 7.3685e+05 2024-05-08 22:19:34,851 INFO [main.py:798]
{rank 0/64} MD step = 410700 step time: 00:00:00.144212 Performance: 70.298 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:19:41,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410700 82140 158.9 -170.38 17415 -17585 -17585 -0.00064766 -0.00083814 0.00076195 7.3711e+05 2024-05-08 22:19:57,739 INFO [main.py:798]
{rank 0/64} MD step = 410800 step time: 00:00:00.157222 Performance: 70.299 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:20:03,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410800 82160 159.16 -370.59 17444 -17814 -17814 -0.00059051 -0.00057146 0.00045717 7.3722e+05 2024-05-08 22:20:19,726 INFO [main.py:798]
{rank 0/64} MD step = 410900 step time: 00:00:00.152239 Performance: 70.301 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:20:34,554 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410900 82180 159.93 -202.62 17529 -17731 -17731 -0.0007429 -0.00072385 0.00064766 7.3743e+05 2024-05-08 22:20:50,810 INFO [main.py:798]
{rank 0/64} MD step = 411000 step time: 00:00:00.159876 Performance: 70.297 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:21:00,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411000 82200 161.72 -26.684 17724 -17751 -17751 -0.00026668 -0.00053336 0.00059051 7.3758e+05 2024-05-08 22:21:15,886 INFO [main.py:798]
{rank 0/64} MD step = 411100 step time: 00:00:00.152141 Performance: 70.296 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:21:22,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411100 82220 159.18 -249.15 17447 -17696 -17696 -0.00076195 -0.00072385 0.00051431 7.3776e+05 2024-05-08 22:21:38,078 INFO [main.py:798]
{rank 0/64} MD step = 411200 step time: 00:00:00.154209 Performance: 70.298 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:21:45,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411200 82240 160.03 -106.26 17539 -17646 -17646 -0.00055241 -0.00079052 0.00049527 7.3796e+05 2024-05-08 22:22:01,956 INFO [main.py:798]
{rank 0/64} MD step = 411300 step time: 00:00:00.165034 Performance: 70.298 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:22:07,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411300 82260 158.31 -392.95 17351 -17744 -17744 -0.00080005 -0.00072385 0.00028573 7.3817e+05 2024-05-08 22:22:23,291 INFO [main.py:798]
{rank 0/64} MD step = 411400 step time: 00:00:00.156485 Performance: 70.301 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:22:29,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411400 82280 157.96 -434.09 17313 -17747 -17747 -0.00080005 -0.00097148 0.00034288 7.3836e+05 2024-05-08 22:22:45,291 INFO [main.py:798]
{rank 0/64} MD step = 411500 step time: 00:00:00.152757 Performance: 70.303 ns/day 0.341 hours/ns 4.068 steps/s 2024-05-08 22:22:51,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411500 82300 161.3 156.58 17678 -17522 -17522 -0.00043812 -0.00076195 0.00060956 7.3859e+05 2024-05-08 22:23:07,157 INFO [main.py:798]
{rank 0/64} MD step = 411600 step time: 00:00:00.160658 Performance: 70.304 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:23:12,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411600 82320 157.57 -568.82 17270 -17839 -17839 -0.00060956 -0.00093339 0.00083814 7.3876e+05 2024-05-08 22:23:29,280 INFO [main.py:798]
{rank 0/64} MD step = 411700 step time: 00:00:00.158386 Performance: 70.306 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:23:35,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411700 82340 159.53 -161.35 17484 -17646 -17646 -0.00060956 -0.00095243 0.00068575 7.3893e+05 2024-05-08 22:23:51,536 INFO [main.py:798]
{rank 0/64} MD step = 411800 step time: 00:00:00.153455 Performance: 70.308 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:23:57,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411800 82360 159.47 -199.96 17478 -17678 -17678 -0.00064766 -0.00072385 0.00068575 7.3909e+05 2024-05-08 22:24:14,028 INFO [main.py:798]
{rank 0/64} MD step = 411900 step time: 00:00:00.152850 Performance: 70.309 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:24:19,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 411900 82380 159.73 -132.75 17507 -17639 -17639 -0.00083814 -0.00053336 0.00075242 7.3926e+05 2024-05-08 22:24:35,313 INFO [main.py:798]
{rank 0/64} MD step = 412000 step time: 00:00:00.158756 Performance: 70.311 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:24:40,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412000 82400 161.42 -137.31 17692 -17829 -17829 -0.00045717 -0.00051431 0.00053336 7.3945e+05 2024-05-08 22:24:57,098 INFO [main.py:798]
{rank 0/64} MD step = 412100 step time: 00:00:00.155781 Performance: 70.313 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:25:04,878 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412100 82420 162.67 220.46 17829 -17609 -17609 -0.00083814 -0.00099053 0.00060956 7.3965e+05 2024-05-08 22:25:21,906 INFO [main.py:798]
{rank 0/64} MD step = 412200 step time: 00:00:00.163136 Performance: 70.313 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:25:28,932 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412200 82440 160.73 -118.47 17616 -17734 -17734 -0.00045717 -0.00072385 0.00076195 7.3982e+05 2024-05-08 22:25:45,625 INFO [main.py:798]
{rank 0/64} MD step = 412300 step time: 00:00:00.159437 Performance: 70.314 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:25:53,670 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412300 82460 160.27 61.537 17566 -17505 -17505 -0.00064766 -0.00060956 0.00049527 7.4e+05 2024-05-08 22:26:09,459 INFO [main.py:798]
{rank 0/64} MD step = 412400 step time: 00:00:00.159896 Performance: 70.314 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:26:15,757 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412400 82480 160.31 -147 17570 -17717 -17717 -0.000781 -0.00076195 0.0010286 7.4013e+05 2024-05-08 22:26:31,763 INFO [main.py:798]
{rank 0/64} MD step = 412500 step time: 00:00:00.147740 Performance: 70.316 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:26:39,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412500 82500 160.36 -181.4 17575 -17757 -17757 -0.00059051 -0.00076195 0.0007048 7.403e+05 2024-05-08 22:26:56,103 INFO [main.py:798]
{rank 0/64} MD step = 412600 step time: 00:00:00.152708 Performance: 70.316 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:27:02,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412600 82520 160.04 -22.329 17540 -17563 -17563 -0.00059051 -0.00095243 0.00057146 7.4049e+05 2024-05-08 22:27:17,743 INFO [main.py:798]
{rank 0/64} MD step = 412700 step time: 00:00:00.154067 Performance: 70.318 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:27:26,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412700 82540 157.49 -506.69 17261 -17768 -17768 -0.00045717 -0.00058099 0.00087624 7.4075e+05 2024-05-08 22:27:42,164 INFO [main.py:798]
{rank 0/64} MD step = 412800 step time: 00:00:00.155614 Performance: 70.318 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:27:49,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412800 82560 159.68 -281.78 17501 -17783 -17783 -0.00085719 -0.00072385 0.00060956 7.4094e+05 2024-05-08 22:28:05,451 INFO [main.py:798]
{rank 0/64} MD step = 412900 step time: 00:00:00.155338 Performance: 70.319 ns/day 0.341 hours/ns 4.069 steps/s 2024-05-08 22:28:10,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412900 82580 160.02 92.671 17539 -17446 -17446 -0.0007048 -0.00072385 0.00038097 7.4113e+05 2024-05-08 22:28:27,153 INFO [main.py:798]
{rank 0/64} MD step = 413000 step time: 00:00:00.149468 Performance: 70.321 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:28:33,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413000 82600 158.4 -408.19 17361 -17769 -17769 -0.00057146 -0.00052384 0.00067623 7.4128e+05 2024-05-08 22:28:48,933 INFO [main.py:798]
{rank 0/64} MD step = 413100 step time: 00:00:00.159591 Performance: 70.323 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:28:53,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413100 82620 158.53 -216.81 17375 -17592 -17592 -0.00062861 -0.00038097 0.0006667 7.4142e+05 2024-05-08 22:29:10,319 INFO [main.py:798]
{rank 0/64} MD step = 413200 step time: 00:00:00.156940 Performance: 70.325 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:29:18,007 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413200 82640 159.53 51.756 17484 -17433 -17433 -0.00081909 -0.00087624 0.00068575 7.4163e+05 2024-05-08 22:29:34,401 INFO [main.py:798]
{rank 0/64} MD step = 413300 step time: 00:00:00.157611 Performance: 70.326 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:29:40,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413300 82660 159.33 -383.39 17462 -17846 -17846 -0.00041907 -0.00071433 0.00083814 7.4177e+05 2024-05-08 22:29:57,059 INFO [main.py:798]
{rank 0/64} MD step = 413400 step time: 00:00:00.160689 Performance: 70.327 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:30:02,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413400 82680 160.85 -95.03 17629 -17724 -17724 -0.00057146 -0.00091434 0.00052384 7.4195e+05 2024-05-08 22:30:19,093 INFO [main.py:798]
{rank 0/64} MD step = 413500 step time: 00:00:00.170493 Performance: 70.329 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:30:26,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413500 82700 162.52 77.174 17812 -17735 -17735 -0.00083814 -0.00068575 0.0004286 7.422e+05 2024-05-08 22:30:42,466 INFO [main.py:798]
{rank 0/64} MD step = 413600 step time: 00:00:00.165394 Performance: 70.330 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:30:50,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413600 82720 160.11 -148.85 17549 -17698 -17698 -0.00059051 -0.00034288 0.00045717 7.4232e+05 2024-05-08 22:31:06,357 INFO [main.py:798]
{rank 0/64} MD step = 413700 step time: 00:00:00.184391 Performance: 70.330 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:31:12,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413700 82740 159.87 -350.16 17522 -17872 -17872 -0.00064766 -0.00022858 0.00028573 7.4248e+05 2024-05-08 22:31:28,489 INFO [main.py:798]
{rank 0/64} MD step = 413800 step time: 00:00:00.165623 Performance: 70.332 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:31:34,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413800 82760 159.4 -302.79 17470 -17773 -17773 -0.00051431 -0.00051431 0.00091434 7.4269e+05 2024-05-08 22:31:50,349 INFO [main.py:798]
{rank 0/64} MD step = 413900 step time: 00:00:00.157448 Performance: 70.334 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:31:57,028 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413900 82780 160.64 -31.633 17606 -17638 -17638 -0.00051431 -0.00076195 0.00081909 7.4286e+05 2024-05-08 22:32:12,897 INFO [main.py:798]
{rank 0/64} MD step = 414000 step time: 00:00:00.162086 Performance: 70.335 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:32:20,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414000 82800 160.93 -51.387 17638 -17690 -17690 -0.00055241 -0.00058099 0.00030478 7.4306e+05 2024-05-08 22:32:36,561 INFO [main.py:798]
{rank 0/64} MD step = 414100 step time: 00:00:00.159853 Performance: 70.336 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:32:42,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414100 82820 161.31 -74.435 17680 -17755 -17755 -0.00030478 -0.00043812 0.00053336 7.4322e+05 2024-05-08 22:32:58,912 INFO [main.py:798]
{rank 0/64} MD step = 414200 step time: 00:00:00.163497 Performance: 70.337 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:33:06,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414200 82840 159.73 -79.311 17507 -17586 -17586 -0.00084767 -0.00045717 0.00060956 7.4343e+05 2024-05-08 22:33:22,495 INFO [main.py:798]
{rank 0/64} MD step = 414300 step time: 00:00:00.158776 Performance: 70.338 ns/day 0.341 hours/ns 4.070 steps/s 2024-05-08 22:33:29,874 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414300 82860 160.22 -187.28 17560 -17748 -17748 -0.00062861 -0.00064766 0.00071433 7.4362e+05 2024-05-08 22:33:46,071 INFO [main.py:798]
{rank 0/64} MD step = 414400 step time: 00:00:00.162426 Performance: 70.338 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:33:54,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414400 82880 158.83 -336.1 17408 -17744 -17744 -0.00059051 -0.00068575 0.00059051 7.438e+05 2024-05-08 22:34:10,450 INFO [main.py:798]
{rank 0/64} MD step = 414500 step time: 00:00:00.159346 Performance: 70.339 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:34:16,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414500 82900 160.91 -59.26 17636 -17695 -17695 -0.00068575 -0.00038097 0.00076195 7.4397e+05 2024-05-08 22:34:32,771 INFO [main.py:798]
{rank 0/64} MD step = 414600 step time: 00:00:00.158135 Performance: 70.340 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:34:40,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414600 82920 158.89 -258.54 17414 -17673 -17673 -0.00076195 -0.0007429 0.00083814 7.4415e+05 2024-05-08 22:34:57,304 INFO [main.py:798]
{rank 0/64} MD step = 414700 step time: 00:00:00.154814 Performance: 70.340 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:35:03,441 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414700 82940 158.71 -208.53 17395 -17604 -17604 -0.00010477 -0.00034288 0.00060956 7.4436e+05 2024-05-08 22:35:19,887 INFO [main.py:798]
{rank 0/64} MD step = 414800 step time: 00:00:00.158341 Performance: 70.342 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:35:25,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414800 82960 160.99 -24.835 17645 -17670 -17670 -0.00049527 -0.00089529 0.00043812 7.445e+05 2024-05-08 22:35:43,661 INFO [main.py:798]
{rank 0/64} MD step = 414900 step time: 00:00:00.162219 Performance: 70.342 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:35:48,917 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414900 82980 159.95 -131.38 17530 -17662 -17662 -0.00041907 -0.0007429 0.00054289 7.4465e+05 2024-05-08 22:36:05,625 INFO [main.py:798]
{rank 0/64} MD step = 415000 step time: 00:00:00.160264 Performance: 70.344 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:36:11,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415000 83000 159.77 -168.99 17511 -17680 -17680 -0.00060956 -0.00034288 0.00083814 7.4484e+05 2024-05-08 22:36:27,528 INFO [main.py:798]
{rank 0/64} MD step = 415100 step time: 00:00:00.160654 Performance: 70.346 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:36:34,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415100 83020 158.06 -406.76 17323 -17730 -17730 -0.00089529 -0.0007048 0.00036193 7.4508e+05 2024-05-08 22:36:50,371 INFO [main.py:798]
{rank 0/64} MD step = 415200 step time: 00:00:00.163988 Performance: 70.347 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:36:56,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415200 83040 161.3 29.355 17679 -17649 -17649 -0.00063813 -0.00083814 0.00080005 7.4525e+05 2024-05-08 22:37:12,155 INFO [main.py:798]
{rank 0/64} MD step = 415300 step time: 00:00:00.168591 Performance: 70.349 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:37:20,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415300 83060 158.87 -297.65 17413 -17710 -17710 -0.00038097 -0.00080957 0.00087624 7.4544e+05 2024-05-08 22:37:36,443 INFO [main.py:798]
{rank 0/64} MD step = 415400 step time: 00:00:00.163623 Performance: 70.349 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:37:42,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415400 83080 158.51 -324.53 17373 -17698 -17698 -0.00036193 -0.00047622 0.00053336 7.4561e+05 2024-05-08 22:37:58,788 INFO [main.py:798]
{rank 0/64} MD step = 415500 step time: 00:00:00.160520 Performance: 70.351 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:38:05,394 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415500 83100 161.15 41.66 17663 -17621 -17621 -0.00057146 -0.00080005 0.00068575 7.4574e+05 2024-05-08 22:38:21,910 INFO [main.py:798]
{rank 0/64} MD step = 415600 step time: 00:00:00.164154 Performance: 70.352 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:38:27,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415600 83120 157.88 -294.45 17304 -17598 -17598 -0.00048574 -0.00083814 0.00083814 7.4596e+05 2024-05-08 22:38:43,617 INFO [main.py:798]
{rank 0/64} MD step = 415700 step time: 00:00:00.161514 Performance: 70.354 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:38:49,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415700 83140 158.74 -209.82 17398 -17608 -17608 -0.00059051 -0.00087624 0.0010286 7.4606e+05 2024-05-08 22:39:05,707 INFO [main.py:798]
{rank 0/64} MD step = 415800 step time: 00:00:00.165035 Performance: 70.355 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:39:10,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415800 83160 160.68 15.907 17610 -17594 -17594 -0.00049527 -0.0007429 0.00076195 7.4626e+05 2024-05-08 22:39:27,540 INFO [main.py:798]
{rank 0/64} MD step = 415900 step time: 00:00:00.169811 Performance: 70.357 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:39:38,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 415900 83180 160.34 45.33 17573 -17528 -17528 -0.00060956 -0.00095243 0.00087624 7.4644e+05 2024-05-08 22:39:54,462 INFO [main.py:798]
{rank 0/64} MD step = 416000 step time: 00:00:00.162237 Performance: 70.355 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:40:04,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416000 83200 160.12 -66.282 17549 -17616 -17616 -0.00045717 -0.00045717 0.00085719 7.4659e+05 2024-05-08 22:40:20,730 INFO [main.py:798]
{rank 0/64} MD step = 416100 step time: 00:00:00.150787 Performance: 70.354 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-08 22:40:26,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416100 83220 159.41 -205.14 17472 -17677 -17677 -0.00099053 -0.00060956 0.00080005 7.4679e+05 2024-05-08 22:40:43,387 INFO [main.py:798]
{rank 0/64} MD step = 416200 step time: 00:00:00.149519 Performance: 70.356 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:40:49,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416200 83240 158.73 -207.89 17397 -17605 -17605 -0.00076195 -0.00034288 0.00041907 7.4698e+05 2024-05-08 22:41:07,153 INFO [main.py:798]
{rank 0/64} MD step = 416300 step time: 00:00:00.158164 Performance: 70.356 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:41:14,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416300 83260 159.34 -265.86 17464 -17730 -17730 -0.00062861 -0.00037145 0.00041907 7.4717e+05 2024-05-08 22:41:30,777 INFO [main.py:798]
{rank 0/64} MD step = 416400 step time: 00:00:00.153332 Performance: 70.357 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:41:36,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416400 83280 160.67 -69.353 17609 -17679 -17679 -0.00060956 -0.00059051 0.00017144 7.4735e+05 2024-05-08 22:41:52,863 INFO [main.py:798]
{rank 0/64} MD step = 416500 step time: 00:00:00.155395 Performance: 70.358 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:41:59,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416500 83300 161.09 58.386 17656 -17597 -17597 -0.00060956 -0.00076195 0.00026668 7.4756e+05 2024-05-08 22:42:15,940 INFO [main.py:798]
{rank 0/64} MD step = 416600 step time: 00:00:00.151927 Performance: 70.360 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:42:22,541 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416600 83320 157.65 -515.01 17279 -17794 -17794 -0.00068575 -0.00051431 0.00060956 7.4764e+05 2024-05-08 22:42:39,071 INFO [main.py:798]
{rank 0/64} MD step = 416700 step time: 00:00:00.160755 Performance: 70.360 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:42:47,451 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416700 83340 162.44 110.76 17804 -17693 -17693 -0.00049527 -0.0007048 0.00043812 7.4789e+05 2024-05-08 22:43:06,822 INFO [main.py:798]
{rank 0/64} MD step = 416800 step time: 00:00:00.156709 Performance: 70.358 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:43:12,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416800 83360 159.09 -68.536 17436 -17505 -17505 -0.00038097 -0.0003905 0.00043812 7.4807e+05 2024-05-08 22:43:28,859 INFO [main.py:798]
{rank 0/64} MD step = 416900 step time: 00:00:00.151227 Performance: 70.360 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:43:35,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416900 83380 160.04 -104.62 17540 -17645 -17645 -0.00076195 -0.00026668 0.00032383 7.4826e+05 2024-05-08 22:43:51,134 INFO [main.py:798]
{rank 0/64} MD step = 417000 step time: 00:00:00.150025 Performance: 70.362 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:43:57,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417000 83400 156.61 -554.85 17165 -17720 -17720 -0.0007429 -0.00038097 0.00033335 7.485e+05 2024-05-08 22:44:13,236 INFO [main.py:798]
{rank 0/64} MD step = 417100 step time: 00:00:00.155434 Performance: 70.363 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:44:19,189 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417100 83420 158.31 -219.9 17351 -17571 -17571 -0.00076195 -0.00050479 0.000781 7.4871e+05 2024-05-08 22:44:35,029 INFO [main.py:798]
{rank 0/64} MD step = 417200 step time: 00:00:00.156638 Performance: 70.365 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:44:40,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417200 83440 160.97 79.692 17642 -17562 -17562 -0.00072385 -0.00089529 0.00038097 7.4892e+05 2024-05-08 22:44:56,834 INFO [main.py:798]
{rank 0/64} MD step = 417300 step time: 00:00:00.155996 Performance: 70.367 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:45:03,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417300 83460 158.41 -325.81 17362 -17688 -17688 -0.00059051 -0.00045717 0.00072385 7.4909e+05 2024-05-08 22:45:19,942 INFO [main.py:798]
{rank 0/64} MD step = 417400 step time: 00:00:00.153686 Performance: 70.368 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:45:26,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417400 83480 161.66 75.444 17718 -17643 -17643 -0.0010286 -0.00060956 0.00049527 7.4925e+05 2024-05-08 22:45:43,628 INFO [main.py:798]
{rank 0/64} MD step = 417500 step time: 00:00:00.164744 Performance: 70.369 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:45:49,971 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417500 83500 160.41 117.04 17581 -17464 -17464 -0.00053336 -0.00091434 0.00070956 7.4944e+05 2024-05-08 22:46:05,772 INFO [main.py:798]
{rank 0/64} MD step = 417600 step time: 00:00:00.160457 Performance: 70.370 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:46:12,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417600 83520 163.48 349.05 17917 -17568 -17568 -0.00090481 -0.000781 0.00052384 7.496e+05 2024-05-08 22:46:27,741 INFO [main.py:798]
{rank 0/64} MD step = 417700 step time: 00:00:00.162730 Performance: 70.372 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:46:35,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417700 83540 160.61 -191.82 17603 -17795 -17795 -0.00072385 -0.00095243 0.00057146 7.4977e+05 2024-05-08 22:46:51,061 INFO [main.py:798]
{rank 0/64} MD step = 417800 step time: 00:00:00.162198 Performance: 70.373 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:46:57,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417800 83560 161.53 -56.979 17704 -17761 -17761 -0.00038097 -0.00057146 0.00030478 7.4998e+05 2024-05-08 22:47:12,818 INFO [main.py:798]
{rank 0/64} MD step = 417900 step time: 00:00:00.156343 Performance: 70.375 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:47:19,844 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417900 83580 163.88 357.84 17962 -17604 -17604 -0.0007429 -0.00064766 0.0006667 7.5017e+05 2024-05-08 22:47:35,751 INFO [main.py:798]
{rank 0/64} MD step = 418000 step time: 00:00:00.151880 Performance: 70.376 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:47:46,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418000 83600 160.77 66.516 17621 -17554 -17554 -0.00055241 -0.00099053 0.00060956 7.5035e+05 2024-05-08 22:48:02,314 INFO [main.py:798]
{rank 0/64} MD step = 418100 step time: 00:00:00.161828 Performance: 70.375 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:48:13,631 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418100 83620 160.06 -116.47 17543 -17660 -17660 -0.00046669 -0.00057146 0.00038097 7.505e+05 2024-05-08 22:48:29,637 INFO [main.py:798]
{rank 0/64} MD step = 418200 step time: 00:00:00.155687 Performance: 70.373 ns/day 0.341 hours/ns 4.072 steps/s 2024-05-08 22:48:37,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418200 83640 161.38 -101.25 17688 -17789 -17789 -0.00062861 -0.00077147 0.00083814 7.5064e+05 2024-05-08 22:48:53,754 INFO [main.py:798]
{rank 0/64} MD step = 418300 step time: 00:00:00.155515 Performance: 70.373 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:48:59,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418300 83660 158.86 -170.86 17411 -17582 -17582 -0.0006667 -0.00068575 0.00038097 7.5084e+05 2024-05-08 22:49:15,730 INFO [main.py:798]
{rank 0/64} MD step = 418400 step time: 00:00:00.156694 Performance: 70.375 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:49:23,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418400 83680 160.67 -136.87 17610 -17747 -17747 -0.00057146 -0.0003143 0.00055241 7.5103e+05 2024-05-08 22:49:39,640 INFO [main.py:798]
{rank 0/64} MD step = 418500 step time: 00:00:00.159590 Performance: 70.375 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:49:47,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418500 83700 158.68 -421.83 17392 -17814 -17814 -0.00047622 -0.00049527 0.00093339 7.5125e+05 2024-05-08 22:50:03,154 INFO [main.py:798]
{rank 0/64} MD step = 418600 step time: 00:00:00.160437 Performance: 70.376 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:50:08,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418600 83720 160.58 -174.63 17599 -17774 -17774 -0.00045717 -0.00080005 0.00045717 7.5146e+05 2024-05-08 22:50:23,600 INFO [main.py:798]
{rank 0/64} MD step = 418700 step time: 00:00:00.156183 Performance: 70.379 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:50:28,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418700 83740 160.5 -117.75 17591 -17709 -17709 -0.00059051 -0.00091434 0.000781 7.5165e+05 2024-05-08 22:50:44,721 INFO [main.py:798]
{rank 0/64} MD step = 418800 step time: 00:00:00.156989 Performance: 70.381 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:50:50,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418800 83760 160.26 -292.18 17565 -17857 -17857 -0.00056194 -0.00060956 0.000781 7.5184e+05 2024-05-08 22:51:07,397 INFO [main.py:798]
{rank 0/64} MD step = 418900 step time: 00:00:00.164284 Performance: 70.382 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:51:18,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418900 83780 158.2 -574.58 17339 -17913 -17913 -0.00038097 -0.00045717 0.00040002 7.5197e+05 2024-05-08 22:51:34,267 INFO [main.py:798]
{rank 0/64} MD step = 419000 step time: 00:00:00.165352 Performance: 70.381 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:51:40,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419000 83800 159.96 -135.19 17532 -17667 -17667 -0.00068575 -0.00038097 0.00057146 7.5218e+05 2024-05-08 22:51:57,421 INFO [main.py:798]
{rank 0/64} MD step = 419100 step time: 00:00:00.162148 Performance: 70.382 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:52:03,221 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419100 83820 162.45 -82.575 17805 -17887 -17887 -0.00064766 -0.00041907 0.00052384 7.5237e+05 2024-05-08 22:52:19,354 INFO [main.py:798]
{rank 0/64} MD step = 419200 step time: 00:00:00.169650 Performance: 70.384 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:52:24,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419200 83840 160.97 -277.88 17642 -17920 -17920 -0.00060956 -0.00053336 0.00038097 7.5251e+05 2024-05-08 22:52:40,284 INFO [main.py:798]
{rank 0/64} MD step = 419300 step time: 00:00:00.169779 Performance: 70.386 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:52:45,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419300 83860 161.52 -151.55 17703 -17854 -17854 -0.00083814 -0.00083814 0.00060956 7.5271e+05 2024-05-08 22:53:01,627 INFO [main.py:798]
{rank 0/64} MD step = 419400 step time: 00:00:00.163187 Performance: 70.388 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:53:07,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419400 83880 159.5 -110.22 17481 -17591 -17591 -0.00068575 -0.00045717 0.00072385 7.5288e+05 2024-05-08 22:53:23,137 INFO [main.py:798]
{rank 0/64} MD step = 419500 step time: 00:00:00.164323 Performance: 70.390 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:53:32,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419500 83900 158.4 -499.69 17360 -17860 -17860 -0.00041907 -0.0007048 0.00060956 7.5309e+05 2024-05-08 22:53:48,038 INFO [main.py:798]
{rank 0/64} MD step = 419600 step time: 00:00:00.158983 Performance: 70.390 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:53:58,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419600 83920 159.64 -333.85 17497 -17830 -17830 -0.00049527 -0.0010858 -0.00011429 7.5325e+05 2024-05-08 22:54:14,293 INFO [main.py:798]
{rank 0/64} MD step = 419700 step time: 00:00:00.162126 Performance: 70.389 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-08 22:54:20,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419700 83940 159.06 -173.59 17433 -17606 -17606 -0.00081909 -0.00057146 0.00068575 7.5345e+05 2024-05-08 22:54:36,509 INFO [main.py:798]
{rank 0/64} MD step = 419800 step time: 00:00:00.157946 Performance: 70.390 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:54:42,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419800 83960 158.2 -522.22 17339 -17861 -17861 -0.00051431 -0.00065718 0.00064766 7.536e+05 2024-05-08 22:54:58,526 INFO [main.py:798]
{rank 0/64} MD step = 419900 step time: 00:00:00.165277 Performance: 70.392 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:55:05,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419900 83980 163.72 215.67 17944 -17728 -17728 -0.00083814 -0.00030478 -7.6195e-05 7.538e+05 2024-05-08 22:55:21,965 INFO [main.py:798]
{rank 0/64} MD step = 420000 step time: 00:00:00.166783 Performance: 70.393 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:55:29,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420000 84000 161.66 253.88 17718 -17464 -17464 -0.00059051 -0.00068575 0.00062861 7.5399e+05 2024-05-08 22:55:44,773 INFO [main.py:798]
{rank 0/64} MD step = 420100 step time: 00:00:00.160251 Performance: 70.394 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:55:53,498 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420100 84020 160.85 -200.08 17630 -17830 -17830 -0.00059051 -0.00045717 0.00040002 7.5418e+05 2024-05-08 22:56:09,393 INFO [main.py:798]
{rank 0/64} MD step = 420200 step time: 00:00:00.157182 Performance: 70.394 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:56:19,482 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420200 84040 157.27 -452.57 17237 -17689 -17689 -0.00081909 -0.00060956 0.00036193 7.5436e+05 2024-05-08 22:56:35,715 INFO [main.py:798]
{rank 0/64} MD step = 420300 step time: 00:00:00.172249 Performance: 70.393 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:56:42,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420300 84060 159.09 -201.29 17436 -17638 -17638 -0.00083814 -0.00041907 0.00095243 7.5451e+05 2024-05-08 22:56:58,821 INFO [main.py:798]
{rank 0/64} MD step = 420400 step time: 00:00:00.168910 Performance: 70.394 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:57:04,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420400 84080 157.67 -159.9 17281 -17441 -17441 -0.00020954 -0.00089529 0.00091434 7.5472e+05 2024-05-08 22:57:20,279 INFO [main.py:798]
{rank 0/64} MD step = 420500 step time: 00:00:00.168894 Performance: 70.396 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:57:30,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420500 84100 160.45 -76.222 17585 -17662 -17662 -0.00072385 -0.0006667 0.00034288 7.5489e+05 2024-05-08 22:57:45,718 INFO [main.py:798]
{rank 0/64} MD step = 420600 step time: 00:00:00.170569 Performance: 70.395 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:57:58,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420600 84120 160.95 -247.04 17641 -17888 -17888 -0.00015239 -0.00041907 0.00068575 7.5508e+05 2024-05-08 22:58:14,074 INFO [main.py:798]
{rank 0/64} MD step = 420700 step time: 00:00:00.163791 Performance: 70.393 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:58:20,410 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420700 84140 160.6 -137.85 17602 -17740 -17740 -0.00083814 -0.00079052 0.00062861 7.5525e+05 2024-05-08 22:58:36,237 INFO [main.py:798]
{rank 0/64} MD step = 420800 step time: 00:00:00.188883 Performance: 70.394 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:58:42,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420800 84160 160.03 -199.75 17539 -17739 -17739 -0.00068575 -0.00043812 0.00081909 7.5544e+05 2024-05-08 22:58:58,113 INFO [main.py:798]
{rank 0/64} MD step = 420900 step time: 00:00:00.161322 Performance: 70.396 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:59:04,017 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420900 84180 158.53 -195.22 17375 -17570 -17570 -0.00059051 -0.00083814 0.00068575 7.5562e+05 2024-05-08 22:59:19,699 INFO [main.py:798]
{rank 0/64} MD step = 421000 step time: 00:00:00.170926 Performance: 70.398 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:59:33,156 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421000 84200 158.98 -322.32 17425 -17747 -17747 -0.00055241 -0.00076195 0.00015239 7.5578e+05 2024-05-08 22:59:48,885 INFO [main.py:798]
{rank 0/64} MD step = 421100 step time: 00:00:00.160245 Performance: 70.395 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 22:59:54,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421100 84220 160.73 -257.04 17616 -17873 -17873 -0.00099053 -0.0006667 0.00076195 7.5598e+05 2024-05-08 23:00:10,586 INFO [main.py:798]
{rank 0/64} MD step = 421200 step time: 00:00:00.157104 Performance: 70.397 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 23:00:17,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421200 84240 159.38 -123.74 17468 -17592 -17592 -0.00043812 -0.00083814 0.00043812 7.5621e+05 2024-05-08 23:00:33,544 INFO [main.py:798]
{rank 0/64} MD step = 421300 step time: 00:00:00.157331 Performance: 70.398 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 23:00:38,518 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421300 84260 161.1 -18.334 17657 -17675 -17675 -0.00057146 -0.0007429 0.00053336 7.5635e+05 2024-05-08 23:00:54,544 INFO [main.py:798]
{rank 0/64} MD step = 421400 step time: 00:00:00.161095 Performance: 70.400 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 23:01:00,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421400 84280 159.13 -220.6 17441 -17661 -17661 -0.00034288 -0.00041907 0.00073814 7.5656e+05 2024-05-08 23:01:16,911 INFO [main.py:798]
{rank 0/64} MD step = 421500 step time: 00:00:00.168275 Performance: 70.402 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 23:01:23,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421500 84300 160.33 -271.58 17572 -17844 -17844 -0.00011429 -0.00091434 0.00093339 7.5675e+05 2024-05-08 23:01:40,248 INFO [main.py:798]
{rank 0/64} MD step = 421600 step time: 00:00:00.159923 Performance: 70.403 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 23:01:46,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421600 84320 160.75 76.682 17618 -17541 -17541 -0.00091434 -0.00076195 0.00053336 7.5693e+05 2024-05-08 23:02:04,130 INFO [main.py:798]
{rank 0/64} MD step = 421700 step time: 00:00:00.155382 Performance: 70.403 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 23:02:10,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421700 84340 161.01 -2.6536 17646 -17649 -17649 -0.00067623 -0.00060956 0.0006048 7.5703e+05 2024-05-08 23:02:27,079 INFO [main.py:798]
{rank 0/64} MD step = 421800 step time: 00:00:00.163166 Performance: 70.404 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 23:02:33,392 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421800 84360 159.8 -151.9 17514 -17666 -17666 -0.0006667 -0.00091434 0.00099053 7.5725e+05 2024-05-08 23:02:49,267 INFO [main.py:798]
{rank 0/64} MD step = 421900 step time: 00:00:00.161897 Performance: 70.406 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 23:02:58,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421900 84380 159.24 -255.9 17453 -17709 -17709 -0.00057146 8.5719e-05 0.00081909 7.5739e+05 2024-05-08 23:03:12,869 INFO [main.py:798]
{rank 0/64} MD step = 422000 step time: 00:00:00.160451 Performance: 70.407 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 23:03:20,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422000 84400 161.35 107.74 17685 -17577 -17577 -0.00068575 -0.00062861 0.00078576 7.576e+05 2024-05-08 23:03:35,862 INFO [main.py:798]
{rank 0/64} MD step = 422100 step time: 00:00:00.145275 Performance: 70.408 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:03:45,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422100 84420 160.31 -160.68 17570 -17731 -17731 -0.00080005 -0.00049527 0.00080005 7.5774e+05 2024-05-08 23:04:01,105 INFO [main.py:798]
{rank 0/64} MD step = 422200 step time: 00:00:00.154287 Performance: 70.407 ns/day 0.341 hours/ns 4.074 steps/s 2024-05-08 23:04:08,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422200 84440 161.35 -7.4135 17685 -17692 -17692 -0.00060003 -0.0006667 0.000781 7.5795e+05 2024-05-08 23:04:24,577 INFO [main.py:798]
{rank 0/64} MD step = 422300 step time: 00:00:00.154519 Performance: 70.408 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:04:31,680 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422300 84460 157.51 -381.05 17264 -17645 -17645 -0.00068575 -0.00028573 0.00095243 7.5812e+05 2024-05-08 23:04:48,168 INFO [main.py:798]
{rank 0/64} MD step = 422400 step time: 00:00:00.159711 Performance: 70.409 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:04:54,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422400 84480 159.62 -174.83 17494 -17669 -17669 -0.00043812 -0.00091434 0.00089529 7.5832e+05 2024-05-08 23:05:11,439 INFO [main.py:798]
{rank 0/64} MD step = 422500 step time: 00:00:00.159872 Performance: 70.409 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:05:17,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422500 84500 159.92 -156.57 17528 -17684 -17684 -0.00030478 -0.00095243 0.00072385 7.5853e+05 2024-05-08 23:05:33,641 INFO [main.py:798]
{rank 0/64} MD step = 422600 step time: 00:00:00.157320 Performance: 70.411 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:05:41,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422600 84520 160.99 -85.07 17645 -17730 -17730 -0.00049527 -0.00086672 0.0011048 7.5865e+05 2024-05-08 23:05:58,152 INFO [main.py:798]
{rank 0/64} MD step = 422700 step time: 00:00:00.153420 Performance: 70.411 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:06:06,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422700 84540 157.64 -446.55 17278 -17724 -17724 -0.00087624 -0.00057146 0.00093339 7.5881e+05 2024-05-08 23:06:21,703 INFO [main.py:798]
{rank 0/64} MD step = 422800 step time: 00:00:00.162093 Performance: 70.412 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:06:33,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422800 84560 160.76 -170.91 17620 -17791 -17791 -0.00093339 -0.0010286 0.00091434 7.5895e+05 2024-05-08 23:06:49,294 INFO [main.py:798]
{rank 0/64} MD step = 422900 step time: 00:00:00.150530 Performance: 70.410 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:06:53,617 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422900 84580 161.66 33.327 17718 -17684 -17684 -0.00027621 -0.00038097 0.00068575 7.5917e+05 2024-05-08 23:07:11,031 INFO [main.py:798]
{rank 0/64} MD step = 423000 step time: 00:00:00.160508 Performance: 70.412 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:07:17,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423000 84600 158.96 -140.12 17423 -17563 -17563 -0.00024763 -0.00026668 0.00076195 7.5942e+05 2024-05-08 23:07:33,229 INFO [main.py:798]
{rank 0/64} MD step = 423100 step time: 00:00:00.159161 Performance: 70.413 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:07:42,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423100 84620 161.93 -9.1293 17748 -17757 -17757 -0.00055241 -0.00057146 0.00081909 7.5956e+05 2024-05-08 23:07:57,397 INFO [main.py:798]
{rank 0/64} MD step = 423200 step time: 00:00:00.155336 Performance: 70.413 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:08:06,733 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423200 84640 159.63 -360.74 17495 -17856 -17856 -0.0011429 -0.00091434 0.00051431 7.597e+05 2024-05-08 23:08:22,178 INFO [main.py:798]
{rank 0/64} MD step = 423300 step time: 00:00:00.153740 Performance: 70.413 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:08:28,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423300 84660 160.78 -174.13 17621 -17796 -17796 -0.00030478 -0.00043812 0.00068575 7.5986e+05 2024-05-08 23:08:44,174 INFO [main.py:798]
{rank 0/64} MD step = 423400 step time: 00:00:00.148591 Performance: 70.415 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:08:49,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423400 84680 160.31 -259.86 17570 -17830 -17830 -0.0006667 -0.00060956 0.00053336 7.6008e+05 2024-05-08 23:09:06,425 INFO [main.py:798]
{rank 0/64} MD step = 423500 step time: 00:00:00.174589 Performance: 70.416 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:09:13,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423500 84700 160.99 64.245 17645 -17581 -17581 -0.00045717 -0.00041907 0.00080005 7.603e+05 2024-05-08 23:09:29,862 INFO [main.py:798]
{rank 0/64} MD step = 423600 step time: 00:00:00.163411 Performance: 70.417 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:09:36,753 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423600 84720 158.26 -204.41 17345 -17550 -17550 -0.00045717 -0.00080957 0.00072385 7.605e+05 2024-05-08 23:09:52,676 INFO [main.py:798]
{rank 0/64} MD step = 423700 step time: 00:00:00.163903 Performance: 70.418 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:09:59,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423700 84740 158.85 -477.43 17410 -17888 -17888 -0.00052384 -0.00038097 0.00053336 7.6065e+05 2024-05-08 23:10:15,706 INFO [main.py:798]
{rank 0/64} MD step = 423800 step time: 00:00:00.165045 Performance: 70.419 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:10:22,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423800 84760 158.77 -349.5 17401 -17751 -17751 -0.00026668 -0.00038097 0.00052384 7.6087e+05 2024-05-08 23:10:37,969 INFO [main.py:798]
{rank 0/64} MD step = 423900 step time: 00:00:00.167412 Performance: 70.421 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:10:46,725 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423900 84780 158.87 -250.74 17412 -17663 -17663 -0.00083814 -0.00037145 0.00080005 7.6104e+05 2024-05-08 23:11:02,341 INFO [main.py:798]
{rank 0/64} MD step = 424000 step time: 00:00:00.166237 Performance: 70.421 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:11:08,050 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424000 84800 160.32 -10.804 17571 -17582 -17582 -0.00071433 -0.00045717 0.00040002 7.6124e+05 2024-05-08 23:11:24,749 INFO [main.py:798]
{rank 0/64} MD step = 424100 step time: 00:00:00.159759 Performance: 70.422 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:11:30,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424100 84820 155.18 -688.04 17008 -17696 -17696 -0.00083814 -0.00089529 0.00051431 7.6143e+05 2024-05-08 23:11:47,482 INFO [main.py:798]
{rank 0/64} MD step = 424200 step time: 00:00:00.166878 Performance: 70.424 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:11:53,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424200 84840 158.59 -122.65 17382 -17504 -17504 -0.00091434 -0.00060956 0.00015239 7.6161e+05 2024-05-08 23:12:10,634 INFO [main.py:798]
{rank 0/64} MD step = 424300 step time: 00:00:00.165560 Performance: 70.425 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:12:17,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424300 84860 160.05 -199.88 17541 -17741 -17741 -0.00053336 -0.00041907 0.00081909 7.6179e+05 2024-05-08 23:12:33,301 INFO [main.py:798]
{rank 0/64} MD step = 424400 step time: 00:00:00.167119 Performance: 70.426 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:12:39,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424400 84880 161.05 1.7115 17652 -17650 -17650 -0.00072385 -0.00060956 0.00041907 7.6191e+05 2024-05-08 23:12:56,068 INFO [main.py:798]
{rank 0/64} MD step = 424500 step time: 00:00:00.161099 Performance: 70.427 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:13:04,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424500 84900 160.71 -264.1 17614 -17878 -17878 -0.00045241 -0.00076195 0.00065718 7.6204e+05 2024-05-08 23:13:22,186 INFO [main.py:798]
{rank 0/64} MD step = 424600 step time: 00:00:00.150505 Performance: 70.426 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:13:32,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424600 84920 160.25 -34.236 17564 -17598 -17598 -0.00083814 -0.00089529 0.00053336 7.6231e+05 2024-05-08 23:13:48,256 INFO [main.py:798]
{rank 0/64} MD step = 424700 step time: 00:00:00.155807 Performance: 70.425 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:13:59,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424700 84940 162.43 -17.005 17803 -17820 -17820 -0.00060956 -0.00076195 0.00068575 7.6249e+05 2024-05-08 23:14:14,987 INFO [main.py:798]
{rank 0/64} MD step = 424800 step time: 00:00:00.156370 Performance: 70.424 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-08 23:14:21,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424800 84960 159.84 3.7499 17519 -17515 -17515 -0.00090481 -0.00097148 0.00038097 7.6266e+05 2024-05-08 23:14:37,602 INFO [main.py:798]
{rank 0/64} MD step = 424900 step time: 00:00:00.157222 Performance: 70.425 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:14:45,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424900 84980 162.26 30.565 17784 -17753 -17753 -0.00095243 -0.00089529 0.00089529 7.6287e+05 2024-05-08 23:15:01,141 INFO [main.py:798]
{rank 0/64} MD step = 425000 step time: 00:00:00.162962 Performance: 70.425 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:15:07,795 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425000 85000 157.06 -535.59 17214 -17750 -17750 -0.00072385 -0.00072385 0.00068575 7.6306e+05 2024-05-08 23:15:23,599 INFO [main.py:798]
{rank 0/64} MD step = 425100 step time: 00:00:00.160537 Performance: 70.427 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:15:32,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425100 85020 161.46 48.503 17696 -17648 -17648 -0.00062861 -0.00076195 0.00040955 7.6326e+05 2024-05-08 23:15:48,409 INFO [main.py:798]
{rank 0/64} MD step = 425200 step time: 00:00:00.162229 Performance: 70.427 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:15:54,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425200 85040 161.04 114.71 17650 -17536 -17536 -0.00057146 -0.00034288 0.0010667 7.634e+05 2024-05-08 23:16:09,916 INFO [main.py:798]
{rank 0/64} MD step = 425300 step time: 00:00:00.162156 Performance: 70.429 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:16:16,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425300 85060 158.3 -394.83 17350 -17745 -17745 -0.00091434 -0.00080957 0.00047622 7.6359e+05 2024-05-08 23:16:32,460 INFO [main.py:798]
{rank 0/64} MD step = 425400 step time: 00:00:00.165190 Performance: 70.430 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:16:40,274 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425400 85080 162.33 148.83 17791 -17643 -17643 -0.00073337 -0.00060956 0.00058099 7.6382e+05 2024-05-08 23:16:56,518 INFO [main.py:798]
{rank 0/64} MD step = 425500 step time: 00:00:00.159956 Performance: 70.430 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:17:03,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425500 85100 163.26 283.08 17894 -17611 -17611 -0.0006667 -0.00051431 0.00043812 7.6398e+05 2024-05-08 23:17:19,252 INFO [main.py:798]
{rank 0/64} MD step = 425600 step time: 00:00:00.162397 Performance: 70.432 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:17:24,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425600 85120 161.83 148.38 17737 -17589 -17589 -0.00080005 -0.00076195 0.0007429 7.6418e+05 2024-05-08 23:17:40,507 INFO [main.py:798]
{rank 0/64} MD step = 425700 step time: 00:00:00.160174 Performance: 70.434 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:17:47,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425700 85140 159.79 -66.119 17513 -17579 -17579 -0.0011048 -0.00057146 0.00054289 7.6436e+05 2024-05-08 23:18:02,609 INFO [main.py:798]
{rank 0/64} MD step = 425800 step time: 00:00:00.162738 Performance: 70.435 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:18:13,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425800 85160 160.26 -146.98 17564 -17711 -17711 -0.00040002 -0.0006667 0.00041907 7.6454e+05 2024-05-08 23:18:29,597 INFO [main.py:798]
{rank 0/64} MD step = 425900 step time: 00:00:00.162370 Performance: 70.434 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:18:35,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425900 85180 162.53 114.84 17814 -17699 -17699 -0.00068575 -0.00068575 0.00059051 7.6467e+05 2024-05-08 23:18:53,347 INFO [main.py:798]
{rank 0/64} MD step = 426000 step time: 00:00:00.168019 Performance: 70.434 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:19:00,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426000 85200 161.4 58.715 17689 -17631 -17631 -0.00064766 -0.0010858 0.00075242 7.6489e+05 2024-05-08 23:19:16,874 INFO [main.py:798]
{rank 0/64} MD step = 426100 step time: 00:00:00.162836 Performance: 70.435 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:19:23,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426100 85220 159.18 -254.45 17446 -17701 -17701 -0.00060956 -0.00083814 0.00064766 7.6501e+05 2024-05-08 23:19:39,928 INFO [main.py:798]
{rank 0/64} MD step = 426200 step time: 00:00:00.160239 Performance: 70.436 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:19:45,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426200 85240 160.8 -130.4 17624 -17754 -17754 -0.00060956 -0.00043812 0.00083814 7.6518e+05 2024-05-08 23:20:01,876 INFO [main.py:798]
{rank 0/64} MD step = 426300 step time: 00:00:00.151314 Performance: 70.438 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:20:08,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426300 85260 161.91 205.52 17745 -17540 -17540 -0.00060956 -0.00085719 0.00062861 7.654e+05 2024-05-08 23:20:24,483 INFO [main.py:798]
{rank 0/64} MD step = 426400 step time: 00:00:00.161283 Performance: 70.439 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:20:30,290 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426400 85280 159.59 -281.95 17491 -17773 -17773 -0.00053336 -0.00099053 0.00034288 7.6559e+05 2024-05-08 23:20:46,641 INFO [main.py:798]
{rank 0/64} MD step = 426500 step time: 00:00:00.165638 Performance: 70.441 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:20:53,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426500 85300 160.07 -38.193 17544 -17582 -17582 -0.00040002 -0.00041907 0.00044764 7.6575e+05 2024-05-08 23:21:10,428 INFO [main.py:798]
{rank 0/64} MD step = 426600 step time: 00:00:00.174966 Performance: 70.441 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:21:16,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426600 85320 159.72 -398.75 17506 -17905 -17905 -0.00079052 -0.00057146 0.00038097 7.659e+05 2024-05-08 23:21:33,501 INFO [main.py:798]
{rank 0/64} MD step = 426700 step time: 00:00:00.173167 Performance: 70.442 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:21:40,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426700 85340 161.34 -74.784 17683 -17758 -17758 -0.00072385 -0.00038097 -3.8097e-05 7.6607e+05 2024-05-08 23:21:58,070 INFO [main.py:798]
{rank 0/64} MD step = 426800 step time: 00:00:00.160599 Performance: 70.442 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:22:04,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426800 85360 159.88 -160.43 17523 -17684 -17684 -0.00049527 -0.00051431 0.00030478 7.6628e+05 2024-05-08 23:22:20,717 INFO [main.py:798]
{rank 0/64} MD step = 426900 step time: 00:00:00.163469 Performance: 70.443 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:22:28,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426900 85380 159.69 -166.81 17503 -17669 -17669 -0.000781 -0.00041431 0.00053336 7.6644e+05 2024-05-08 23:22:44,919 INFO [main.py:798]
{rank 0/64} MD step = 427000 step time: 00:00:00.162404 Performance: 70.444 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:22:51,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427000 85400 159.36 -375.27 17466 -17841 -17841 -0.0007048 -0.00076195 0.0007048 7.6659e+05 2024-05-08 23:23:07,659 INFO [main.py:798]
{rank 0/64} MD step = 427100 step time: 00:00:00.167132 Performance: 70.445 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:23:14,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427100 85420 157.37 -641.3 17248 -17889 -17889 -0.000781 -0.0010001 0.00057146 7.6674e+05 2024-05-08 23:23:30,085 INFO [main.py:798]
{rank 0/64} MD step = 427200 step time: 00:00:00.157688 Performance: 70.446 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:23:35,697 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427200 85440 161.54 -145.61 17705 -17851 -17851 -0.00091434 -0.0007048 0.00064766 7.6694e+05 2024-05-08 23:23:51,900 INFO [main.py:798]
{rank 0/64} MD step = 427300 step time: 00:00:00.156658 Performance: 70.448 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:24:02,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427300 85460 159.88 -32.311 17523 -17555 -17555 -0.00063813 -0.00062861 0.00043812 7.6713e+05 2024-05-08 23:24:18,396 INFO [main.py:798]
{rank 0/64} MD step = 427400 step time: 00:00:00.162521 Performance: 70.447 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:24:24,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427400 85480 160.65 -241.71 17608 -17849 -17849 -0.0006667 -0.0006667 0.00051431 7.673e+05 2024-05-08 23:24:40,371 INFO [main.py:798]
{rank 0/64} MD step = 427500 step time: 00:00:00.155513 Performance: 70.448 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:24:49,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427500 85500 160.01 -358.14 17537 -17895 -17895 -0.00080005 -0.00057146 0.0007429 7.6747e+05 2024-05-08 23:25:05,488 INFO [main.py:798]
{rank 0/64} MD step = 427600 step time: 00:00:00.160312 Performance: 70.448 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:25:11,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427600 85520 158.15 -518.4 17333 -17851 -17851 -0.00048574 -0.00026668 0.00051431 7.6763e+05 2024-05-08 23:25:27,566 INFO [main.py:798]
{rank 0/64} MD step = 427700 step time: 00:00:00.153717 Performance: 70.450 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:25:42,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427700 85540 161.56 -8.1466 17708 -17716 -17716 -0.00053336 -0.00060956 0.0003905 7.6781e+05 2024-05-08 23:25:58,952 INFO [main.py:798]
{rank 0/64} MD step = 427800 step time: 00:00:00.152356 Performance: 70.445 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:26:05,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427800 85560 158.93 -303.74 17418 -17722 -17722 -0.00063813 -0.00057146 0.00076195 7.6802e+05 2024-05-08 23:26:21,886 INFO [main.py:798]
{rank 0/64} MD step = 427900 step time: 00:00:00.164581 Performance: 70.446 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:26:29,675 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427900 85580 159.81 -270 17516 -17786 -17786 -0.00087624 -0.00049527 0.00053336 7.6818e+05 2024-05-08 23:26:45,253 INFO [main.py:798]
{rank 0/64} MD step = 428000 step time: 00:00:00.158734 Performance: 70.447 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:26:51,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428000 85600 160.85 -102.81 17629 -17732 -17732 -0.00051431 -0.00053336 0.00068575 7.6837e+05 2024-05-08 23:27:07,375 INFO [main.py:798]
{rank 0/64} MD step = 428100 step time: 00:00:00.161098 Performance: 70.449 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:27:14,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428100 85620 161.62 62.457 17714 -17651 -17651 -0.00081909 -0.00055241 0.00024763 7.6853e+05 2024-05-08 23:27:29,495 INFO [main.py:798]
{rank 0/64} MD step = 428200 step time: 00:00:00.155001 Performance: 70.450 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:27:38,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428200 85640 160.25 -72.412 17563 -17636 -17636 -0.00053336 -0.00043812 0.00047622 7.6869e+05 2024-05-08 23:27:54,563 INFO [main.py:798]
{rank 0/64} MD step = 428300 step time: 00:00:00.161267 Performance: 70.450 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:28:00,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428300 85660 160.15 -176.41 17553 -17730 -17730 -0.00059051 -0.00060956 0.00059051 7.6887e+05 2024-05-08 23:28:16,460 INFO [main.py:798]
{rank 0/64} MD step = 428400 step time: 00:00:00.153792 Performance: 70.452 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:28:22,421 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428400 85680 157.68 -508.04 17282 -17790 -17790 -0.00060956 -0.00080957 0.00090958 7.691e+05 2024-05-08 23:28:37,408 INFO [main.py:798]
{rank 0/64} MD step = 428500 step time: 00:00:00.156360 Performance: 70.454 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:28:46,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428500 85700 157.2 -670.52 17230 -17900 -17900 -0.00049527 -0.00049527 0.00099053 7.6922e+05 2024-05-08 23:29:01,476 INFO [main.py:798]
{rank 0/64} MD step = 428600 step time: 00:00:00.145767 Performance: 70.454 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:29:09,341 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428600 85720 161.01 41.524 17646 -17605 -17605 -0.00040002 -0.00053336 0.00067623 7.6939e+05 2024-05-08 23:29:25,419 INFO [main.py:798]
{rank 0/64} MD step = 428700 step time: 00:00:00.152325 Performance: 70.455 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:29:31,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428700 85740 159.46 -245.01 17477 -17722 -17722 -0.00091434 -0.00068575 0.00087624 7.6958e+05 2024-05-08 23:29:47,750 INFO [main.py:798]
{rank 0/64} MD step = 428800 step time: 00:00:00.155936 Performance: 70.456 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:29:54,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428800 85760 158.95 -331.91 17421 -17753 -17753 -0.00068575 -0.0007429 0.0003143 7.6976e+05 2024-05-08 23:30:11,197 INFO [main.py:798]
{rank 0/64} MD step = 428900 step time: 00:00:00.156463 Performance: 70.457 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:30:16,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428900 85780 158.86 -80.881 17411 -17492 -17492 -0.00065718 -0.00049527 0.00049527 7.6993e+05 2024-05-08 23:30:32,458 INFO [main.py:798]
{rank 0/64} MD step = 429000 step time: 00:00:00.153812 Performance: 70.459 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:30:37,985 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429000 85800 161.26 41.97 17675 -17633 -17633 -0.00041907 -0.00038097 0.00068575 7.7013e+05 2024-05-08 23:30:54,242 INFO [main.py:798]
{rank 0/64} MD step = 429100 step time: 00:00:00.154421 Performance: 70.461 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:31:00,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429100 85820 162.39 145.88 17798 -17652 -17652 -0.00057146 -0.000781 0.00068575 7.7028e+05 2024-05-08 23:31:16,662 INFO [main.py:798]
{rank 0/64} MD step = 429200 step time: 00:00:00.153184 Performance: 70.462 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:31:23,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429200 85840 158.25 -378.97 17344 -17723 -17723 -0.00057146 -0.00030478 0.00057146 7.7048e+05 2024-05-08 23:31:41,623 INFO [main.py:798]
{rank 0/64} MD step = 429300 step time: 00:00:00.145946 Performance: 70.462 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:31:53,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429300 85860 161.89 -98.135 17743 -17841 -17841 -0.00072385 -0.00041907 0.00060003 7.7062e+05 2024-05-08 23:32:08,777 INFO [main.py:798]
{rank 0/64} MD step = 429400 step time: 00:00:00.158138 Performance: 70.460 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:32:15,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429400 85880 160.34 -416.79 17574 -17991 -17991 -0.00061908 -0.00071433 0.0006667 7.7076e+05 2024-05-08 23:32:31,375 INFO [main.py:798]
{rank 0/64} MD step = 429500 step time: 00:00:00.160712 Performance: 70.462 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:32:39,520 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429500 85900 161.09 53.98 17656 -17602 -17602 -0.00038097 -0.00053336 0.00083814 7.7094e+05 2024-05-08 23:32:54,706 INFO [main.py:798]
{rank 0/64} MD step = 429600 step time: 00:00:00.150797 Performance: 70.462 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:33:30,965 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429600 85920 160.54 -132.43 17595 -17728 -17728 -0.00038097 -0.000781 0.00080005 7.7115e+05 2024-05-08 23:33:47,378 INFO [main.py:798]
{rank 0/64} MD step = 429700 step time: 00:00:00.161697 Performance: 70.444 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:33:54,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429700 85940 157.62 -492.05 17275 -17767 -17767 -0.00060956 -0.00062861 0.00061432 7.7136e+05 2024-05-08 23:34:09,934 INFO [main.py:798]
{rank 0/64} MD step = 429800 step time: 00:00:00.161709 Performance: 70.445 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:34:16,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429800 85960 157.52 -375.35 17264 -17640 -17640 -0.00026668 -0.00057146 0.00068575 7.7157e+05 2024-05-08 23:34:31,863 INFO [main.py:798]
{rank 0/64} MD step = 429900 step time: 00:00:00.145264 Performance: 70.447 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:34:44,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 429900 85980 159.51 -160.28 17483 -17643 -17643 -0.00033335 -0.00085719 0.00045717 7.7182e+05 2024-05-08 23:35:01,391 INFO [main.py:798]
{rank 0/64} MD step = 430000 step time: 00:00:00.150374 Performance: 70.443 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:35:11,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430000 86000 160.34 -57.263 17573 -17631 -17631 -0.00083814 -0.00064766 0.00059051 7.7198e+05 2024-05-08 23:35:27,690 INFO [main.py:798]
{rank 0/64} MD step = 430100 step time: 00:00:00.142631 Performance: 70.442 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:35:34,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430100 86020 159.33 -255.84 17463 -17718 -17718 -0.00076195 -0.00068575 0.00049527 7.7222e+05 2024-05-08 23:35:51,765 INFO [main.py:798]
{rank 0/64} MD step = 430200 step time: 00:00:00.157486 Performance: 70.442 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:35:57,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430200 86040 161.63 35.983 17715 -17679 -17679 -0.00041907 -0.00060956 0.00045717 7.7241e+05 2024-05-08 23:36:15,885 INFO [main.py:798]
{rank 0/64} MD step = 430300 step time: 00:00:00.162202 Performance: 70.443 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:36:24,172 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430300 86060 162.21 -72.292 17779 -17851 -17851 -0.00069528 -0.00043812 0.00041907 7.7259e+05 2024-05-08 23:36:40,526 INFO [main.py:798]
{rank 0/64} MD step = 430400 step time: 00:00:00.152803 Performance: 70.443 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:36:47,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430400 86080 161.43 38.711 17693 -17654 -17654 -0.00060956 -0.00052384 0.00030954 7.7284e+05 2024-05-08 23:37:04,798 INFO [main.py:798]
{rank 0/64} MD step = 430500 step time: 00:00:00.154231 Performance: 70.443 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:37:11,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430500 86100 159.01 -133.15 17428 -17561 -17561 -0.00057146 -0.00083814 0.00041907 7.73e+05 2024-05-08 23:37:28,025 INFO [main.py:798]
{rank 0/64} MD step = 430600 step time: 00:00:00.142091 Performance: 70.444 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:37:33,580 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430600 86120 159.61 -205.21 17494 -17699 -17699 -0.00095243 -0.00068575 0.00085719 7.7312e+05 2024-05-08 23:37:50,224 INFO [main.py:798]
{rank 0/64} MD step = 430700 step time: 00:00:00.157629 Performance: 70.445 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:37:55,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430700 86140 158.6 -382.85 17382 -17765 -17765 -0.00034288 -0.00085719 0.00034288 7.7326e+05 2024-05-08 23:38:11,854 INFO [main.py:798]
{rank 0/64} MD step = 430800 step time: 00:00:00.161385 Performance: 70.447 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:38:21,119 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430800 86160 159.26 -119.66 17455 -17574 -17574 -0.0010096 -0.0007048 0.00017144 7.7348e+05 2024-05-08 23:38:37,650 INFO [main.py:798]
{rank 0/64} MD step = 430900 step time: 00:00:00.148322 Performance: 70.446 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:38:54,966 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 430900 86180 160.25 -282.74 17564 -17847 -17847 -0.00028573 -0.00085719 0.00045717 7.7364e+05 2024-05-08 23:39:10,263 INFO [main.py:798]
{rank 0/64} MD step = 431000 step time: 00:00:00.158941 Performance: 70.441 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:39:16,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431000 86200 161.82 6.1193 17736 -17730 -17730 -0.00076195 -0.00076195 0.00060956 7.7382e+05 2024-05-08 23:39:33,591 INFO [main.py:798]
{rank 0/64} MD step = 431100 step time: 00:00:00.162645 Performance: 70.442 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-08 23:39:40,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431100 86220 161.43 -6.936 17692 -17699 -17699 -0.00060956 -0.000781 0.00087624 7.74e+05 2024-05-08 23:39:56,574 INFO [main.py:798]
{rank 0/64} MD step = 431200 step time: 00:00:00.154895 Performance: 70.443 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:40:03,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431200 86240 159.15 -273.82 17443 -17717 -17717 -0.0010477 -0.00083814 0.00047622 7.742e+05 2024-05-08 23:40:19,605 INFO [main.py:798]
{rank 0/64} MD step = 431300 step time: 00:00:00.160019 Performance: 70.444 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:40:25,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431300 86260 161.51 -66.473 17702 -17768 -17768 -0.00060956 -0.00080005 0.00053336 7.7439e+05 2024-05-08 23:40:41,080 INFO [main.py:798]
{rank 0/64} MD step = 431400 step time: 00:00:00.149340 Performance: 70.446 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:40:49,883 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431400 86280 163.98 314.59 17973 -17658 -17658 -0.00072385 -0.00062861 0.00041907 7.7459e+05 2024-05-08 23:41:06,082 INFO [main.py:798]
{rank 0/64} MD step = 431500 step time: 00:00:00.152230 Performance: 70.445 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:41:11,791 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431500 86300 159.47 -293.14 17478 -17771 -17771 -0.00072385 -0.00072385 0.0011048 7.7475e+05 2024-05-08 23:41:28,885 INFO [main.py:798]
{rank 0/64} MD step = 431600 step time: 00:00:00.162686 Performance: 70.447 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:41:33,949 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431600 86320 162.72 170.47 17834 -17664 -17664 -0.00043812 -0.00080005 0.00041907 7.7497e+05 2024-05-08 23:41:51,521 INFO [main.py:798]
{rank 0/64} MD step = 431700 step time: 00:00:00.162420 Performance: 70.448 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:41:57,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431700 86340 158.86 -311.63 17411 -17723 -17723 -0.00072385 -0.00022858 0.00071433 7.7514e+05 2024-05-08 23:42:13,774 INFO [main.py:798]
{rank 0/64} MD step = 431800 step time: 00:00:00.156451 Performance: 70.449 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:42:19,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431800 86360 159.38 -459.93 17468 -17928 -17928 -0.00054289 -0.00041907 0.0007429 7.753e+05 2024-05-08 23:42:36,299 INFO [main.py:798]
{rank 0/64} MD step = 431900 step time: 00:00:00.187085 Performance: 70.451 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:42:42,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431900 86380 158.65 -384.01 17388 -17772 -17772 -0.00085719 -0.00087624 0.00032383 7.7551e+05 2024-05-08 23:42:58,278 INFO [main.py:798]
{rank 0/64} MD step = 432000 step time: 00:00:00.164744 Performance: 70.452 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:43:03,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432000 86400 161.62 164.3 17714 -17550 -17550 -0.00080005 -0.00053336 0.00068575 7.7574e+05 2024-05-08 23:43:20,164 INFO [main.py:798]
{rank 0/64} MD step = 432100 step time: 00:00:00.159880 Performance: 70.454 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:43:25,151 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432100 86420 160.19 -289.93 17557 -17847 -17847 -0.00071433 -0.00080005 0.00054289 7.7587e+05 2024-05-08 23:43:41,151 INFO [main.py:798]
{rank 0/64} MD step = 432200 step time: 00:00:00.156484 Performance: 70.456 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:43:46,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432200 86440 161.3 85.775 17678 -17593 -17593 -0.00047622 -0.00089529 0.00076195 7.7603e+05 2024-05-08 23:44:02,657 INFO [main.py:798]
{rank 0/64} MD step = 432300 step time: 00:00:00.167864 Performance: 70.458 ns/day 0.341 hours/ns 4.077 steps/s 2024-05-08 23:44:09,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432300 86460 160.55 -54.944 17596 -17651 -17651 -0.00052384 -0.00057146 0.00083814 7.7622e+05 2024-05-08 23:44:25,561 INFO [main.py:798]
{rank 0/64} MD step = 432400 step time: 00:00:00.160615 Performance: 70.460 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:44:31,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432400 86480 161.64 25.419 17716 -17690 -17690 -0.00064766 -0.00072385 0.00091434 7.7641e+05 2024-05-08 23:44:47,974 INFO [main.py:798]
{rank 0/64} MD step = 432500 step time: 00:00:00.156284 Performance: 70.461 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:44:54,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432500 86500 157.99 -509.62 17316 -17825 -17825 -0.00085719 -0.0007048 0.00087624 7.7657e+05 2024-05-08 23:45:10,484 INFO [main.py:798]
{rank 0/64} MD step = 432600 step time: 00:00:00.157532 Performance: 70.462 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:45:21,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432600 86520 160.07 -117.63 17543 -17661 -17661 -0.00072385 -0.00093339 0.00080005 7.7678e+05 2024-05-08 23:45:37,520 INFO [main.py:798]
{rank 0/64} MD step = 432700 step time: 00:00:00.154260 Performance: 70.461 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:45:45,257 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432700 86540 159.48 -316.96 17480 -17797 -17797 -0.00062861 -0.00076195 0.00049527 7.7694e+05 2024-05-08 23:46:01,386 INFO [main.py:798]
{rank 0/64} MD step = 432800 step time: 00:00:00.157910 Performance: 70.461 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:46:10,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432800 86560 161.14 64.44 17662 -17597 -17597 -0.00055241 -0.0006667 0.00053336 7.7718e+05 2024-05-08 23:46:26,445 INFO [main.py:798]
{rank 0/64} MD step = 432900 step time: 00:00:00.165394 Performance: 70.461 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:46:33,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432900 86580 161.44 199.83 17694 -17494 -17494 -0.00064766 -0.0006667 0.00051431 7.774e+05 2024-05-08 23:46:49,310 INFO [main.py:798]
{rank 0/64} MD step = 433000 step time: 00:00:00.156497 Performance: 70.462 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:46:56,102 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433000 86600 160.72 -0.77093 17615 -17616 -17616 -0.00085719 -0.00041907 0.00080005 7.776e+05 2024-05-08 23:47:11,645 INFO [main.py:798]
{rank 0/64} MD step = 433100 step time: 00:00:00.143905 Performance: 70.463 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:47:17,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433100 86620 161.84 77.899 17737 -17659 -17659 -0.00030478 -0.00053336 0.00043812 7.7776e+05 2024-05-08 23:47:33,096 INFO [main.py:798]
{rank 0/64} MD step = 433200 step time: 00:00:00.154121 Performance: 70.465 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:47:40,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433200 86640 160.36 -130.09 17576 -17706 -17706 -0.00072385 -0.00064766 0.00083814 7.7787e+05 2024-05-08 23:47:56,120 INFO [main.py:798]
{rank 0/64} MD step = 433300 step time: 00:00:00.149893 Performance: 70.466 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:48:03,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433300 86660 162.01 129.66 17757 -17627 -17627 -0.00089529 -0.00091434 0.00072385 7.7805e+05 2024-05-08 23:48:19,225 INFO [main.py:798]
{rank 0/64} MD step = 433400 step time: 00:00:00.151215 Performance: 70.467 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:48:25,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433400 86680 158.26 -427.91 17345 -17773 -17773 -0.00059051 -0.00028573 0.00034288 7.7822e+05 2024-05-08 23:48:41,816 INFO [main.py:798]
{rank 0/64} MD step = 433500 step time: 00:00:00.143248 Performance: 70.469 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:48:49,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433500 86700 160.33 -70.158 17572 -17642 -17642 -0.00013334 -0.0006667 0.00064766 7.7844e+05 2024-05-08 23:49:06,132 INFO [main.py:798]
{rank 0/64} MD step = 433600 step time: 00:00:00.146732 Performance: 70.469 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:49:12,637 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433600 86720 159.65 -273.56 17497 -17771 -17771 -0.00049527 -0.00093339 0.00033335 7.7862e+05 2024-05-08 23:49:28,883 INFO [main.py:798]
{rank 0/64} MD step = 433700 step time: 00:00:00.155847 Performance: 70.470 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:49:35,279 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433700 86740 161.8 -141.63 17733 -17875 -17875 -0.00038097 -0.0009191 0.00060956 7.7873e+05 2024-05-08 23:49:51,723 INFO [main.py:798]
{rank 0/64} MD step = 433800 step time: 00:00:00.159248 Performance: 70.471 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:49:56,931 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433800 86760 160.28 95.297 17567 -17471 -17471 -0.00041907 -0.00083814 0.00049527 7.7898e+05 2024-05-08 23:50:13,242 INFO [main.py:798]
{rank 0/64} MD step = 433900 step time: 00:00:00.157667 Performance: 70.473 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:50:19,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433900 86780 159.94 -294.47 17529 -17824 -17824 -0.00049527 -0.00081909 0.00057146 7.7915e+05 2024-05-08 23:50:34,545 INFO [main.py:798]
{rank 0/64} MD step = 434000 step time: 00:00:00.144107 Performance: 70.475 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:50:41,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434000 86800 160.48 -249.73 17588 -17838 -17838 -0.00051431 -0.00038097 0.00076195 7.7934e+05 2024-05-08 23:50:57,381 INFO [main.py:798]
{rank 0/64} MD step = 434100 step time: 00:00:00.159213 Performance: 70.476 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:51:04,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434100 86820 163.77 268.43 17950 -17681 -17681 -0.00083814 -0.00060956 0.0007048 7.7953e+05 2024-05-08 23:51:22,576 INFO [main.py:798]
{rank 0/64} MD step = 434200 step time: 00:00:00.156612 Performance: 70.476 ns/day 0.341 hours/ns 4.078 steps/s 2024-05-08 23:51:28,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434200 86840 160.79 -156.82 17622 -17779 -17779 -0.00045717 -0.00052384 0.00069528 7.7967e+05 2024-05-08 23:51:44,984 INFO [main.py:798]
{rank 0/64} MD step = 434300 step time: 00:00:00.147415 Performance: 70.477 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-08 23:51:53,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434300 86860 158.3 -451.12 17350 -17801 -17801 -0.00082862 -0.00062861 0.00076195 7.7986e+05 2024-05-08 23:52:09,798 INFO [main.py:798]
{rank 0/64} MD step = 434400 step time: 00:00:00.144612 Performance: 70.477 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-08 23:52:17,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434400 86880 159.46 -342.68 17477 -17819 -17819 -0.00080005 -0.00038097 0.00041907 7.8002e+05 2024-05-08 23:52:33,381 INFO [main.py:798]
{rank 0/64} MD step = 434500 step time: 00:00:00.152746 Performance: 70.478 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-08 23:52:40,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434500 86900 157.78 -464.26 17293 -17758 -17758 -0.00071433 -0.00081909 0.00060956 7.8026e+05 2024-05-08 23:52:56,874 INFO [main.py:798]
{rank 0/64} MD step = 434600 step time: 00:00:00.156311 Performance: 70.478 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-08 23:53:02,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434600 86920 160.47 -154.94 17588 -17743 -17743 -0.00053336 -0.00060956 0.00068575 7.8045e+05 2024-05-08 23:53:18,833 INFO [main.py:798]
{rank 0/64} MD step = 434700 step time: 00:00:00.157110 Performance: 70.480 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-08 23:53:25,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434700 86940 157.88 -285.35 17304 -17589 -17589 -0.00076195 -0.00045717 0.00053336 7.806e+05 2024-05-08 23:53:41,770 INFO [main.py:798]
{rank 0/64} MD step = 434800 step time: 00:00:00.164847 Performance: 70.481 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-08 23:53:48,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434800 86960 159.04 -180.69 17431 -17611 -17611 -0.00032383 -0.00050003 0.00041907 7.8079e+05 2024-05-08 23:54:04,747 INFO [main.py:798]
{rank 0/64} MD step = 434900 step time: 00:00:00.157703 Performance: 70.482 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-08 23:54:11,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434900 86980 157.92 -595.02 17308 -17903 -17903 -0.00038097 -0.00076195 0.00060956 7.8092e+05 2024-05-08 23:54:27,599 INFO [main.py:798]
{rank 0/64} MD step = 435000 step time: 00:00:00.155984 Performance: 70.483 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-08 23:54:33,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435000 87000 158.87 -202.7 17412 -17615 -17615 -0.00040955 -0.00064766 0.00049527 7.8113e+05 2024-05-08 23:54:50,304 INFO [main.py:798]
{rank 0/64} MD step = 435100 step time: 00:00:00.155103 Performance: 70.484 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-08 23:54:59,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435100 87020 162.02 126.1 17758 -17632 -17632 -0.00068575 -0.001162 0.00087624 7.8129e+05 2024-05-08 23:55:15,090 INFO [main.py:798]
{rank 0/64} MD step = 435200 step time: 00:00:00.156388 Performance: 70.484 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-08 23:55:20,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435200 87040 159.84 -31.635 17519 -17550 -17550 -0.00041907 -0.00051431 0.00068575 7.8146e+05 2024-05-08 23:55:36,662 INFO [main.py:798]
{rank 0/64} MD step = 435300 step time: 00:00:00.155544 Performance: 70.486 ns/day 0.340 hours/ns 4.079 steps/s 2024-05-08 23:55:43,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435300 87060 159.76 -243.83 17509 -17753 -17753 -0.0006667 -0.00068575 0.000781 7.8161e+05 2024-05-08 23:56:01,830 INFO [main.py:798]
{rank 0/64} MD step = 435400 step time: 00:00:00.166450 Performance: 70.486 ns/day 0.340 hours/ns 4.079 steps/s 2024-05-08 23:56:11,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435400 87080 161.51 -60.766 17702 -17762 -17762 -0.00049527 -0.00027144 0.00072385 7.8181e+05 2024-05-08 23:56:27,880 INFO [main.py:798]
{rank 0/64} MD step = 435500 step time: 00:00:00.160152 Performance: 70.485 ns/day 0.340 hours/ns 4.079 steps/s 2024-05-08 23:56:35,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435500 87100 161.09 163.38 17656 -17492 -17492 -0.00062861 -0.00030478 0.00072385 7.8199e+05 2024-05-08 23:56:51,942 INFO [main.py:798]
{rank 0/64} MD step = 435600 step time: 00:00:00.160436 Performance: 70.485 ns/day 0.340 hours/ns 4.079 steps/s 2024-05-08 23:56:58,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435600 87120 159.86 -85.399 17520 -17606 -17606 -0.00085719 -0.00053336 0.00080005 7.821e+05 2024-05-08 23:57:13,937 INFO [main.py:798]
{rank 0/64} MD step = 435700 step time: 00:00:00.162647 Performance: 70.487 ns/day 0.340 hours/ns 4.079 steps/s 2024-05-08 23:57:20,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435700 87140 158.25 -469.06 17344 -17813 -17813 -0.00030478 -0.00034288 0.00019049 7.8231e+05 2024-05-08 23:57:36,321 INFO [main.py:798]
{rank 0/64} MD step = 435800 step time: 00:00:00.202210 Performance: 70.488 ns/day 0.340 hours/ns 4.079 steps/s 2024-05-08 23:57:42,006 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435800 87160 160.37 -40.756 17577 -17618 -17618 -0.00068575 -0.00062384 0.00087624 7.8252e+05 2024-05-08 23:57:58,069 INFO [main.py:798]
{rank 0/64} MD step = 435900 step time: 00:00:00.162092 Performance: 70.490 ns/day 0.340 hours/ns 4.079 steps/s 2024-05-08 23:58:02,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435900 87180 159.11 -22.838 17439 -17462 -17462 -0.00049527 -0.00068575 0.00090481 7.8275e+05 2024-05-08 23:58:18,593 INFO [main.py:798]
{rank 0/64} MD step = 436000 step time: 00:00:00.160003 Performance: 70.492 ns/day 0.340 hours/ns 4.079 steps/s 2024-05-08 23:58:23,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436000 87200 160.25 48.793 17563 -17514 -17514 -0.00053336 -0.00057146 0.0007048 7.829e+05 2024-05-08 23:58:39,900 INFO [main.py:798]
{rank 0/64} MD step = 436100 step time: 00:00:00.162185 Performance: 70.495 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-08 23:58:45,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436100 87220 161.15 31.857 17662 -17630 -17630 -0.00057146 -0.00045717 0.00083814 7.8306e+05 2024-05-08 23:59:01,401 INFO [main.py:798]
{rank 0/64} MD step = 436200 step time: 00:00:00.157959 Performance: 70.497 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-08 23:59:07,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436200 87240 162.22 186.7 17780 -17593 -17593 -0.00072385 -0.00060956 0.00064766 7.8326e+05 2024-05-08 23:59:23,871 INFO [main.py:798]
{rank 0/64} MD step = 436300 step time: 00:00:00.159209 Performance: 70.498 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-08 23:59:29,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436300 87260 162.5 372.82 17810 -17437 -17437 -0.00072385 -0.00089529 0.00058099 7.8346e+05 2024-05-08 23:59:45,465 INFO [main.py:798]
{rank 0/64} MD step = 436400 step time: 00:00:00.161023 Performance: 70.500 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-08 23:59:51,440 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436400 87280 164.16 300.65 17992 -17691 -17691 -0.00083814 -0.00038097 0.0003905 7.8363e+05 2024-05-09 00:00:07,411 INFO [main.py:798]
{rank 0/64} MD step = 436500 step time: 00:00:00.162836 Performance: 70.501 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:00:14,236 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436500 87300 158.86 -274.61 17411 -17686 -17686 -0.00060956 -0.00043812 0.00033335 7.8379e+05 2024-05-09 00:00:29,057 INFO [main.py:798]
{rank 0/64} MD step = 436600 step time: 00:00:00.151420 Performance: 70.503 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:00:34,811 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436600 87320 160.98 -11.399 17644 -17655 -17655 -0.00085719 -0.00022858 0.00087624 7.8399e+05 2024-05-09 00:00:51,210 INFO [main.py:798]
{rank 0/64} MD step = 436700 step time: 00:00:00.161888 Performance: 70.505 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:00:57,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436700 87340 161.14 -80.406 17661 -17742 -17742 -0.00088576 -0.00048574 0.00054289 7.8413e+05 2024-05-09 00:01:13,555 INFO [main.py:798]
{rank 0/64} MD step = 436800 step time: 00:00:00.164567 Performance: 70.506 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:01:19,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436800 87360 160.82 -17.38 17626 -17643 -17643 -0.00057146 -0.00064766 0.00083814 7.8434e+05 2024-05-09 00:01:37,036 INFO [main.py:798]
{rank 0/64} MD step = 436900 step time: 00:00:00.159088 Performance: 70.507 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:01:48,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436900 87380 160.91 28.811 17636 -17607 -17607 -0.00060956 -0.00049527 0.00045717 7.8451e+05 2024-05-09 00:02:05,146 INFO [main.py:798]
{rank 0/64} MD step = 437000 step time: 00:00:00.166377 Performance: 70.505 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:02:15,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437000 87400 161.26 -177.01 17674 -17851 -17851 -0.00076195 -0.0010667 0.00057146 7.8466e+05 2024-05-09 00:02:32,121 INFO [main.py:798]
{rank 0/64} MD step = 437100 step time: 00:00:00.160007 Performance: 70.503 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:02:38,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437100 87420 159.61 -60.07 17494 -17554 -17554 -0.00022858 -0.00053336 0.00087624 7.8489e+05 2024-05-09 00:02:54,598 INFO [main.py:798]
{rank 0/64} MD step = 437200 step time: 00:00:00.157681 Performance: 70.504 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:03:01,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437200 87440 158.34 -478.14 17355 -17833 -17833 -0.00091434 -0.00055717 0.00099053 7.851e+05 2024-05-09 00:03:17,540 INFO [main.py:798]
{rank 0/64} MD step = 437300 step time: 00:00:00.153879 Performance: 70.505 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:03:23,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437300 87460 159.89 -196.16 17524 -17720 -17720 -0.00051431 -0.00087624 0.0007048 7.8526e+05 2024-05-09 00:03:39,631 INFO [main.py:798]
{rank 0/64} MD step = 437400 step time: 00:00:00.150675 Performance: 70.507 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:03:45,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437400 87480 159.52 -393.12 17483 -17877 -17877 -0.00083814 -0.00051431 0.00068575 7.8545e+05 2024-05-09 00:04:01,856 INFO [main.py:798]
{rank 0/64} MD step = 437500 step time: 00:00:00.151983 Performance: 70.508 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:04:07,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437500 87500 162.26 -42.51 17784 -17826 -17826 -0.00059051 -0.00049527 0.00089529 7.8561e+05 2024-05-09 00:04:23,794 INFO [main.py:798]
{rank 0/64} MD step = 437600 step time: 00:00:00.157508 Performance: 70.510 ns/day 0.340 hours/ns 4.080 steps/s 2024-05-09 00:04:29,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437600 87520 160.12 -140.49 17549 -17689 -17689 -0.00053336 -0.00041907 0.00059051 7.8585e+05 2024-05-09 00:04:44,984 INFO [main.py:798]
{rank 0/64} MD step = 437700 step time: 00:00:00.142800 Performance: 70.512 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:04:50,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437700 87540 160.13 -217.7 17550 -17768 -17768 -0.0007429 -0.00036193 0.00053336 7.8604e+05 2024-05-09 00:05:07,086 INFO [main.py:798]
{rank 0/64} MD step = 437800 step time: 00:00:00.142161 Performance: 70.514 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:05:13,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437800 87560 161.4 -100.32 17689 -17790 -17790 -0.00091434 -0.00045717 0.00068575 7.8618e+05 2024-05-09 00:05:29,652 INFO [main.py:798]
{rank 0/64} MD step = 437900 step time: 00:00:00.143420 Performance: 70.515 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:05:36,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437900 87580 159.1 -209.87 17437 -17647 -17647 -0.0006667 -0.00053336 0.00059051 7.8642e+05 2024-05-09 00:05:52,517 INFO [main.py:798]
{rank 0/64} MD step = 438000 step time: 00:00:00.150740 Performance: 70.516 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:05:58,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438000 87600 158.65 -263.32 17388 -17652 -17652 -0.00048574 -0.00080957 0.00080005 7.8659e+05 2024-05-09 00:06:15,390 INFO [main.py:798]
{rank 0/64} MD step = 438100 step time: 00:00:00.142000 Performance: 70.517 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:06:20,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438100 87620 159.38 -269.6 17468 -17738 -17738 -0.00049527 -0.00043812 0.00080005 7.8682e+05 2024-05-09 00:06:37,512 INFO [main.py:798]
{rank 0/64} MD step = 438200 step time: 00:00:00.141774 Performance: 70.519 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:06:42,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438200 87640 160.22 -128.5 17560 -17689 -17689 -0.00083814 -0.00053336 0.00072385 7.87e+05 2024-05-09 00:06:59,606 INFO [main.py:798]
{rank 0/64} MD step = 438300 step time: 00:00:00.160286 Performance: 70.521 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:07:05,359 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438300 87660 162.78 120.96 17841 -17720 -17720 -0.00041907 -0.00053336 0.0006667 7.8716e+05 2024-05-09 00:07:21,475 INFO [main.py:798]
{rank 0/64} MD step = 438400 step time: 00:00:00.168515 Performance: 70.522 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:07:27,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438400 87680 159.89 -262.55 17524 -17787 -17787 -0.00068575 -0.00076195 0.00072385 7.8735e+05 2024-05-09 00:07:43,732 INFO [main.py:798]
{rank 0/64} MD step = 438500 step time: 00:00:00.163858 Performance: 70.524 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:07:53,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438500 87700 159.43 -382.57 17474 -17856 -17856 -0.00057146 -0.00038097 0.00068575 7.8752e+05 2024-05-09 00:08:09,447 INFO [main.py:798]
{rank 0/64} MD step = 438600 step time: 00:00:00.163820 Performance: 70.523 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:08:16,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438600 87720 161.11 -167.77 17658 -17826 -17826 -0.00030478 -0.00069528 0.00038097 7.8769e+05 2024-05-09 00:08:33,209 INFO [main.py:798]
{rank 0/64} MD step = 438700 step time: 00:00:00.148331 Performance: 70.523 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:08:41,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438700 87740 160.22 -166.9 17560 -17727 -17727 -0.00068575 -0.00080957 0.00060956 7.8784e+05 2024-05-09 00:08:57,664 INFO [main.py:798]
{rank 0/64} MD step = 438800 step time: 00:00:00.146618 Performance: 70.523 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:09:03,704 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438800 87760 158.74 -389.52 17398 -17787 -17787 -0.00040002 -0.0007429 0.0007929 7.8804e+05 2024-05-09 00:09:20,099 INFO [main.py:798]
{rank 0/64} MD step = 438900 step time: 00:00:00.148793 Performance: 70.525 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:09:26,625 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438900 87780 159.97 -309.08 17533 -17842 -17842 -0.0007048 -0.00069528 0.00049527 7.8824e+05 2024-05-09 00:09:43,087 INFO [main.py:798]
{rank 0/64} MD step = 439000 step time: 00:00:00.154326 Performance: 70.526 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:09:50,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439000 87800 159.39 -320.16 17469 -17789 -17789 -0.00060956 -0.00045717 0.00053336 7.884e+05 2024-05-09 00:10:06,897 INFO [main.py:798]
{rank 0/64} MD step = 439100 step time: 00:00:00.158849 Performance: 70.526 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:10:13,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439100 87820 158.8 -272.21 17405 -17677 -17677 -0.00060956 -0.00054289 0.00095243 7.8859e+05 2024-05-09 00:10:30,745 INFO [main.py:798]
{rank 0/64} MD step = 439200 step time: 00:00:00.153828 Performance: 70.527 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:10:37,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439200 87840 162.41 0.89431 17800 -17799 -17799 -0.00095243 -0.00049527 0.00072385 7.8875e+05 2024-05-09 00:10:53,773 INFO [main.py:798]
{rank 0/64} MD step = 439300 step time: 00:00:00.146884 Performance: 70.528 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:11:01,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439300 87860 159.49 -277.3 17480 -17757 -17757 -0.00081909 -0.00038097 0.00011429 7.8895e+05 2024-05-09 00:11:17,583 INFO [main.py:798]
{rank 0/64} MD step = 439400 step time: 00:00:00.143561 Performance: 70.528 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:11:27,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439400 87880 159.71 -290.08 17504 -17795 -17795 -0.00091434 -0.00041907 0.00064766 7.891e+05 2024-05-09 00:11:52,657 INFO [main.py:798]
{rank 0/64} MD step = 439500 step time: 00:00:00.164046 Performance: 70.521 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:11:58,404 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439500 87900 160.28 -185.01 17567 -17752 -17752 -0.00069528 -0.00068575 0.00051431 7.893e+05 2024-05-09 00:12:13,921 INFO [main.py:798]
{rank 0/64} MD step = 439600 step time: 00:00:00.157535 Performance: 70.523 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:12:20,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439600 87920 158.08 -589.41 17326 -17915 -17915 -0.00076195 -0.00055241 0.00056194 7.8947e+05 2024-05-09 00:12:35,663 INFO [main.py:798]
{rank 0/64} MD step = 439700 step time: 00:00:00.159805 Performance: 70.525 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:12:42,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439700 87940 160.78 191.62 17622 -17430 -17430 -0.00041907 -0.00076195 0.00072385 7.8969e+05 2024-05-09 00:12:57,942 INFO [main.py:798]
{rank 0/64} MD step = 439800 step time: 00:00:00.164938 Performance: 70.527 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:13:04,462 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439800 87960 158.14 -472.49 17333 -17805 -17805 -0.00066194 -0.00083814 0.00043812 7.8981e+05 2024-05-09 00:13:21,668 INFO [main.py:798]
{rank 0/64} MD step = 439900 step time: 00:00:00.167218 Performance: 70.527 ns/day 0.340 hours/ns 4.081 steps/s 2024-05-09 00:13:28,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 439900 87980 161.5 -20.059 17700 -17721 -17721 -0.00076195 -0.00044764 0.00090005 7.8999e+05 2024-05-09 00:13:44,103 INFO [main.py:798]
{rank 0/64} MD step = 440000 step time: 00:00:00.164894 Performance: 70.528 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:13:49,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440000 88000 160.47 -108.14 17588 -17696 -17696 -0.00081909 -0.00057146 0.00093339 7.9013e+05 2024-05-09 00:14:05,883 INFO [main.py:798]
{rank 0/64} MD step = 440100 step time: 00:00:00.163840 Performance: 70.530 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:14:15,564 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440100 88020 159.89 -129.91 17524 -17654 -17654 -0.0007429 -0.00068575 0.00087624 7.9036e+05 2024-05-09 00:14:32,008 INFO [main.py:798]
{rank 0/64} MD step = 440200 step time: 00:00:00.159041 Performance: 70.529 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:14:39,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440200 88040 162.55 -15.492 17816 -17832 -17832 -0.00034288 -0.00045717 0.00049527 7.9051e+05 2024-05-09 00:14:56,056 INFO [main.py:798]
{rank 0/64} MD step = 440300 step time: 00:00:00.160385 Performance: 70.529 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:15:01,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440300 88060 163.98 372.9 17972 -17599 -17599 -0.00064766 -0.00064766 0.00031192 7.9074e+05 2024-05-09 00:15:18,134 INFO [main.py:798]
{rank 0/64} MD step = 440400 step time: 00:00:00.159080 Performance: 70.531 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:15:23,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440400 88080 159.29 -474.06 17458 -17932 -17932 -0.00072385 -0.00053336 0.00064289 7.909e+05 2024-05-09 00:15:39,757 INFO [main.py:798]
{rank 0/64} MD step = 440500 step time: 00:00:00.154652 Performance: 70.533 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:15:45,476 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440500 88100 161 47.135 17645 -17598 -17598 -0.00071433 -0.00083814 0.00041907 7.9112e+05 2024-05-09 00:16:02,097 INFO [main.py:798]
{rank 0/64} MD step = 440600 step time: 00:00:00.156287 Performance: 70.534 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:16:07,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440600 88120 160.91 -190.21 17636 -17826 -17826 -0.00051431 -0.00088576 0.00081909 7.913e+05 2024-05-09 00:16:24,028 INFO [main.py:798]
{rank 0/64} MD step = 440700 step time: 00:00:00.158333 Performance: 70.536 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:16:30,624 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440700 88140 161.23 103.44 17671 -17568 -17568 -0.00045717 -0.0007048 0.00072385 7.9151e+05 2024-05-09 00:16:46,765 INFO [main.py:798]
{rank 0/64} MD step = 440800 step time: 00:00:00.163374 Performance: 70.537 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:16:51,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440800 88160 160.05 -265.93 17541 -17807 -17807 -0.00043812 -0.00047622 0.00040002 7.9165e+05 2024-05-09 00:17:08,472 INFO [main.py:798]
{rank 0/64} MD step = 440900 step time: 00:00:00.160063 Performance: 70.539 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:17:12,744 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440900 88180 161.14 -158.61 17662 -17820 -17820 -0.00038097 -0.00095243 0.00072385 7.9181e+05 2024-05-09 00:17:30,120 INFO [main.py:798]
{rank 0/64} MD step = 441000 step time: 00:00:00.156354 Performance: 70.541 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:17:35,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441000 88200 162.06 20.55 17762 -17741 -17741 -0.00067623 -0.0007048 0.00064766 7.92e+05 2024-05-09 00:17:51,866 INFO [main.py:798]
{rank 0/64} MD step = 441100 step time: 00:00:00.149036 Performance: 70.543 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:17:59,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441100 88220 159.55 -63.129 17487 -17550 -17550 -0.00068575 -0.00043812 0.00072385 7.922e+05 2024-05-09 00:18:15,108 INFO [main.py:798]
{rank 0/64} MD step = 441200 step time: 00:00:00.160498 Performance: 70.543 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:18:23,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441200 88240 159.4 -7.4769 17470 -17478 -17478 -0.00057146 -0.00053336 0.00072385 7.9238e+05 2024-05-09 00:18:38,949 INFO [main.py:798]
{rank 0/64} MD step = 441300 step time: 00:00:00.164012 Performance: 70.544 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:18:45,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441300 88260 161.58 -195.41 17710 -17905 -17905 -0.00022858 -0.00099053 0.00068575 7.9256e+05 2024-05-09 00:19:01,189 INFO [main.py:798]
{rank 0/64} MD step = 441400 step time: 00:00:00.163632 Performance: 70.545 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 00:19:07,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441400 88280 159.9 -230.24 17525 -17756 -17756 -0.00041907 -0.00049527 0.00081909 7.9269e+05 2024-05-09 00:19:23,643 INFO [main.py:798]
{rank 0/64} MD step = 441500 step time: 00:00:00.154982 Performance: 70.547 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:19:30,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441500 88300 159.94 -250.93 17530 -17781 -17781 -0.00028573 -0.00053336 0.0007429 7.9283e+05 2024-05-09 00:19:46,824 INFO [main.py:798]
{rank 0/64} MD step = 441600 step time: 00:00:00.162066 Performance: 70.548 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:19:52,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441600 88320 159.66 -295.32 17499 -17795 -17795 -0.00057146 -0.00080005 0.00041907 7.9301e+05 2024-05-09 00:20:08,383 INFO [main.py:798]
{rank 0/64} MD step = 441700 step time: 00:00:00.166058 Performance: 70.549 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:20:14,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441700 88340 160.11 -338.09 17548 -17886 -17886 -0.00076195 -0.00046669 0.00028573 7.9319e+05 2024-05-09 00:20:30,236 INFO [main.py:798]
{rank 0/64} MD step = 441800 step time: 00:00:00.162419 Performance: 70.551 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:20:35,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441800 88360 158.51 -456 17373 -17829 -17829 -0.00068575 -0.00093339 0.00045717 7.9343e+05 2024-05-09 00:20:51,468 INFO [main.py:798]
{rank 0/64} MD step = 441900 step time: 00:00:00.173048 Performance: 70.553 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:21:01,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441900 88380 159.4 -397.08 17470 -17867 -17867 -0.00068575 -0.00091434 0.00099053 7.9357e+05 2024-05-09 00:21:17,783 INFO [main.py:798]
{rank 0/64} MD step = 442000 step time: 00:00:00.171766 Performance: 70.552 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:21:30,067 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442000 88400 161.71 170.52 17723 -17553 -17553 -0.00044764 -0.00041907 0.00068575 7.9379e+05 2024-05-09 00:21:45,909 INFO [main.py:798]
{rank 0/64} MD step = 442100 step time: 00:00:00.152818 Performance: 70.550 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:21:51,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442100 88420 159.55 -473.19 17487 -17961 -17961 -0.00043812 -0.00044764 0.00056194 7.9399e+05 2024-05-09 00:22:08,022 INFO [main.py:798]
{rank 0/64} MD step = 442200 step time: 00:00:00.163646 Performance: 70.551 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:22:13,815 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442200 88440 160.14 -440.84 17552 -17993 -17993 -0.0006667 -0.00057146 0.00060956 7.9414e+05 2024-05-09 00:22:29,458 INFO [main.py:798]
{rank 0/64} MD step = 442300 step time: 00:00:00.166756 Performance: 70.553 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:22:36,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442300 88460 160.48 -81.356 17589 -17671 -17671 -0.00057146 -0.00068575 0.00076671 7.9438e+05 2024-05-09 00:22:51,755 INFO [main.py:798]
{rank 0/64} MD step = 442400 step time: 00:00:00.161802 Performance: 70.555 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:22:58,117 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442400 88480 160.4 -253.67 17580 -17834 -17834 -0.00068575 -0.00072385 0.00060956 7.9458e+05 2024-05-09 00:23:13,909 INFO [main.py:798]
{rank 0/64} MD step = 442500 step time: 00:00:00.161100 Performance: 70.556 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:23:21,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442500 88500 158.66 -162.86 17390 -17553 -17553 -0.00068575 -0.00076195 0.00072385 7.9476e+05 2024-05-09 00:23:37,165 INFO [main.py:798]
{rank 0/64} MD step = 442600 step time: 00:00:00.162726 Performance: 70.557 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:23:44,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442600 88520 159.46 -161.57 17477 -17639 -17639 -0.00059051 -0.00051431 3.8097e-05 7.9499e+05 2024-05-09 00:24:00,571 INFO [main.py:798]
{rank 0/64} MD step = 442700 step time: 00:00:00.163322 Performance: 70.558 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:24:07,136 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442700 88540 159.35 -285.8 17465 -17751 -17751 -0.00053336 -0.00093339 0.00060003 7.9515e+05 2024-05-09 00:24:22,899 INFO [main.py:798]
{rank 0/64} MD step = 442800 step time: 00:00:00.170830 Performance: 70.559 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:24:28,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442800 88560 159.62 -162.31 17495 -17657 -17657 -0.00055241 -0.00076195 0.00076195 7.9537e+05 2024-05-09 00:24:44,930 INFO [main.py:798]
{rank 0/64} MD step = 442900 step time: 00:00:00.162822 Performance: 70.561 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:24:51,347 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442900 88580 159.59 -363.85 17491 -17855 -17855 -0.00043812 -0.00083814 0.00043812 7.9558e+05 2024-05-09 00:25:07,072 INFO [main.py:798]
{rank 0/64} MD step = 443000 step time: 00:00:00.163634 Performance: 70.562 ns/day 0.340 hours/ns 4.083 steps/s 2024-05-09 00:25:12,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443000 88600 159.85 -263.31 17519 -17783 -17783 -0.00064766 -0.00081909 0.00081909 7.9577e+05 2024-05-09 00:25:28,476 INFO [main.py:798]
{rank 0/64} MD step = 443100 step time: 00:00:00.166661 Performance: 70.564 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:25:34,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443100 88620 160.15 -262.77 17553 -17816 -17816 -0.00060956 -0.00055241 0.00064766 7.9595e+05 2024-05-09 00:25:49,508 INFO [main.py:798]
{rank 0/64} MD step = 443200 step time: 00:00:00.166624 Performance: 70.566 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:25:54,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443200 88640 162.44 170.8 17804 -17633 -17633 -0.00047622 -0.00053336 0.00064289 7.9614e+05 2024-05-09 00:26:10,111 INFO [main.py:798]
{rank 0/64} MD step = 443300 step time: 00:00:00.159059 Performance: 70.569 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:26:15,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443300 88660 161.52 168.89 17703 -17534 -17534 -0.00091434 -0.0007048 0.00095243 7.9637e+05 2024-05-09 00:26:31,966 INFO [main.py:798]
{rank 0/64} MD step = 443400 step time: 00:00:00.161771 Performance: 70.571 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:26:37,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443400 88680 161.52 98.549 17702 -17604 -17604 -0.00055241 -0.0010096 0.00060956 7.9656e+05 2024-05-09 00:26:58,945 INFO [main.py:798]
{rank 0/64} MD step = 443500 step time: 00:00:00.167119 Performance: 70.569 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:27:05,573 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443500 88700 160.35 -30.163 17574 -17604 -17604 -0.00028573 -0.00053336 0.00022858 7.9675e+05 2024-05-09 00:27:21,568 INFO [main.py:798]
{rank 0/64} MD step = 443600 step time: 00:00:00.166256 Performance: 70.570 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:27:26,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443600 88720 159.92 -164.04 17527 -17692 -17692 -0.00053336 -0.00028573 0.00048574 7.9691e+05 2024-05-09 00:27:42,991 INFO [main.py:798]
{rank 0/64} MD step = 443700 step time: 00:00:00.169349 Performance: 70.572 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:27:48,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443700 88740 160.38 -53.102 17578 -17631 -17631 -0.00038097 -0.0007429 0.00049527 7.9709e+05 2024-05-09 00:28:04,561 INFO [main.py:798]
{rank 0/64} MD step = 443800 step time: 00:00:00.163154 Performance: 70.574 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:28:13,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443800 88760 158.86 -64.974 17411 -17476 -17476 -0.00047622 -0.00041907 0.00038097 7.9725e+05 2024-05-09 00:28:29,102 INFO [main.py:798]
{rank 0/64} MD step = 443900 step time: 00:00:00.162803 Performance: 70.574 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:28:36,312 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443900 88780 159.66 -370.23 17499 -17869 -17869 -0.00085719 -0.0007048 0.00023811 7.9742e+05 2024-05-09 00:28:52,442 INFO [main.py:798]
{rank 0/64} MD step = 444000 step time: 00:00:00.162920 Performance: 70.575 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:28:58,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444000 88800 161.42 85.178 17692 -17607 -17607 -0.00040002 -0.0007048 0.00072385 7.9763e+05 2024-05-09 00:29:15,014 INFO [main.py:798]
{rank 0/64} MD step = 444100 step time: 00:00:00.161443 Performance: 70.576 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:29:21,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444100 88820 160.23 -261.01 17561 -17822 -17822 -0.00064766 -0.00087624 0.00034288 7.9779e+05 2024-05-09 00:29:37,734 INFO [main.py:798]
{rank 0/64} MD step = 444200 step time: 00:00:00.163779 Performance: 70.577 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:29:45,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444200 88840 157.61 -446.28 17274 -17720 -17720 -0.00045717 -0.0006048 0.00095243 7.9798e+05 2024-05-09 00:30:01,273 INFO [main.py:798]
{rank 0/64} MD step = 444300 step time: 00:00:00.161557 Performance: 70.578 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:30:07,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444300 88860 160.42 -199.4 17582 -17781 -17781 -0.00079052 -0.00072385 0.00034288 7.9812e+05 2024-05-09 00:30:24,125 INFO [main.py:798]
{rank 0/64} MD step = 444400 step time: 00:00:00.164501 Performance: 70.579 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 00:30:29,797 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444400 88880 160.6 -163.28 17602 -17766 -17766 -0.00093339 -0.00049527 0.00045717 7.9826e+05 2024-05-09 00:30:45,463 INFO [main.py:798]
{rank 0/64} MD step = 444500 step time: 00:00:00.166748 Performance: 70.581 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:30:51,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444500 88900 159.28 -354.89 17457 -17812 -17812 -0.00061908 -0.00072385 0.00080005 7.9848e+05 2024-05-09 00:31:06,916 INFO [main.py:798]
{rank 0/64} MD step = 444600 step time: 00:00:00.157127 Performance: 70.583 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:31:12,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444600 88920 160.35 -198.67 17575 -17773 -17773 -0.00060956 -0.00093339 0.000781 7.9865e+05 2024-05-09 00:31:28,929 INFO [main.py:798]
{rank 0/64} MD step = 444700 step time: 00:00:00.157092 Performance: 70.585 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:31:37,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444700 88940 160.01 -105.49 17538 -17643 -17643 -0.00076195 -0.00091434 0.00045717 7.9884e+05 2024-05-09 00:31:53,845 INFO [main.py:798]
{rank 0/64} MD step = 444800 step time: 00:00:00.159740 Performance: 70.584 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:31:59,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444800 88960 160.01 -199.74 17537 -17737 -17737 -0.00045717 -0.00047622 0.0007048 7.9901e+05 2024-05-09 00:32:15,436 INFO [main.py:798]
{rank 0/64} MD step = 444900 step time: 00:00:00.160446 Performance: 70.586 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:32:23,458 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444900 88980 160.72 -206.04 17616 -17822 -17822 -0.0010858 -0.00060956 0.00060956 7.9921e+05 2024-05-09 00:32:39,174 INFO [main.py:798]
{rank 0/64} MD step = 445000 step time: 00:00:00.167222 Performance: 70.587 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:32:49,238 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445000 89000 159.66 -89.289 17499 -17588 -17588 -0.00051431 -0.00083814 0.00049527 7.9941e+05 2024-05-09 00:33:05,579 INFO [main.py:798]
{rank 0/64} MD step = 445100 step time: 00:00:00.163036 Performance: 70.585 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:33:11,944 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445100 89020 160.56 -40.47 17598 -17638 -17638 -0.00083814 -0.00093339 0.0006667 7.9958e+05 2024-05-09 00:33:28,147 INFO [main.py:798]
{rank 0/64} MD step = 445200 step time: 00:00:00.161299 Performance: 70.587 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:33:34,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445200 89040 160.88 -144.12 17633 -17777 -17777 -0.00083814 -0.00057146 0.00053336 7.9974e+05 2024-05-09 00:33:50,713 INFO [main.py:798]
{rank 0/64} MD step = 445300 step time: 00:00:00.166062 Performance: 70.588 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:34:03,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445300 89060 161.21 -175.57 17669 -17844 -17844 -0.00055241 -0.0006667 0.0007048 7.999e+05 2024-05-09 00:34:19,381 INFO [main.py:798]
{rank 0/64} MD step = 445400 step time: 00:00:00.158879 Performance: 70.585 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:34:27,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445400 89080 159.99 -12.688 17535 -17547 -17547 -0.00060956 -0.0006667 0.00068575 8.0008e+05 2024-05-09 00:34:43,211 INFO [main.py:798]
{rank 0/64} MD step = 445500 step time: 00:00:00.155499 Performance: 70.586 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:34:55,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445500 89100 162.34 -5.1492 17793 -17798 -17798 -0.00068575 -0.00040002 0.00049527 8.0025e+05 2024-05-09 00:35:11,533 INFO [main.py:798]
{rank 0/64} MD step = 445600 step time: 00:00:00.149183 Performance: 70.583 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:35:18,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445600 89120 158.82 -279.63 17407 -17687 -17687 -0.00047622 -0.00038097 0.00047622 8.0044e+05 2024-05-09 00:35:34,312 INFO [main.py:798]
{rank 0/64} MD step = 445700 step time: 00:00:00.151657 Performance: 70.584 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:35:45,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445700 89140 160.49 -233.6 17590 -17824 -17824 -0.00076195 -0.00068575 0.00053336 8.0056e+05 2024-05-09 00:36:01,269 INFO [main.py:798]
{rank 0/64} MD step = 445800 step time: 00:00:00.153718 Performance: 70.583 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:36:07,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445800 89160 159.6 -254.51 17492 -17746 -17746 -0.00043812 -0.0003905 0.00051431 8.0076e+05 2024-05-09 00:36:23,964 INFO [main.py:798]
{rank 0/64} MD step = 445900 step time: 00:00:00.158727 Performance: 70.584 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:36:30,109 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445900 89180 161.61 110.25 17713 -17603 -17603 -0.00089529 -0.00045717 0.00053336 8.0098e+05 2024-05-09 00:36:46,164 INFO [main.py:798]
{rank 0/64} MD step = 446000 step time: 00:00:00.165961 Performance: 70.585 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:36:53,031 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446000 89200 159.85 -382.93 17519 -17902 -17902 -0.00083814 -0.00098101 0.00087624 8.0112e+05 2024-05-09 00:37:09,134 INFO [main.py:798]
{rank 0/64} MD step = 446100 step time: 00:00:00.157803 Performance: 70.586 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:37:15,499 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446100 89220 159.43 -260.32 17473 -17734 -17734 -0.00057146 -0.00045717 0.00056194 8.0133e+05 2024-05-09 00:37:31,768 INFO [main.py:798]
{rank 0/64} MD step = 446200 step time: 00:00:00.158233 Performance: 70.587 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:37:37,333 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446200 89240 161.31 -65.821 17680 -17745 -17745 -0.000781 -0.00054289 0.00038097 8.0155e+05 2024-05-09 00:37:53,459 INFO [main.py:798]
{rank 0/64} MD step = 446300 step time: 00:00:00.164436 Performance: 70.589 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:37:59,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446300 89260 158.62 -629.78 17385 -18015 -18015 -0.00064766 -0.00085719 0.00053336 8.0169e+05 2024-05-09 00:38:15,930 INFO [main.py:798]
{rank 0/64} MD step = 446400 step time: 00:00:00.162184 Performance: 70.591 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:38:21,175 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446400 89280 158.84 -260.28 17409 -17669 -17669 -0.0010096 -0.00076671 0.00049527 8.0194e+05 2024-05-09 00:38:37,165 INFO [main.py:798]
{rank 0/64} MD step = 446500 step time: 00:00:00.155429 Performance: 70.593 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:38:43,267 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446500 89300 160.41 -260.13 17581 -17841 -17841 -0.0007429 -0.00076195 0.00067623 8.0216e+05 2024-05-09 00:38:59,640 INFO [main.py:798]
{rank 0/64} MD step = 446600 step time: 00:00:00.159481 Performance: 70.594 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:39:05,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446600 89320 162.87 275.01 17851 -17576 -17576 -0.00053336 -0.00053336 0.00053336 8.0231e+05 2024-05-09 00:39:22,017 INFO [main.py:798]
{rank 0/64} MD step = 446700 step time: 00:00:00.156245 Performance: 70.595 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:39:29,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446700 89340 159.16 -264.73 17444 -17709 -17709 -0.00089529 -0.00062861 0.00026668 8.0252e+05 2024-05-09 00:39:45,309 INFO [main.py:798]
{rank 0/64} MD step = 446800 step time: 00:00:00.163716 Performance: 70.596 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:39:53,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446800 89360 158.42 -351.6 17363 -17715 -17715 -0.00062861 -0.00076195 -0.00030478 8.0274e+05 2024-05-09 00:40:09,608 INFO [main.py:798]
{rank 0/64} MD step = 446900 step time: 00:00:00.159378 Performance: 70.596 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:40:18,544 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446900 89380 160.47 -192.06 17588 -17780 -17780 -0.00043812 -0.00030478 0.00038097 8.0287e+05 2024-05-09 00:40:34,519 INFO [main.py:798]
{rank 0/64} MD step = 447000 step time: 00:00:00.160829 Performance: 70.596 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:40:41,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447000 89400 159.99 -133.96 17535 -17669 -17669 -0.0004286 -0.00059051 0.00087624 8.0309e+05 2024-05-09 00:40:57,805 INFO [main.py:798]
{rank 0/64} MD step = 447100 step time: 00:00:00.157403 Performance: 70.597 ns/day 0.340 hours/ns 4.085 steps/s 2024-05-09 00:41:03,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447100 89420 155.95 -760.42 17092 -17852 -17852 -0.00038097 -0.00080005 9.5243e-05 8.0322e+05 2024-05-09 00:41:19,766 INFO [main.py:798]
{rank 0/64} MD step = 447200 step time: 00:00:00.158447 Performance: 70.598 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 00:41:26,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447200 89440 159.54 -114.25 17486 -17600 -17600 -0.00062861 -0.00060956 0.00043812 8.034e+05 2024-05-09 00:41:41,817 INFO [main.py:798]
{rank 0/64} MD step = 447300 step time: 00:00:00.159509 Performance: 70.600 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 00:41:47,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447300 89460 161.05 -26.827 17651 -17678 -17678 -0.00067623 -0.00051431 0.00024763 8.0359e+05 2024-05-09 00:42:03,163 INFO [main.py:798]
{rank 0/64} MD step = 447400 step time: 00:00:00.150098 Performance: 70.602 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 00:42:09,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447400 89480 162.56 36.893 17817 -17780 -17780 -0.00060956 -0.00091434 0.00060956 8.0377e+05 2024-05-09 00:42:25,500 INFO [main.py:798]
{rank 0/64} MD step = 447500 step time: 00:00:00.151239 Performance: 70.603 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 00:42:32,405 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447500 89500 159.06 -225.41 17434 -17659 -17659 -0.00083814 -0.00062861 0.00053336 8.0395e+05 2024-05-09 00:42:47,738 INFO [main.py:798]
{rank 0/64} MD step = 447600 step time: 00:00:00.166671 Performance: 70.605 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 00:42:53,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447600 89520 160.55 -19.914 17597 -17617 -17617 -0.0010286 -0.00022858 0.00090481 8.0412e+05 2024-05-09 00:43:09,240 INFO [main.py:798]
{rank 0/64} MD step = 447700 step time: 00:00:00.169101 Performance: 70.607 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 00:43:15,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447700 89540 157.89 -271.19 17305 -17576 -17576 -0.00041907 -0.00059051 0.00083814 8.0429e+05 2024-05-09 00:43:30,715 INFO [main.py:798]
{rank 0/64} MD step = 447800 step time: 00:00:00.154982 Performance: 70.608 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 00:43:36,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447800 89560 159.65 -134.48 17498 -17632 -17632 -0.00026668 -0.00076195 0.00051431 8.0452e+05 2024-05-09 00:43:52,173 INFO [main.py:798]
{rank 0/64} MD step = 447900 step time: 00:00:00.161525 Performance: 70.610 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 00:43:59,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 447900 89580 162.24 -152.12 17782 -17934 -17934 -0.00053336 -0.0010667 0.00053336 8.0468e+05 2024-05-09 00:44:15,493 INFO [main.py:798]
{rank 0/64} MD step = 448000 step time: 00:00:00.162921 Performance: 70.611 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 00:44:21,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448000 89600 158.14 -390.24 17332 -17723 -17723 -0.00019049 -0.00041907 0.0007429 8.0492e+05 2024-05-09 00:44:37,925 INFO [main.py:798]
{rank 0/64} MD step = 448100 step time: 00:00:00.170391 Performance: 70.612 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 00:44:45,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448100 89620 157.06 -595.35 17214 -17810 -17810 -0.00091434 -0.00080957 0.00041907 8.0506e+05 2024-05-09 00:45:01,255 INFO [main.py:798]
{rank 0/64} MD step = 448200 step time: 00:00:00.162592 Performance: 70.613 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 00:45:06,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448200 89640 159.8 -328.84 17514 -17843 -17843 -0.00041907 -0.00072385 0.00080005 8.0524e+05 2024-05-09 00:45:22,688 INFO [main.py:798]
{rank 0/64} MD step = 448300 step time: 00:00:00.159157 Performance: 70.615 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:45:29,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448300 89660 161.53 -103.73 17704 -17808 -17808 -0.0010667 -0.00038097 0.00091434 8.0543e+05 2024-05-09 00:45:45,116 INFO [main.py:798]
{rank 0/64} MD step = 448400 step time: 00:00:00.158307 Performance: 70.616 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:45:52,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448400 89680 161.19 -81.705 17667 -17749 -17749 -0.00049527 -0.00076195 0.00083814 8.0555e+05 2024-05-09 00:46:08,507 INFO [main.py:798]
{rank 0/64} MD step = 448500 step time: 00:00:00.162215 Performance: 70.617 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:46:14,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448500 89700 162.35 -34.436 17793 -17828 -17828 -0.0007048 -0.00030478 0.00045717 8.0572e+05 2024-05-09 00:46:30,584 INFO [main.py:798]
{rank 0/64} MD step = 448600 step time: 00:00:00.165074 Performance: 70.619 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:46:37,346 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448600 89720 161.02 -209.88 17648 -17858 -17858 -0.00038097 -0.00076195 0.0006667 8.0591e+05 2024-05-09 00:46:53,258 INFO [main.py:798]
{rank 0/64} MD step = 448700 step time: 00:00:00.164019 Performance: 70.620 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:46:59,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448700 89740 159.89 -259.61 17524 -17784 -17784 -0.00068575 -0.00083814 0.00024763 8.061e+05 2024-05-09 00:47:15,006 INFO [main.py:798]
{rank 0/64} MD step = 448800 step time: 00:00:00.160126 Performance: 70.622 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:47:20,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448800 89760 159.57 -224.64 17490 -17714 -17714 -0.00049527 -0.000781 0.00099053 8.0628e+05 2024-05-09 00:47:37,120 INFO [main.py:798]
{rank 0/64} MD step = 448900 step time: 00:00:00.161301 Performance: 70.623 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:47:42,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448900 89780 162.86 -85.335 17849 -17935 -17935 -0.00080005 -0.00068575 0.00038097 8.0653e+05 2024-05-09 00:47:58,129 INFO [main.py:798]
{rank 0/64} MD step = 449000 step time: 00:00:00.166742 Performance: 70.625 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:48:04,042 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449000 89800 160 -104.92 17536 -17641 -17641 -0.00045717 -0.00030478 0.00059051 8.0677e+05 2024-05-09 00:48:20,005 INFO [main.py:798]
{rank 0/64} MD step = 449100 step time: 00:00:00.160427 Performance: 70.627 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:48:26,154 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449100 89820 160.43 -179.03 17583 -17762 -17762 -0.00079052 -0.0006667 0.00041907 8.0694e+05 2024-05-09 00:48:42,263 INFO [main.py:798]
{rank 0/64} MD step = 449200 step time: 00:00:00.162086 Performance: 70.628 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:48:47,900 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449200 89840 160.2 -124.11 17559 -17683 -17683 -0.00073337 -0.00053336 0.00080005 8.0709e+05 2024-05-09 00:49:03,923 INFO [main.py:798]
{rank 0/64} MD step = 449300 step time: 00:00:00.167429 Performance: 70.630 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:49:10,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449300 89860 158.83 -284.79 17408 -17693 -17693 -0.00045717 -0.00072385 0.00060956 8.0728e+05 2024-05-09 00:49:25,934 INFO [main.py:798]
{rank 0/64} MD step = 449400 step time: 00:00:00.162514 Performance: 70.632 ns/day 0.340 hours/ns 4.087 steps/s 2024-05-09 00:49:33,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449400 89880 157.56 -412.03 17269 -17681 -17681 -0.00076195 -0.000781 0.00076195 8.0748e+05 2024-05-09 00:49:48,989 INFO [main.py:798]
{rank 0/64} MD step = 449500 step time: 00:00:00.167775 Performance: 70.633 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:49:55,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449500 89900 162.21 238.51 17778 -17540 -17540 -0.00055241 -0.00053336 0.00080005 8.0765e+05 2024-05-09 00:50:11,139 INFO [main.py:798]
{rank 0/64} MD step = 449600 step time: 00:00:00.154799 Performance: 70.634 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:50:17,836 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449600 89920 159.04 -294.22 17431 -17725 -17725 -0.00076195 -0.00095243 0.00022858 8.0782e+05 2024-05-09 00:50:33,767 INFO [main.py:798]
{rank 0/64} MD step = 449700 step time: 00:00:00.157411 Performance: 70.635 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:50:39,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449700 89940 160.09 -164.01 17546 -17710 -17710 -0.00057146 -0.00047622 0.00043812 8.0798e+05 2024-05-09 00:50:55,627 INFO [main.py:798]
{rank 0/64} MD step = 449800 step time: 00:00:00.170009 Performance: 70.637 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:51:01,591 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449800 89960 161.05 -44.12 17651 -17695 -17695 -0.00094291 -0.00045717 0.00030478 8.0812e+05 2024-05-09 00:51:17,727 INFO [main.py:798]
{rank 0/64} MD step = 449900 step time: 00:00:00.162603 Performance: 70.639 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:51:23,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 449900 89980 159 -179.65 17426 -17606 -17606 -0.00045717 -0.00071433 0.00087624 8.0832e+05 2024-05-09 00:51:39,515 INFO [main.py:798]
{rank 0/64} MD step = 450000 step time: 00:00:00.163466 Performance: 70.640 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:51:46,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450000 90000 161.09 -4.193 17656 -17660 -17660 -0.00053336 -0.00080005 0.00026668 8.0847e+05 2024-05-09 00:52:03,269 INFO [main.py:798]
{rank 0/64} MD step = 450100 step time: 00:00:00.144331 Performance: 70.641 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:52:09,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450100 90020 158.97 -307.12 17423 -17730 -17730 -0.00080005 -0.00076195 0.00041907 8.0864e+05 2024-05-09 00:52:25,470 INFO [main.py:798]
{rank 0/64} MD step = 450200 step time: 00:00:00.147520 Performance: 70.642 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:52:32,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450200 90040 158.5 -476.83 17372 -17849 -17849 -0.00038097 -0.00076195 0.0007429 8.0882e+05 2024-05-09 00:52:48,805 INFO [main.py:798]
{rank 0/64} MD step = 450300 step time: 00:00:00.143154 Performance: 70.643 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:52:56,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450300 90060 159.89 -142.92 17524 -17667 -17667 -0.00049527 -0.00095243 0.00052384 8.0903e+05 2024-05-09 00:53:12,546 INFO [main.py:798]
{rank 0/64} MD step = 450400 step time: 00:00:00.143676 Performance: 70.643 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:53:18,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450400 90080 159.49 -326.43 17480 -17807 -17807 -0.00072385 -0.00071909 0.00076195 8.0916e+05 2024-05-09 00:53:35,031 INFO [main.py:798]
{rank 0/64} MD step = 450500 step time: 00:00:00.143233 Performance: 70.645 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:53:40,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450500 90100 157.55 -442.98 17268 -17711 -17711 -0.00045717 -0.00055241 0.00072385 8.0942e+05 2024-05-09 00:53:56,610 INFO [main.py:798]
{rank 0/64} MD step = 450600 step time: 00:00:00.152768 Performance: 70.647 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:54:02,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450600 90120 157.19 -631.15 17228 -17859 -17859 -0.00050955 -0.00062861 0.00087624 8.0956e+05 2024-05-09 00:54:18,814 INFO [main.py:798]
{rank 0/64} MD step = 450700 step time: 00:00:00.146102 Performance: 70.648 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 00:54:24,827 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450700 90140 160.05 -231.16 17542 -17773 -17773 -0.00053336 -0.00060003 0.00054289 8.0978e+05 2024-05-09 00:54:41,186 INFO [main.py:798]
{rank 0/64} MD step = 450800 step time: 00:00:00.151680 Performance: 70.649 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-09 00:54:46,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450800 90160 158.32 -521.33 17352 -17874 -17874 -0.000781 -0.00053336 0.00023811 8.0998e+05 2024-05-09 00:55:02,938 INFO [main.py:798]
{rank 0/64} MD step = 450900 step time: 00:00:00.151277 Performance: 70.651 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-09 00:55:07,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 450900 90180 160.12 -230.92 17549 -17780 -17780 -0.00053336 -0.00038097 0.00087624 8.1013e+05 2024-05-09 00:55:24,343 INFO [main.py:798]
{rank 0/64} MD step = 451000 step time: 00:00:00.153727 Performance: 70.653 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-09 00:55:30,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451000 90200 159.55 -221.02 17486 -17707 -17707 -0.00091434 -0.00091434 0.00083814 8.1031e+05 2024-05-09 00:55:46,132 INFO [main.py:798]
{rank 0/64} MD step = 451100 step time: 00:00:00.162696 Performance: 70.655 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-09 00:55:50,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451100 90220 160.93 -159.99 17638 -17798 -17798 -0.00053336 -0.00094291 0.00091434 8.1039e+05 2024-05-09 00:56:07,147 INFO [main.py:798]
{rank 0/64} MD step = 451200 step time: 00:00:00.157323 Performance: 70.657 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-09 00:56:12,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451200 90240 160.68 -133.62 17611 -17745 -17745 -0.00076195 -0.00057146 3.8097e-05 8.1059e+05 2024-05-09 00:56:28,694 INFO [main.py:798]
{rank 0/64} MD step = 451300 step time: 00:00:00.161401 Performance: 70.659 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-09 00:56:34,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451300 90260 160.13 -415.24 17551 -17966 -17966 -0.00041907 -0.00087624 0.00081909 8.1073e+05 2024-05-09 00:56:50,757 INFO [main.py:798]
{rank 0/64} MD step = 451400 step time: 00:00:00.158235 Performance: 70.660 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-09 00:56:57,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451400 90280 158.9 -221.95 17415 -17637 -17637 -0.0010667 -0.00040002 0.00064766 8.1094e+05 2024-05-09 00:57:12,815 INFO [main.py:798]
{rank 0/64} MD step = 451500 step time: 00:00:00.162284 Performance: 70.662 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-09 00:57:19,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451500 90300 160.58 -77.673 17600 -17677 -17677 -0.00068575 -0.00085719 0.00060956 8.1111e+05 2024-05-09 00:57:35,498 INFO [main.py:798]
{rank 0/64} MD step = 451600 step time: 00:00:00.179143 Performance: 70.663 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-09 00:57:40,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451600 90320 162.05 -64.323 17760 -17825 -17825 -0.00059051 -0.000781 0.00083814 8.1127e+05 2024-05-09 00:57:56,639 INFO [main.py:798]
{rank 0/64} MD step = 451700 step time: 00:00:00.169149 Performance: 70.665 ns/day 0.340 hours/ns 4.089 steps/s 2024-05-09 00:58:01,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451700 90340 159.5 -409.96 17481 -17891 -17891 -0.00080005 -0.00032383 0.00081909 8.1146e+05 2024-05-09 00:58:17,491 INFO [main.py:798]
{rank 0/64} MD step = 451800 step time: 00:00:00.172341 Performance: 70.667 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 00:58:22,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451800 90360 160.09 -196.39 17546 -17742 -17742 -0.00057146 -0.00055241 0.00087624 8.1167e+05 2024-05-09 00:58:38,793 INFO [main.py:798]
{rank 0/64} MD step = 451900 step time: 00:00:00.164717 Performance: 70.669 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 00:58:45,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451900 90380 160.93 -204.29 17638 -17843 -17843 -0.00089529 -0.00075242 0.00053336 8.1183e+05 2024-05-09 00:59:01,261 INFO [main.py:798]
{rank 0/64} MD step = 452000 step time: 00:00:00.164866 Performance: 70.671 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 00:59:07,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452000 90400 163.2 78.23 17887 -17808 -17808 -0.00087624 -0.00063813 0.00027621 8.1199e+05 2024-05-09 00:59:23,347 INFO [main.py:798]
{rank 0/64} MD step = 452100 step time: 00:00:00.176673 Performance: 70.672 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 00:59:29,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452100 90420 160.12 -323.79 17549 -17873 -17873 -0.00028573 -0.00053336 0.00034288 8.1217e+05 2024-05-09 00:59:44,812 INFO [main.py:798]
{rank 0/64} MD step = 452200 step time: 00:00:00.166462 Performance: 70.674 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 00:59:51,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452200 90440 158.51 -350.69 17373 -17724 -17724 -0.00049527 -0.00076195 0.0010286 8.1237e+05 2024-05-09 01:00:07,031 INFO [main.py:798]
{rank 0/64} MD step = 452300 step time: 00:00:00.159244 Performance: 70.676 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 01:00:12,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452300 90460 159.28 -209.94 17458 -17668 -17668 -0.00068575 -0.00057146 0.00045717 8.1254e+05 2024-05-09 01:00:28,268 INFO [main.py:798]
{rank 0/64} MD step = 452400 step time: 00:00:00.166079 Performance: 70.678 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 01:00:33,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452400 90480 156.27 -565.62 17128 -17693 -17693 -0.00080005 -0.00068575 0.00036193 8.1272e+05 2024-05-09 01:00:49,384 INFO [main.py:798]
{rank 0/64} MD step = 452500 step time: 00:00:00.165651 Performance: 70.680 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 01:00:55,171 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452500 90500 163.98 233.72 17973 -17739 -17739 -0.00081909 -0.00036193 0.00040002 8.1285e+05 2024-05-09 01:01:10,779 INFO [main.py:798]
{rank 0/64} MD step = 452600 step time: 00:00:00.160204 Performance: 70.682 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 01:01:18,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452600 90520 160 -273.46 17536 -17809 -17809 -0.00064766 -0.00099053 0.00028573 8.1305e+05 2024-05-09 01:01:34,319 INFO [main.py:798]
{rank 0/64} MD step = 452700 step time: 00:00:00.167050 Performance: 70.682 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 01:01:40,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452700 90540 158.2 -410.81 17339 -17750 -17750 -0.000781 -0.00047622 0.00041907 8.1325e+05 2024-05-09 01:01:57,478 INFO [main.py:798]
{rank 0/64} MD step = 452800 step time: 00:00:00.164842 Performance: 70.683 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 01:02:03,650 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452800 90560 158.31 -481.61 17351 -17833 -17833 -0.00041907 -0.00068575 0.00045717 8.1341e+05 2024-05-09 01:02:20,079 INFO [main.py:798]
{rank 0/64} MD step = 452900 step time: 00:00:00.162502 Performance: 70.684 ns/day 0.340 hours/ns 4.091 steps/s 2024-05-09 01:02:25,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452900 90580 159.76 -420.41 17510 -17930 -17930 -0.00032859 -0.00081909 0.0010477 8.1364e+05 2024-05-09 01:02:41,732 INFO [main.py:798]
{rank 0/64} MD step = 453000 step time: 00:00:00.165936 Performance: 70.686 ns/day 0.340 hours/ns 4.091 steps/s 2024-05-09 01:02:48,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453000 90600 161.13 -60 17660 -17720 -17720 -0.00076195 -0.00090481 0.00024763 8.1381e+05 2024-05-09 01:03:04,816 INFO [main.py:798]
{rank 0/64} MD step = 453100 step time: 00:00:00.164881 Performance: 70.687 ns/day 0.340 hours/ns 4.091 steps/s 2024-05-09 01:03:11,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453100 90620 160.76 -118.72 17619 -17738 -17738 -0.00020954 -0.00062861 0.00046669 8.1399e+05 2024-05-09 01:03:28,089 INFO [main.py:798]
{rank 0/64} MD step = 453200 step time: 00:00:00.168302 Performance: 70.688 ns/day 0.340 hours/ns 4.091 steps/s 2024-05-09 01:03:33,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453200 90640 158.32 -618.85 17353 -17971 -17971 -0.00038097 -0.0006667 0.0007429 8.1415e+05 2024-05-09 01:03:49,713 INFO [main.py:798]
{rank 0/64} MD step = 453300 step time: 00:00:00.166098 Performance: 70.689 ns/day 0.340 hours/ns 4.091 steps/s 2024-05-09 01:03:55,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453300 90660 162 -115.19 17756 -17871 -17871 -0.00068575 -0.00060956 0.00080005 8.143e+05 2024-05-09 01:04:11,748 INFO [main.py:798]
{rank 0/64} MD step = 453400 step time: 00:00:00.170719 Performance: 70.691 ns/day 0.340 hours/ns 4.091 steps/s 2024-05-09 01:04:18,157 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453400 90680 159.95 -128.16 17531 -17659 -17659 -0.00062861 -0.00046669 0.00030478 8.1444e+05 2024-05-09 01:04:34,123 INFO [main.py:798]
{rank 0/64} MD step = 453500 step time: 00:00:00.167625 Performance: 70.692 ns/day 0.339 hours/ns 4.091 steps/s 2024-05-09 01:04:40,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453500 90700 160.67 -131.53 17609 -17741 -17741 -0.00081909 -0.00059051 0.00057146 8.1463e+05 2024-05-09 01:04:56,800 INFO [main.py:798]
{rank 0/64} MD step = 453600 step time: 00:00:00.166389 Performance: 70.693 ns/day 0.339 hours/ns 4.091 steps/s 2024-05-09 01:05:02,754 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453600 90720 161.53 -8.6875 17704 -17713 -17713 -0.00032383 -0.00064766 0.00030002 8.1479e+05 2024-05-09 01:05:18,488 INFO [main.py:798]
{rank 0/64} MD step = 453700 step time: 00:00:00.171158 Performance: 70.695 ns/day 0.339 hours/ns 4.091 steps/s 2024-05-09 01:05:23,947 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453700 90740 160.44 -78.588 17585 -17663 -17663 -0.00080005 -0.0007048 0.00030478 8.15e+05 2024-05-09 01:05:39,817 INFO [main.py:798]
{rank 0/64} MD step = 453800 step time: 00:00:00.158112 Performance: 70.697 ns/day 0.339 hours/ns 4.091 steps/s 2024-05-09 01:05:45,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453800 90760 160.63 -222.04 17605 -17827 -17827 -0.00015239 -0.00080005 0.00038097 8.1513e+05 2024-05-09 01:06:01,569 INFO [main.py:798]
{rank 0/64} MD step = 453900 step time: 00:00:00.165831 Performance: 70.699 ns/day 0.339 hours/ns 4.091 steps/s 2024-05-09 01:06:11,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453900 90780 162.29 -183 17787 -17970 -17970 -0.00060956 -0.00034288 0.00038097 8.1527e+05 2024-05-09 01:06:27,339 INFO [main.py:798]
{rank 0/64} MD step = 454000 step time: 00:00:00.164532 Performance: 70.698 ns/day 0.339 hours/ns 4.091 steps/s 2024-05-09 01:06:38,870 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454000 90800 159.19 -221.28 17448 -17669 -17669 -0.00030478 -0.00091434 -0.00015239 8.1547e+05 2024-05-09 01:06:55,167 INFO [main.py:798]
{rank 0/64} MD step = 454100 step time: 00:00:00.166356 Performance: 70.696 ns/day 0.339 hours/ns 4.091 steps/s 2024-05-09 01:07:01,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454100 90820 160.07 -9.3733 17544 -17553 -17553 -0.00083814 -0.00038097 0.00045717 8.1564e+05 2024-05-09 01:07:16,132 INFO [main.py:798]
{rank 0/64} MD step = 454200 step time: 00:00:00.160375 Performance: 70.698 ns/day 0.339 hours/ns 4.091 steps/s 2024-05-09 01:07:22,342 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454200 90840 157.69 -172.51 17283 -17455 -17455 -0.00053336 -0.0007048 0.00047622 8.1585e+05 2024-05-09 01:07:38,566 INFO [main.py:798]
{rank 0/64} MD step = 454300 step time: 00:00:00.151164 Performance: 70.699 ns/day 0.339 hours/ns 4.091 steps/s 2024-05-09 01:07:44,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454300 90860 161.34 39.116 17684 -17644 -17644 -0.00060956 -0.00060956 0.00083814 8.1601e+05 2024-05-09 01:07:59,989 INFO [main.py:798]
{rank 0/64} MD step = 454400 step time: 00:00:00.161497 Performance: 70.701 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:08:07,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454400 90880 158.3 -280.8 17350 -17631 -17631 -0.00068575 -0.00080957 0.00049527 8.162e+05 2024-05-09 01:08:23,631 INFO [main.py:798]
{rank 0/64} MD step = 454500 step time: 00:00:00.166069 Performance: 70.702 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:08:28,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454500 90900 159.13 -315.52 17441 -17756 -17756 -0.00083814 -0.00080005 0.00068575 8.1634e+05 2024-05-09 01:08:44,674 INFO [main.py:798]
{rank 0/64} MD step = 454600 step time: 00:00:00.162980 Performance: 70.704 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:08:49,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454600 90920 161.16 37.589 17663 -17626 -17626 -0.00056194 -0.0007048 0.0010096 8.1659e+05 2024-05-09 01:09:05,057 INFO [main.py:798]
{rank 0/64} MD step = 454700 step time: 00:00:00.157214 Performance: 70.707 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:09:10,445 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454700 90940 158.88 -213.92 17414 -17627 -17627 -0.00080005 -0.00068575 0.00053336 8.1678e+05 2024-05-09 01:09:26,340 INFO [main.py:798]
{rank 0/64} MD step = 454800 step time: 00:00:00.209589 Performance: 70.709 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:09:32,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454800 90960 160.09 -153.36 17546 -17700 -17700 -0.00068575 -0.00062861 0.00053336 8.1697e+05 2024-05-09 01:09:48,820 INFO [main.py:798]
{rank 0/64} MD step = 454900 step time: 00:00:00.160651 Performance: 70.710 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:09:55,009 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 454900 90980 158.44 -131.63 17365 -17497 -17497 -0.00095243 -0.00059051 0.00082862 8.1713e+05 2024-05-09 01:10:10,954 INFO [main.py:798]
{rank 0/64} MD step = 455000 step time: 00:00:00.168296 Performance: 70.711 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:10:17,073 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455000 91000 162.6 62.945 17821 -17758 -17758 -0.00059051 -0.00099053 0.00068575 8.1726e+05 2024-05-09 01:10:33,243 INFO [main.py:798]
{rank 0/64} MD step = 455100 step time: 00:00:00.156205 Performance: 70.713 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:10:38,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455100 91020 159.61 -179.49 17493 -17673 -17673 -0.00080005 -0.00076195 0.00057146 8.1745e+05 2024-05-09 01:10:54,701 INFO [main.py:798]
{rank 0/64} MD step = 455200 step time: 00:00:00.161933 Performance: 70.715 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:11:04,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455200 91040 159.42 -38.248 17473 -17511 -17511 -0.00024763 -0.00076195 0.00060956 8.1763e+05 2024-05-09 01:11:20,989 INFO [main.py:798]
{rank 0/64} MD step = 455300 step time: 00:00:00.169695 Performance: 70.713 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:11:26,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455300 91060 158.64 -461.83 17387 -17849 -17849 -0.00083814 -0.00053336 0.00064766 8.1779e+05 2024-05-09 01:11:42,081 INFO [main.py:798]
{rank 0/64} MD step = 455400 step time: 00:00:00.159188 Performance: 70.715 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:11:47,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455400 91080 162.22 -6.0126 17779 -17785 -17785 -0.00073337 -0.00081909 0.00049527 8.1793e+05 2024-05-09 01:12:04,697 INFO [main.py:798]
{rank 0/64} MD step = 455500 step time: 00:00:00.157810 Performance: 70.717 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:12:11,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455500 91100 158.46 -377.35 17367 -17744 -17744 -0.00036193 -0.00076195 -3.3335e-05 8.1816e+05 2024-05-09 01:12:29,543 INFO [main.py:798]
{rank 0/64} MD step = 455600 step time: 00:00:00.163660 Performance: 70.716 ns/day 0.339 hours/ns 4.092 steps/s 2024-05-09 01:13:21,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455600 91120 161.16 -12.901 17663 -17676 -17676 -0.00055241 -0.00087624 0.00097148 8.1834e+05 2024-05-09 01:13:37,786 INFO [main.py:798]
{rank 0/64} MD step = 455700 step time: 00:00:00.161736 Performance: 70.689 ns/day 0.340 hours/ns 4.091 steps/s 2024-05-09 01:14:12,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455700 91140 159.62 -113.72 17495 -17608 -17608 -0.00068575 -0.0007429 0.00053336 8.1855e+05 2024-05-09 01:14:32,606 INFO [main.py:798]
{rank 0/64} MD step = 455800 step time: 00:00:00.166941 Performance: 70.669 ns/day 0.340 hours/ns 4.090 steps/s 2024-05-09 01:15:16,158 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455800 91160 160.4 -180.54 17580 -17761 -17761 -0.00052384 -0.00064766 0.00032383 8.187e+05 2024-05-09 01:15:33,550 INFO [main.py:798]
{rank 0/64} MD step = 455900 step time: 00:00:00.166440 Performance: 70.646 ns/day 0.340 hours/ns 4.088 steps/s 2024-05-09 01:16:49,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455900 91180 160.76 -99.028 17619 -17718 -17718 -0.00041907 -0.00060956 0.00049527 8.1888e+05 2024-05-09 01:17:05,066 INFO [main.py:798]
{rank 0/64} MD step = 456000 step time: 00:00:00.153139 Performance: 70.604 ns/day 0.340 hours/ns 4.086 steps/s 2024-05-09 01:18:11,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456000 91200 158.27 -423.6 17347 -17770 -17770 -0.00038097 -0.00049527 0.00060956 8.1912e+05 2024-05-09 01:18:31,425 INFO [main.py:798]
{rank 0/64} MD step = 456100 step time: 00:00:00.152973 Performance: 70.565 ns/day 0.340 hours/ns 4.084 steps/s 2024-05-09 01:19:17,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456100 91220 159.66 -222.3 17499 -17721 -17721 -0.00062861 -0.00033811 0.0007429 8.1932e+05 2024-05-09 01:19:33,375 INFO [main.py:798]
{rank 0/64} MD step = 456200 step time: 00:00:00.164754 Performance: 70.541 ns/day 0.340 hours/ns 4.082 steps/s 2024-05-09 01:20:39,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456200 91240 160.5 -32.832 17591 -17624 -17624 -0.00072385 -0.00034288 0.00049527 8.1952e+05 2024-05-09 01:21:30,460 INFO [main.py:798]
{rank 0/64} MD step = 456300 step time: 00:00:00.140040 Performance: 70.483 ns/day 0.341 hours/ns 4.079 steps/s 2024-05-09 01:22:55,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456300 91260 161.17 178.3 17665 -17487 -17487 -0.00034288 -0.00057146 0.00089529 8.1967e+05 2024-05-09 01:23:11,287 INFO [main.py:798]
{rank 0/64} MD step = 456400 step time: 00:00:00.158714 Performance: 70.435 ns/day 0.341 hours/ns 4.076 steps/s 2024-05-09 01:23:51,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456400 91280 159.86 -177.51 17521 -17699 -17699 -0.00045717 -0.0007048 0.00060956 8.1986e+05 2024-05-09 01:24:07,433 INFO [main.py:798]
{rank 0/64} MD step = 456500 step time: 00:00:00.146603 Performance: 70.415 ns/day 0.341 hours/ns 4.075 steps/s 2024-05-09 01:25:02,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456500 91300 160.03 -226.92 17540 -17767 -17767 -0.00053336 -0.00076195 0.00076195 8.2002e+05 2024-05-09 01:25:17,639 INFO [main.py:798]
{rank 0/64} MD step = 456600 step time: 00:00:00.148229 Performance: 70.386 ns/day 0.341 hours/ns 4.073 steps/s 2024-05-09 01:26:38,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456600 91320 158.5 -284.42 17372 -17656 -17656 -0.00087624 -0.00091434 0.00045717 8.2021e+05 2024-05-09 01:26:55,167 INFO [main.py:798]
{rank 0/64} MD step = 456700 step time: 00:00:00.160410 Performance: 70.340 ns/day 0.341 hours/ns 4.071 steps/s 2024-05-09 01:29:04,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456700 91340 158.79 -122.7 17403 -17526 -17526 -0.00026668 -0.00083814 0.00019049 8.2039e+05 2024-05-09 01:29:20,329 INFO [main.py:798]
{rank 0/64} MD step = 456800 step time: 00:00:00.153612 Performance: 70.265 ns/day 0.342 hours/ns 4.066 steps/s 2024-05-09 01:30:51,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456800 91360 157.76 -425.99 17291 -17717 -17717 -0.00060003 -0.00083814 0.00085719 8.2057e+05 2024-05-09 01:31:07,722 INFO [main.py:798]
{rank 0/64} MD step = 456900 step time: 00:00:00.137481 Performance: 70.213 ns/day 0.342 hours/ns 4.063 steps/s 2024-05-09 01:32:53,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 456900 91380 161.18 -65.313 17665 -17731 -17731 -0.00062861 -0.00057146 0.00040002 8.2076e+05 2024-05-09 01:33:08,784 INFO [main.py:798]
{rank 0/64} MD step = 457000 step time: 00:00:00.150451 Performance: 70.153 ns/day 0.342 hours/ns 4.060 steps/s 2024-05-09 01:34:25,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457000 91400 159.59 -209.83 17491 -17701 -17701 -0.00062384 -0.00087624 0.00045717 8.2092e+05 2024-05-09 01:34:41,532 INFO [main.py:798]
{rank 0/64} MD step = 457100 step time: 00:00:00.162126 Performance: 70.110 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-09 01:35:11,854 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457100 91420 157.42 -438.39 17254 -17692 -17692 -0.00024763 -0.00034288 0.00068575 8.211e+05 2024-05-09 01:35:26,959 INFO [main.py:798]
{rank 0/64} MD step = 457200 step time: 00:00:00.151776 Performance: 70.097 ns/day 0.342 hours/ns 4.057 steps/s 2024-05-09 01:36:13,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457200 91440 159.32 -359.68 17462 -17821 -17821 -0.00068575 -0.00064766 0.0007429 8.2126e+05 2024-05-09 01:36:29,525 INFO [main.py:798]
{rank 0/64} MD step = 457300 step time: 00:00:00.160359 Performance: 70.074 ns/day 0.342 hours/ns 4.055 steps/s 2024-05-09 01:37:15,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457300 91460 160.33 -120.19 17572 -17692 -17692 -0.00059051 -0.00038097 0.0010286 8.2144e+05 2024-05-09 01:37:30,948 INFO [main.py:798]
{rank 0/64} MD step = 457400 step time: 00:00:00.152809 Performance: 70.051 ns/day 0.343 hours/ns 4.054 steps/s 2024-05-09 01:38:34,203 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457400 91480 159.74 -61.218 17507 -17569 -17569 -0.00017144 -0.00059051 0.00095243 8.2156e+05 2024-05-09 01:39:02,244 INFO [main.py:798]
{rank 0/64} MD step = 457500 step time: 00:00:00.152339 Performance: 70.010 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 01:40:23,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457500 91500 157.94 -495.37 17310 -17805 -17805 -0.00064766 -0.00076195 0.00064766 8.2174e+05 2024-05-09 01:40:38,721 INFO [main.py:798]
{rank 0/64} MD step = 457600 step time: 00:00:00.157897 Performance: 69.965 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 01:42:06,466 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457600 91520 159.12 -197.29 17440 -17637 -17637 -0.00063337 -0.00043812 0.00057146 8.2194e+05 2024-05-09 01:42:22,993 INFO [main.py:798]
{rank 0/64} MD step = 457700 step time: 00:00:00.174690 Performance: 69.916 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 01:43:00,330 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457700 91540 162.36 75.037 17795 -17720 -17720 -0.00083814 -0.00056194 0.00043812 8.2212e+05 2024-05-09 01:43:16,167 INFO [main.py:798]
{rank 0/64} MD step = 457800 step time: 00:00:00.162937 Performance: 69.898 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 01:43:59,682 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457800 91560 162.45 230.56 17804 -17574 -17574 -0.00083814 -0.00089529 0.00095243 8.2231e+05 2024-05-09 01:44:17,753 INFO [main.py:798]
{rank 0/64} MD step = 457900 step time: 00:00:00.163239 Performance: 69.876 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 01:44:38,517 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 457900 91580 160 -282.98 17536 -17819 -17819 -0.00093339 -0.00053336 0.00043812 8.2246e+05 2024-05-09 01:44:54,406 INFO [main.py:798]
{rank 0/64} MD step = 458000 step time: 00:00:00.164519 Performance: 69.868 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 01:46:00,648 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458000 91600 162.08 24.44 17764 -17740 -17740 -0.00049527 -0.00063813 0.0006667 8.2263e+05 2024-05-09 01:46:19,060 INFO [main.py:798]
{rank 0/64} MD step = 458100 step time: 00:00:00.143186 Performance: 69.831 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:46:47,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458100 91620 157.85 -633.51 17301 -17935 -17935 -0.00064766 -0.000781 0.00080005 8.2277e+05 2024-05-09 01:47:04,561 INFO [main.py:798]
{rank 0/64} MD step = 458200 step time: 00:00:00.155914 Performance: 69.819 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 01:47:17,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458200 91640 156.55 -412.67 17158 -17571 -17571 -0.00080005 -0.00053336 0.00049527 8.2295e+05 2024-05-09 01:47:33,897 INFO [main.py:798]
{rank 0/64} MD step = 458300 step time: 00:00:00.161013 Performance: 69.816 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 01:47:41,856 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458300 91660 160.75 -21.743 17619 -17640 -17640 -0.00076195 -0.00063813 0.00076195 8.231e+05 2024-05-09 01:47:58,058 INFO [main.py:798]
{rank 0/64} MD step = 458400 step time: 00:00:00.164981 Performance: 69.816 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 01:48:06,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458400 91680 157.41 -230.72 17252 -17483 -17483 -0.00068575 -0.00062861 0.00017144 8.2332e+05 2024-05-09 01:48:22,512 INFO [main.py:798]
{rank 0/64} MD step = 458500 step time: 00:00:00.165264 Performance: 69.816 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 01:48:29,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458500 91700 161.44 21.22 17694 -17673 -17673 -0.00076195 -0.00083814 0.00068575 8.2353e+05 2024-05-09 01:48:45,782 INFO [main.py:798]
{rank 0/64} MD step = 458600 step time: 00:00:00.159606 Performance: 69.817 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 01:48:53,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458600 91720 160.59 96.903 17601 -17504 -17504 -0.00076195 -0.00097148 0.00045717 8.2371e+05 2024-05-09 01:49:09,480 INFO [main.py:798]
{rank 0/64} MD step = 458700 step time: 00:00:00.161846 Performance: 69.818 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 01:49:16,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458700 91740 160.89 -111.13 17634 -17745 -17745 -0.00087624 -0.00068575 0.00057146 8.2383e+05 2024-05-09 01:49:32,081 INFO [main.py:798]
{rank 0/64} MD step = 458800 step time: 00:00:00.162698 Performance: 69.819 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 01:49:38,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458800 91760 162.05 55.417 17761 -17705 -17705 -0.00057146 -0.00077147 0.00057146 8.2403e+05 2024-05-09 01:49:55,033 INFO [main.py:798]
{rank 0/64} MD step = 458900 step time: 00:00:00.155917 Performance: 69.820 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:50:03,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458900 91780 161.02 148.27 17648 -17500 -17500 -0.00085719 -0.00083814 0.00053336 8.2423e+05 2024-05-09 01:50:20,116 INFO [main.py:798]
{rank 0/64} MD step = 459000 step time: 00:00:00.151703 Performance: 69.820 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:50:26,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459000 91800 160.1 -141.22 17547 -17688 -17688 -0.00053336 -0.00083814 0.00053336 8.2442e+05 2024-05-09 01:50:42,633 INFO [main.py:798]
{rank 0/64} MD step = 459100 step time: 00:00:00.159928 Performance: 69.821 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:50:48,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459100 91820 160.5 -274.52 17591 -17865 -17865 -0.00064766 -0.000781 0.00017144 8.246e+05 2024-05-09 01:51:04,009 INFO [main.py:798]
{rank 0/64} MD step = 459200 step time: 00:00:00.157052 Performance: 69.824 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:51:09,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459200 91840 161.19 -58.796 17667 -17725 -17725 -0.00080005 -0.00041907 0.00086195 8.2478e+05 2024-05-09 01:51:25,914 INFO [main.py:798]
{rank 0/64} MD step = 459300 step time: 00:00:00.160894 Performance: 69.825 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:51:32,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459300 91860 160.96 -174.95 17642 -17817 -17817 -0.00041907 -0.00093339 0.00080005 8.2493e+05 2024-05-09 01:51:47,749 INFO [main.py:798]
{rank 0/64} MD step = 459400 step time: 00:00:00.161142 Performance: 69.827 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:51:54,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459400 91880 160.3 -164.37 17569 -17733 -17733 -0.00053336 -0.00036193 0.00038097 8.2508e+05 2024-05-09 01:52:09,960 INFO [main.py:798]
{rank 0/64} MD step = 459500 step time: 00:00:00.157476 Performance: 69.829 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:52:18,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459500 91900 161.02 17.272 17649 -17631 -17631 -0.00099053 -0.00085719 0.00091434 8.2527e+05 2024-05-09 01:52:34,887 INFO [main.py:798]
{rank 0/64} MD step = 459600 step time: 00:00:00.159991 Performance: 69.829 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:52:43,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459600 91920 159.07 -174.72 17434 -17609 -17609 -0.00093339 -0.00046669 0.00072385 8.2548e+05 2024-05-09 01:52:59,258 INFO [main.py:798]
{rank 0/64} MD step = 459700 step time: 00:00:00.157716 Performance: 69.829 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:53:05,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459700 91940 159.87 -364.81 17522 -17887 -17887 -0.00080957 -0.00079052 0.00050955 8.2567e+05 2024-05-09 01:53:20,976 INFO [main.py:798]
{rank 0/64} MD step = 459800 step time: 00:00:00.162147 Performance: 69.831 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:53:31,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459800 91960 158.77 -400.18 17401 -17801 -17801 -0.00068575 -0.00081909 0.00072385 8.2588e+05 2024-05-09 01:53:47,790 INFO [main.py:798]
{rank 0/64} MD step = 459900 step time: 00:00:00.161626 Performance: 69.829 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:53:53,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459900 91980 161.08 55.586 17655 -17599 -17599 -0.00045717 -0.00089529 0.00072385 8.2608e+05 2024-05-09 01:54:09,312 INFO [main.py:798]
{rank 0/64} MD step = 460000 step time: 00:00:00.160503 Performance: 69.831 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:54:18,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460000 92000 159.28 -401.28 17458 -17859 -17859 -0.00083814 -0.000781 0.00049527 8.2622e+05 2024-05-09 01:54:34,903 INFO [main.py:798]
{rank 0/64} MD step = 460100 step time: 00:00:00.160086 Performance: 69.831 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:54:43,227 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460100 92020 161.46 97.054 17697 -17600 -17600 -0.00060956 -0.00030478 0.00068575 8.2646e+05 2024-05-09 01:54:59,872 INFO [main.py:798]
{rank 0/64} MD step = 460200 step time: 00:00:00.155829 Performance: 69.831 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:55:05,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460200 92040 161.2 -22.571 17668 -17691 -17691 -0.000781 -0.000781 0.00060956 8.2662e+05 2024-05-09 01:55:21,580 INFO [main.py:798]
{rank 0/64} MD step = 460300 step time: 00:00:00.153542 Performance: 69.833 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:55:28,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460300 92060 162.04 198.18 17760 -17562 -17562 -0.00064766 -0.00076195 0.00041907 8.2681e+05 2024-05-09 01:55:44,268 INFO [main.py:798]
{rank 0/64} MD step = 460400 step time: 00:00:00.157569 Performance: 69.834 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:55:50,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460400 92080 160.73 -260.77 17616 -17877 -17877 -0.00025716 -0.00030478 0.00064766 8.2698e+05 2024-05-09 01:56:06,561 INFO [main.py:798]
{rank 0/64} MD step = 460500 step time: 00:00:00.150702 Performance: 69.835 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:56:12,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460500 92100 159.57 -284.5 17489 -17774 -17774 -0.0010286 -0.00019049 0.00080005 8.2717e+05 2024-05-09 01:56:27,909 INFO [main.py:798]
{rank 0/64} MD step = 460600 step time: 00:00:00.152347 Performance: 69.837 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 01:56:55,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460600 92120 159.91 -387.44 17526 -17913 -17913 -0.00073337 -0.00038097 0.00057146 8.2731e+05 2024-05-09 01:57:10,974 INFO [main.py:798]
{rank 0/64} MD step = 460700 step time: 00:00:00.148406 Performance: 69.826 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:57:19,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460700 92140 160.57 -259.14 17599 -17858 -17858 -0.00072385 -0.00089529 0.00091434 8.2744e+05 2024-05-09 01:57:35,449 INFO [main.py:798]
{rank 0/64} MD step = 460800 step time: 00:00:00.148710 Performance: 69.826 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:57:43,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460800 92160 158.3 -139.07 17350 -17489 -17489 -0.00097148 -0.00049527 0.00076195 8.277e+05 2024-05-09 01:57:59,481 INFO [main.py:798]
{rank 0/64} MD step = 460900 step time: 00:00:00.160767 Performance: 69.827 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:58:07,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460900 92180 159.76 -146.74 17510 -17657 -17657 -0.00081909 -0.00023811 0.00088576 8.2784e+05 2024-05-09 01:58:23,174 INFO [main.py:798]
{rank 0/64} MD step = 461000 step time: 00:00:00.164607 Performance: 69.827 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:58:31,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461000 92200 160.27 -138.05 17566 -17704 -17704 -0.00047622 -0.00036193 0.00049527 8.2808e+05 2024-05-09 01:58:47,866 INFO [main.py:798]
{rank 0/64} MD step = 461100 step time: 00:00:00.160194 Performance: 69.827 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:58:55,281 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461100 92220 159.11 -403.04 17439 -17842 -17842 -0.00059051 -0.00057146 0.00064766 8.2824e+05 2024-05-09 01:59:10,839 INFO [main.py:798]
{rank 0/64} MD step = 461200 step time: 00:00:00.153865 Performance: 69.829 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:59:18,206 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461200 92240 160.93 -4.3148 17638 -17643 -17643 -0.00080005 -0.00062861 0.00055241 8.2847e+05 2024-05-09 01:59:34,487 INFO [main.py:798]
{rank 0/64} MD step = 461300 step time: 00:00:00.157416 Performance: 69.829 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 01:59:40,487 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461300 92260 157.69 -364.8 17283 -17648 -17648 -0.00072385 -0.00087624 0.00060956 8.286e+05 2024-05-09 01:59:56,706 INFO [main.py:798]
{rank 0/64} MD step = 461400 step time: 00:00:00.170952 Performance: 69.831 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:00:03,043 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461400 92280 160.03 -259.45 17540 -17799 -17799 -0.00060956 -0.00060956 0.00072385 8.2875e+05 2024-05-09 02:00:19,866 INFO [main.py:798]
{rank 0/64} MD step = 461500 step time: 00:00:00.174282 Performance: 69.832 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:00:30,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461500 92300 158.6 -349.77 17382 -17732 -17732 -0.00076195 -0.0006667 0.00076195 8.2895e+05 2024-05-09 02:00:46,677 INFO [main.py:798]
{rank 0/64} MD step = 461600 step time: 00:00:00.166261 Performance: 69.830 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:00:53,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461600 92320 158.05 -221.17 17322 -17543 -17543 -0.00045717 -0.00087624 0.00057146 8.2913e+05 2024-05-09 02:01:09,768 INFO [main.py:798]
{rank 0/64} MD step = 461700 step time: 00:00:00.160702 Performance: 69.831 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:01:17,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461700 92340 158.97 -366 17423 -17789 -17789 -0.00095243 -0.00053336 0.00087624 8.2925e+05 2024-05-09 02:01:33,716 INFO [main.py:798]
{rank 0/64} MD step = 461800 step time: 00:00:00.147382 Performance: 69.832 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:01:41,046 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461800 92360 159.09 -256.76 17436 -17693 -17693 -0.00057146 -0.00051431 0.00045717 8.2945e+05 2024-05-09 02:01:58,280 INFO [main.py:798]
{rank 0/64} MD step = 461900 step time: 00:00:00.142833 Performance: 69.832 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:02:04,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461900 92380 159.37 -57.606 17467 -17525 -17525 -0.00081909 -0.00060956 0.00049527 8.2966e+05 2024-05-09 02:02:20,668 INFO [main.py:798]
{rank 0/64} MD step = 462000 step time: 00:00:00.159441 Performance: 69.833 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:02:31,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462000 92400 160.29 -58.848 17568 -17626 -17626 -0.00091434 -0.00091434 0.00099053 8.2983e+05 2024-05-09 02:02:49,270 INFO [main.py:798]
{rank 0/64} MD step = 462100 step time: 00:00:00.136444 Performance: 69.831 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:03:25,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462100 92420 158.91 -357.04 17417 -17774 -17774 -0.00073337 -0.00076195 0.00094291 8.3e+05 2024-05-09 02:03:41,469 INFO [main.py:798]
{rank 0/64} MD step = 462200 step time: 00:00:00.175960 Performance: 69.814 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:04:08,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462200 92440 158.42 -307.2 17363 -17670 -17670 -0.00034288 -0.00068575 0.00085719 8.3024e+05 2024-05-09 02:04:24,840 INFO [main.py:798]
{rank 0/64} MD step = 462300 step time: 00:00:00.153891 Performance: 69.803 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:04:33,688 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462300 92460 159.93 -210.62 17529 -17739 -17739 -0.00072385 -0.00083814 0.00068575 8.3036e+05 2024-05-09 02:04:52,914 INFO [main.py:798]
{rank 0/64} MD step = 462400 step time: 00:00:00.158103 Performance: 69.801 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:05:02,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462400 92480 159.45 -329.02 17476 -17805 -17805 -0.00083814 -0.00068575 0.00057146 8.3054e+05 2024-05-09 02:05:18,804 INFO [main.py:798]
{rank 0/64} MD step = 462500 step time: 00:00:00.156175 Performance: 69.800 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:05:34,957 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462500 92500 160.04 45.253 17541 -17496 -17496 -0.00068575 -0.0006667 0.00049527 8.3075e+05 2024-05-09 02:05:50,599 INFO [main.py:798]
{rank 0/64} MD step = 462600 step time: 00:00:00.155930 Performance: 69.796 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:06:00,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462600 92520 158.86 -175.86 17412 -17587 -17587 -0.00051431 -0.00034288 0.00035716 8.3092e+05 2024-05-09 02:06:16,483 INFO [main.py:798]
{rank 0/64} MD step = 462700 step time: 00:00:00.152729 Performance: 69.795 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:06:28,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462700 92540 160.38 -116.72 17578 -17694 -17694 -0.00041907 -0.00051431 0.00043812 8.3107e+05 2024-05-09 02:06:43,635 INFO [main.py:798]
{rank 0/64} MD step = 462800 step time: 00:00:00.156503 Performance: 69.794 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:06:51,041 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462800 92560 158.72 -431.34 17396 -17828 -17828 -0.00068575 -0.00045717 0.00097148 8.3123e+05 2024-05-09 02:07:06,539 INFO [main.py:798]
{rank 0/64} MD step = 462900 step time: 00:00:00.154051 Performance: 69.795 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:07:19,539 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462900 92580 160.11 -274.37 17548 -17823 -17823 -0.00045717 -0.00065718 0.00037145 8.3139e+05 2024-05-09 02:07:34,992 INFO [main.py:798]
{rank 0/64} MD step = 463000 step time: 00:00:00.156903 Performance: 69.793 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:07:40,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463000 92600 162.5 123.94 17810 -17686 -17686 -0.00080005 -0.00088576 0.0003905 8.3154e+05 2024-05-09 02:07:56,131 INFO [main.py:798]
{rank 0/64} MD step = 463100 step time: 00:00:00.158235 Performance: 69.795 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:08:03,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463100 92620 161.77 87.14 17730 -17643 -17643 -0.00057146 -0.00064766 0.0007429 8.3175e+05 2024-05-09 02:08:18,746 INFO [main.py:798]
{rank 0/64} MD step = 463200 step time: 00:00:00.149673 Performance: 69.796 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:08:26,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463200 92640 159.11 -164.39 17439 -17604 -17604 -0.0009191 -0.00068575 0.00059051 8.3195e+05 2024-05-09 02:08:42,748 INFO [main.py:798]
{rank 0/64} MD step = 463300 step time: 00:00:00.177984 Performance: 69.797 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:08:48,676 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463300 92660 159.67 -83.524 17501 -17584 -17584 -0.00068575 -0.00030478 0.00026668 8.3213e+05 2024-05-09 02:09:04,702 INFO [main.py:798]
{rank 0/64} MD step = 463400 step time: 00:00:00.166619 Performance: 69.798 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:09:10,277 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463400 92680 160.86 -18.619 17631 -17649 -17649 -0.00045717 -0.00091434 0.00053336 8.3227e+05 2024-05-09 02:09:26,245 INFO [main.py:798]
{rank 0/64} MD step = 463500 step time: 00:00:00.185947 Performance: 69.800 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:09:32,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463500 92700 159.51 -429.21 17483 -17912 -17912 -0.00057146 -0.00034288 0.00026668 8.325e+05 2024-05-09 02:09:48,288 INFO [main.py:798]
{rank 0/64} MD step = 463600 step time: 00:00:00.161681 Performance: 69.802 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:09:56,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463600 92720 159.7 -155.65 17503 -17659 -17659 -0.000781 -0.00091434 0.00045717 8.3265e+05 2024-05-09 02:10:12,337 INFO [main.py:798]
{rank 0/64} MD step = 463700 step time: 00:00:00.160716 Performance: 69.802 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:10:20,120 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463700 92740 160.07 -244.87 17544 -17789 -17789 -0.00068575 -0.00064766 0.00076195 8.3284e+05 2024-05-09 02:10:36,080 INFO [main.py:798]
{rank 0/64} MD step = 463800 step time: 00:00:00.167126 Performance: 69.803 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:10:41,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463800 92760 161.8 122.85 17734 -17611 -17611 -0.00052384 -0.00062861 0.00072385 8.3306e+05 2024-05-09 02:10:57,334 INFO [main.py:798]
{rank 0/64} MD step = 463900 step time: 00:00:00.161571 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:11:07,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463900 92780 160.48 50.23 17589 -17539 -17539 -0.00049527 -0.00083814 0.00091434 8.3323e+05 2024-05-09 02:11:22,968 INFO [main.py:798]
{rank 0/64} MD step = 464000 step time: 00:00:00.163375 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:11:32,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464000 92800 160.8 19.515 17624 -17604 -17604 -0.00030478 -0.0006667 0.00053336 8.3342e+05 2024-05-09 02:11:47,855 INFO [main.py:798]
{rank 0/64} MD step = 464100 step time: 00:00:00.161502 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:11:53,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464100 92820 162.88 118.42 17852 -17733 -17733 -0.00030478 -0.00068575 0.00076195 8.3354e+05 2024-05-09 02:12:09,483 INFO [main.py:798]
{rank 0/64} MD step = 464200 step time: 00:00:00.167898 Performance: 69.806 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:12:15,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464200 92840 161.78 180.92 17732 -17551 -17551 -0.00049527 -0.00019049 0.00038097 8.3376e+05 2024-05-09 02:12:31,751 INFO [main.py:798]
{rank 0/64} MD step = 464300 step time: 00:00:00.166557 Performance: 69.808 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:12:37,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464300 92860 162.22 376.65 17780 -17403 -17403 -0.00041907 -0.00060956 0.0010286 8.3394e+05 2024-05-09 02:12:53,552 INFO [main.py:798]
{rank 0/64} MD step = 464400 step time: 00:00:00.163129 Performance: 69.810 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:12:59,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464400 92880 160.76 -21.326 17620 -17641 -17641 -0.00081909 -0.00043812 0.00064766 8.3407e+05 2024-05-09 02:13:15,739 INFO [main.py:798]
{rank 0/64} MD step = 464500 step time: 00:00:00.166845 Performance: 69.811 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:13:21,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464500 92900 157.69 -494.34 17283 -17777 -17777 -0.00058099 -0.00072385 0.00072385 8.3422e+05 2024-05-09 02:13:37,165 INFO [main.py:798]
{rank 0/64} MD step = 464600 step time: 00:00:00.160826 Performance: 69.813 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:13:44,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464600 92920 161.27 75.61 17676 -17600 -17600 -0.00083814 -0.00060956 0.0010191 8.3433e+05 2024-05-09 02:14:00,238 INFO [main.py:798]
{rank 0/64} MD step = 464700 step time: 00:00:00.158379 Performance: 69.814 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:14:09,713 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464700 92940 160.85 -70.126 17629 -17699 -17699 -0.00030478 -0.00093339 0.00082862 8.3449e+05 2024-05-09 02:14:26,848 INFO [main.py:798]
{rank 0/64} MD step = 464800 step time: 00:00:00.167740 Performance: 69.813 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:14:37,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464800 92960 159.71 -118.23 17504 -17622 -17622 -0.0007048 -0.0006667 0.00062861 8.3467e+05 2024-05-09 02:14:53,659 INFO [main.py:798]
{rank 0/64} MD step = 464900 step time: 00:00:00.159838 Performance: 69.812 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:14:59,584 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464900 92980 159.69 -294.83 17502 -17797 -17797 -0.00034288 -0.00057146 0.00072385 8.3479e+05 2024-05-09 02:15:15,609 INFO [main.py:798]
{rank 0/64} MD step = 465000 step time: 00:00:00.154688 Performance: 69.814 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:15:22,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465000 93000 160.19 -309.18 17557 -17867 -17867 -0.00068575 -0.00024763 0.00048098 8.35e+05 2024-05-09 02:15:38,404 INFO [main.py:798]
{rank 0/64} MD step = 465100 step time: 00:00:00.166261 Performance: 69.815 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:15:46,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465100 93020 160.64 135.43 17606 -17470 -17470 -0.00062861 -0.00053336 0.0007048 8.3518e+05 2024-05-09 02:16:02,644 INFO [main.py:798]
{rank 0/64} MD step = 465200 step time: 00:00:00.169347 Performance: 69.815 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:16:08,495 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465200 93040 159.51 -188.07 17482 -17670 -17670 -0.00099053 -0.00080005 0.00083814 8.3533e+05 2024-05-09 02:16:24,421 INFO [main.py:798]
{rank 0/64} MD step = 465300 step time: 00:00:00.155717 Performance: 69.817 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:16:34,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465300 93060 160.41 -68.963 17581 -17650 -17650 -0.00064766 -0.00038097 0.00069528 8.3562e+05 2024-05-09 02:16:51,392 INFO [main.py:798]
{rank 0/64} MD step = 465400 step time: 00:00:00.156691 Performance: 69.816 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:17:00,536 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465400 93080 161.44 41.734 17694 -17652 -17652 -0.00049527 -0.00065718 0.00060956 8.3578e+05 2024-05-09 02:17:16,635 INFO [main.py:798]
{rank 0/64} MD step = 465500 step time: 00:00:00.153483 Performance: 69.815 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:17:24,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465500 93100 160.92 -71.937 17636 -17708 -17708 -0.00060956 -0.0005667 0.00030478 8.3596e+05 2024-05-09 02:17:40,389 INFO [main.py:798]
{rank 0/64} MD step = 465600 step time: 00:00:00.161401 Performance: 69.816 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:17:47,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465600 93120 158.08 -168.77 17326 -17494 -17494 -0.00083814 -0.00051431 0.00053336 8.3621e+05 2024-05-09 02:18:03,841 INFO [main.py:798]
{rank 0/64} MD step = 465700 step time: 00:00:00.156700 Performance: 69.817 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:18:10,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465700 93140 160.07 -59.83 17544 -17604 -17604 -0.00068575 -0.00064766 0.0007048 8.3634e+05 2024-05-09 02:18:26,583 INFO [main.py:798]
{rank 0/64} MD step = 465800 step time: 00:00:00.151668 Performance: 69.818 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:18:33,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465800 93160 160.25 -161.74 17564 -17726 -17726 -0.00072385 -0.00034288 0.00037145 8.365e+05 2024-05-09 02:18:49,848 INFO [main.py:798]
{rank 0/64} MD step = 465900 step time: 00:00:00.148984 Performance: 69.819 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:18:58,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465900 93180 160.06 -90.343 17543 -17633 -17633 -0.00053336 -0.00049527 0.0007429 8.3673e+05 2024-05-09 02:19:14,281 INFO [main.py:798]
{rank 0/64} MD step = 466000 step time: 00:00:00.150181 Performance: 69.819 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:19:22,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466000 93200 161.3 -91.004 17679 -17770 -17770 -0.00065718 -0.00062861 0.000781 8.3693e+05 2024-05-09 02:19:37,939 INFO [main.py:798]
{rank 0/64} MD step = 466100 step time: 00:00:00.152669 Performance: 69.820 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:19:44,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466100 93220 158.42 -471.87 17363 -17835 -17835 -0.00057146 -0.00082862 0.0006667 8.3709e+05 2024-05-09 02:20:00,507 INFO [main.py:798]
{rank 0/64} MD step = 466200 step time: 00:00:00.150970 Performance: 69.821 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:20:08,153 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466200 93240 157.55 -558.02 17268 -17826 -17826 -0.00053336 -0.00072385 0.00060956 8.3726e+05 2024-05-09 02:20:24,099 INFO [main.py:798]
{rank 0/64} MD step = 466300 step time: 00:00:00.142941 Performance: 69.822 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:20:32,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466300 93260 158.42 -351.12 17363 -17714 -17714 -0.00072385 -0.00053336 0.000781 8.3741e+05 2024-05-09 02:20:48,585 INFO [main.py:798]
{rank 0/64} MD step = 466400 step time: 00:00:00.165601 Performance: 69.822 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:20:55,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466400 93280 163.43 155.62 17912 -17756 -17756 -0.00053336 -0.00030478 0.00064766 8.3763e+05 2024-05-09 02:21:10,588 INFO [main.py:798]
{rank 0/64} MD step = 466500 step time: 00:00:00.156145 Performance: 69.824 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:21:16,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466500 93300 158.93 -223.91 17419 -17643 -17643 -0.00046669 -0.00062861 0.00041907 8.3783e+05 2024-05-09 02:21:32,929 INFO [main.py:798]
{rank 0/64} MD step = 466600 step time: 00:00:00.164563 Performance: 69.825 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:21:39,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466600 93320 159.72 -41.688 17505 -17547 -17547 -0.00091434 -0.00080005 -0.00011429 8.3803e+05 2024-05-09 02:21:55,014 INFO [main.py:798]
{rank 0/64} MD step = 466700 step time: 00:00:00.157494 Performance: 69.827 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:22:08,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466700 93340 161.43 45.734 17693 -17647 -17647 -0.00059051 -0.00063813 0.00059051 8.3812e+05 2024-05-09 02:22:24,050 INFO [main.py:798]
{rank 0/64} MD step = 466800 step time: 00:00:00.165897 Performance: 69.824 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:22:31,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466800 93360 160.75 -42.051 17618 -17660 -17660 -0.00068575 -0.00076195 0.00047622 8.3835e+05 2024-05-09 02:22:47,669 INFO [main.py:798]
{rank 0/64} MD step = 466900 step time: 00:00:00.165821 Performance: 69.825 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:23:16,905 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466900 93380 161.75 -44.342 17728 -17773 -17773 -0.00041907 -0.00064766 0.00060956 8.385e+05 2024-05-09 02:23:32,818 INFO [main.py:798]
{rank 0/64} MD step = 467000 step time: 00:00:00.161663 Performance: 69.812 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:23:39,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467000 93400 160.74 -146.47 17618 -17764 -17764 -0.00064766 -0.00059051 0.00060956 8.3868e+05 2024-05-09 02:23:55,397 INFO [main.py:798]
{rank 0/64} MD step = 467100 step time: 00:00:00.164491 Performance: 69.814 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:24:19,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467100 93420 160.74 -67.795 17617 -17685 -17685 -0.00085719 -0.00060956 0.00060956 8.3889e+05 2024-05-09 02:24:36,002 INFO [main.py:798]
{rank 0/64} MD step = 467200 step time: 00:00:00.173007 Performance: 69.804 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:24:43,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467200 93440 159.13 -285.42 17441 -17727 -17727 -0.00076195 -0.00091434 0.00053336 8.3909e+05 2024-05-09 02:24:59,035 INFO [main.py:798]
{rank 0/64} MD step = 467300 step time: 00:00:00.159218 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:25:10,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467300 93460 160.76 -16.569 17619 -17636 -17636 -0.00038097 -0.00057146 0.00044764 8.3927e+05 2024-05-09 02:25:26,149 INFO [main.py:798]
{rank 0/64} MD step = 467400 step time: 00:00:00.144781 Performance: 69.804 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:25:33,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467400 93480 159.64 -305.91 17497 -17803 -17803 -0.00068575 -0.00057146 0.00045717 8.3943e+05 2024-05-09 02:25:49,666 INFO [main.py:798]
{rank 0/64} MD step = 467500 step time: 00:00:00.162913 Performance: 69.804 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:25:57,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467500 93500 158.81 -370.17 17406 -17776 -17776 -0.00054289 -0.0007429 0.00087624 8.3963e+05 2024-05-09 02:26:13,866 INFO [main.py:798]
{rank 0/64} MD step = 467600 step time: 00:00:00.162927 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:26:26,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467600 93520 160.95 -11.055 17641 -17652 -17652 -0.000781 -0.00060956 0.00080005 8.3982e+05 2024-05-09 02:26:44,188 INFO [main.py:798]
{rank 0/64} MD step = 467700 step time: 00:00:00.171228 Performance: 69.801 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:26:51,033 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467700 93540 158.6 -449.02 17382 -17831 -17831 -0.00072385 -0.00068575 0.00057146 8.4004e+05 2024-05-09 02:27:07,117 INFO [main.py:798]
{rank 0/64} MD step = 467800 step time: 00:00:00.167480 Performance: 69.803 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:27:14,125 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467800 93560 162.01 108.7 17757 -17648 -17648 0.00022858 -0.0007048 0.00068575 8.4023e+05 2024-05-09 02:27:30,191 INFO [main.py:798]
{rank 0/64} MD step = 467900 step time: 00:00:00.168047 Performance: 69.804 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:27:36,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467900 93580 162.05 54.942 17761 -17706 -17706 -0.00089529 -0.00055241 7.6195e-05 8.4035e+05 2024-05-09 02:27:52,142 INFO [main.py:798]
{rank 0/64} MD step = 468000 step time: 00:00:00.161324 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:28:01,635 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468000 93600 161.74 -8.3088 17727 -17735 -17735 -0.00076195 -0.00064766 0.00075242 8.4053e+05 2024-05-09 02:28:17,526 INFO [main.py:798]
{rank 0/64} MD step = 468100 step time: 00:00:00.162564 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:28:25,775 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468100 93620 160.32 -349.02 17571 -17920 -17920 -0.00085719 -0.00095243 0.0006667 8.4077e+05 2024-05-09 02:28:41,602 INFO [main.py:798]
{rank 0/64} MD step = 468200 step time: 00:00:00.162267 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:28:48,654 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468200 93640 161.68 102.56 17720 -17618 -17618 -0.00038097 -0.00091434 0.00038097 8.4097e+05 2024-05-09 02:29:04,444 INFO [main.py:798]
{rank 0/64} MD step = 468300 step time: 00:00:00.164230 Performance: 69.806 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:29:10,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468300 93660 159.66 -76.357 17498 -17575 -17575 -0.00043812 -0.00030478 0.00091434 8.4117e+05 2024-05-09 02:29:25,650 INFO [main.py:798]
{rank 0/64} MD step = 468400 step time: 00:00:00.154408 Performance: 69.809 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:29:47,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468400 93680 160.63 -183.25 17605 -17788 -17788 -0.00064766 -0.00049527 0.00099053 8.4133e+05 2024-05-09 02:30:02,592 INFO [main.py:798]
{rank 0/64} MD step = 468500 step time: 00:00:00.160987 Performance: 69.801 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:30:10,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468500 93700 162.05 356.99 17760 -17403 -17403 -0.00062861 -0.00022858 0.000781 8.4154e+05 2024-05-09 02:30:25,462 INFO [main.py:798]
{rank 0/64} MD step = 468600 step time: 00:00:00.164529 Performance: 69.802 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:30:33,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468600 93720 160.59 -97.346 17601 -17698 -17698 -0.00057146 -0.00045717 0.00053336 8.4171e+05 2024-05-09 02:30:48,591 INFO [main.py:798]
{rank 0/64} MD step = 468700 step time: 00:00:00.172973 Performance: 69.803 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:30:59,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468700 93740 160.05 -239.14 17542 -17781 -17781 -0.00095243 -0.00028573 0.00044764 8.419e+05 2024-05-09 02:31:15,961 INFO [main.py:798]
{rank 0/64} MD step = 468800 step time: 00:00:00.164674 Performance: 69.802 ns/day 0.344 hours/ns 4.039 steps/s 2024-05-09 02:31:23,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468800 93760 162.32 -44.379 17791 -17835 -17835 -0.00059051 -0.00048574 0.00068575 8.4205e+05 2024-05-09 02:31:39,010 INFO [main.py:798]
{rank 0/64} MD step = 468900 step time: 00:00:00.168248 Performance: 69.803 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:31:44,320 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468900 93780 158.71 -337.36 17395 -17733 -17733 -0.00026668 -0.0010572 0.00036193 8.4222e+05 2024-05-09 02:31:59,926 INFO [main.py:798]
{rank 0/64} MD step = 469000 step time: 00:00:00.162036 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:32:08,095 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469000 93800 159.38 -395.57 17468 -17864 -17864 -0.00057146 -0.0006667 0.0010667 8.4237e+05 2024-05-09 02:32:24,611 INFO [main.py:798]
{rank 0/64} MD step = 469100 step time: 00:00:00.158332 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:32:34,970 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469100 93820 161.77 13.026 17730 -17717 -17717 -0.00083814 -0.00055241 0.00057146 8.4259e+05 2024-05-09 02:32:51,185 INFO [main.py:798]
{rank 0/64} MD step = 469200 step time: 00:00:00.157198 Performance: 69.804 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:33:00,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469200 93840 156.45 -543.52 17147 -17691 -17691 -0.00047622 -0.00040955 0.00068575 8.4275e+05 2024-05-09 02:33:16,219 INFO [main.py:798]
{rank 0/64} MD step = 469300 step time: 00:00:00.161707 Performance: 69.804 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:33:22,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469300 93860 159.42 -255.77 17473 -17728 -17728 -0.00087624 -0.00045717 0.00091434 8.4295e+05 2024-05-09 02:33:38,642 INFO [main.py:798]
{rank 0/64} MD step = 469400 step time: 00:00:00.157587 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:33:46,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469400 93880 159.4 -238.45 17471 -17709 -17709 -0.00049527 -0.00047622 0.00050479 8.4307e+05 2024-05-09 02:34:02,562 INFO [main.py:798]
{rank 0/64} MD step = 469500 step time: 00:00:00.164470 Performance: 69.806 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:34:10,706 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469500 93900 160.66 19.3 17608 -17589 -17589 -0.00072385 -0.00068575 0.00049527 8.4325e+05 2024-05-09 02:34:26,505 INFO [main.py:798]
{rank 0/64} MD step = 469600 step time: 00:00:00.161753 Performance: 69.806 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:34:38,449 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469600 93920 160.3 -124.53 17569 -17693 -17693 -0.00083814 -0.00059051 0.00099053 8.4338e+05 2024-05-09 02:34:54,305 INFO [main.py:798]
{rank 0/64} MD step = 469700 step time: 00:00:00.147410 Performance: 69.804 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:35:01,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469700 93940 158.64 -466.56 17387 -17854 -17854 -0.00064766 -0.00034288 0.00019049 8.4358e+05 2024-05-09 02:35:17,650 INFO [main.py:798]
{rank 0/64} MD step = 469800 step time: 00:00:00.157986 Performance: 69.805 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:35:24,135 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469800 93960 161.08 18.745 17655 -17636 -17636 -0.00076195 -0.00047622 0.00060956 8.4382e+05 2024-05-09 02:35:40,249 INFO [main.py:798]
{rank 0/64} MD step = 469900 step time: 00:00:00.159305 Performance: 69.807 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:35:46,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469900 93980 161.01 -191.21 17647 -17838 -17838 -0.00091434 -0.0007429 0.00044764 8.4401e+05 2024-05-09 02:36:02,925 INFO [main.py:798]
{rank 0/64} MD step = 470000 step time: 00:00:00.156690 Performance: 69.808 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:36:10,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470000 94000 159.81 -381.66 17516 -17897 -17897 -0.00095243 -0.00072385 0.00080005 8.4413e+05 2024-05-09 02:36:26,569 INFO [main.py:798]
{rank 0/64} MD step = 470100 step time: 00:00:00.163754 Performance: 69.809 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:36:33,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470100 94020 158.62 -126.62 17385 -17511 -17511 -0.00068575 -0.00089529 0.00049527 8.4437e+05 2024-05-09 02:36:50,029 INFO [main.py:798]
{rank 0/64} MD step = 470200 step time: 00:00:00.160942 Performance: 69.809 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:36:55,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470200 94040 157.9 -473.64 17306 -17779 -17779 -0.00045717 -0.00067623 0.00041907 8.4452e+05 2024-05-09 02:37:12,407 INFO [main.py:798]
{rank 0/64} MD step = 470300 step time: 00:00:00.161723 Performance: 69.811 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:37:26,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470300 94060 158.15 -506.85 17333 -17840 -17840 -0.00057146 -0.00068575 0.00047622 8.447e+05 2024-05-09 02:37:41,918 INFO [main.py:798]
{rank 0/64} MD step = 470400 step time: 00:00:00.164171 Performance: 69.808 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:37:49,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470400 94080 161.85 -39.679 17739 -17778 -17778 -0.00083814 -0.00095243 0.00095243 8.4487e+05 2024-05-09 02:38:05,588 INFO [main.py:798]
{rank 0/64} MD step = 470500 step time: 00:00:00.160563 Performance: 69.809 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:38:11,973 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470500 94100 159.25 -379.02 17454 -17833 -17833 -0.00083814 -0.00083814 -0.00030954 8.4509e+05 2024-05-09 02:38:27,681 INFO [main.py:798]
{rank 0/64} MD step = 470600 step time: 00:00:00.150972 Performance: 69.810 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:38:34,300 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470600 94120 158.35 -368.3 17355 -17723 -17723 -0.00028573 -0.00055241 0.00076195 8.4527e+05 2024-05-09 02:38:50,428 INFO [main.py:798]
{rank 0/64} MD step = 470700 step time: 00:00:00.155951 Performance: 69.811 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:38:57,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470700 94140 160.34 -253.68 17574 -17828 -17828 -0.0007429 -0.00057146 0.00058099 8.4544e+05 2024-05-09 02:39:12,842 INFO [main.py:798]
{rank 0/64} MD step = 470800 step time: 00:00:00.152501 Performance: 69.813 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:39:18,548 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470800 94160 159.47 -84.674 17479 -17563 -17563 -0.000781 -0.00053336 -0.00011429 8.4564e+05 2024-05-09 02:39:34,593 INFO [main.py:798]
{rank 0/64} MD step = 470900 step time: 00:00:00.155193 Performance: 69.815 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:39:40,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470900 94180 162.48 69.361 17808 -17738 -17738 -0.00055241 -0.00049527 0.00076195 8.458e+05 2024-05-09 02:39:56,203 INFO [main.py:798]
{rank 0/64} MD step = 471000 step time: 00:00:00.161886 Performance: 69.816 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:40:01,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471000 94200 159.29 -431.85 17458 -17890 -17890 -0.00071433 -0.0010096 0.00064766 8.46e+05 2024-05-09 02:40:18,082 INFO [main.py:798]
{rank 0/64} MD step = 471100 step time: 00:00:00.150265 Performance: 69.818 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:40:22,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471100 94220 160.7 -127.03 17613 -17740 -17740 -0.00057146 -0.00072385 0.00048574 8.4619e+05 2024-05-09 02:40:39,195 INFO [main.py:798]
{rank 0/64} MD step = 471200 step time: 00:00:00.150055 Performance: 69.820 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:40:45,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471200 94240 159.85 107.75 17520 -17412 -17412 -0.00064766 -0.00053336 0.00032383 8.464e+05 2024-05-09 02:41:01,875 INFO [main.py:798]
{rank 0/64} MD step = 471300 step time: 00:00:00.148254 Performance: 69.822 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:41:09,717 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471300 94260 162.34 77.528 17793 -17716 -17716 -0.00060956 -0.000781 0.00099053 8.4654e+05 2024-05-09 02:41:26,018 INFO [main.py:798]
{rank 0/64} MD step = 471400 step time: 00:00:00.146326 Performance: 69.822 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:41:32,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471400 94280 157.17 -693.4 17226 -17919 -17919 -0.00045717 -0.00053336 0.00057146 8.467e+05 2024-05-09 02:41:48,969 INFO [main.py:798]
{rank 0/64} MD step = 471500 step time: 00:00:00.148030 Performance: 69.823 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:41:55,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471500 94300 158.85 -508.87 17410 -17919 -17919 -0.00053336 -0.00053336 0.00062861 8.4687e+05 2024-05-09 02:42:11,655 INFO [main.py:798]
{rank 0/64} MD step = 471600 step time: 00:00:00.155240 Performance: 69.824 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:42:17,368 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471600 94320 160.56 -142.06 17598 -17740 -17740 -0.00049527 -0.00086195 0.00061908 8.471e+05 2024-05-09 02:42:33,465 INFO [main.py:798]
{rank 0/64} MD step = 471700 step time: 00:00:00.158965 Performance: 69.826 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:42:40,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471700 94340 159.62 -167.19 17495 -17662 -17662 -0.00057146 -0.00049527 0.00053336 8.473e+05 2024-05-09 02:42:56,646 INFO [main.py:798]
{rank 0/64} MD step = 471800 step time: 00:00:00.169091 Performance: 69.827 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:43:16,253 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471800 94360 160.82 -51.454 17626 -17678 -17678 -0.00095243 -0.0010286 0.00055241 8.4743e+05 2024-05-09 02:43:32,636 INFO [main.py:798]
{rank 0/64} MD step = 471900 step time: 00:00:00.157593 Performance: 69.820 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:43:40,232 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 471900 94380 160.27 -211.37 17566 -17778 -17778 -0.00036193 -0.00091434 0.00091434 8.4762e+05 2024-05-09 02:43:56,006 INFO [main.py:798]
{rank 0/64} MD step = 472000 step time: 00:00:00.160404 Performance: 69.821 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:44:07,165 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472000 94400 160.92 82.075 17637 -17555 -17555 -0.00080005 -0.00091434 0.00091434 8.4781e+05 2024-05-09 02:44:24,150 INFO [main.py:798]
{rank 0/64} MD step = 472100 step time: 00:00:00.169337 Performance: 69.819 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:44:29,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472100 94420 159.5 -4.2427 17481 -17486 -17486 -0.00080957 -0.00076195 0.00045717 8.4801e+05 2024-05-09 02:44:45,418 INFO [main.py:798]
{rank 0/64} MD step = 472200 step time: 00:00:00.152735 Performance: 69.821 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:45:03,414 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472200 94440 158.89 -265.52 17414 -17680 -17680 -0.00068575 -0.00091434 0.00038097 8.4817e+05 2024-05-09 02:45:19,268 INFO [main.py:798]
{rank 0/64} MD step = 472300 step time: 00:00:00.156767 Performance: 69.816 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:45:30,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472300 94460 160.45 -39.727 17586 -17625 -17625 -0.00041907 -0.00064766 0.00069528 8.4835e+05 2024-05-09 02:45:45,876 INFO [main.py:798]
{rank 0/64} MD step = 472400 step time: 00:00:00.169605 Performance: 69.815 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:45:54,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472400 94480 160.93 9.275 17638 -17629 -17629 -0.00049527 -0.00043812 0.00053336 8.4856e+05 2024-05-09 02:46:10,842 INFO [main.py:798]
{rank 0/64} MD step = 472500 step time: 00:00:00.166068 Performance: 69.814 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:46:18,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472500 94500 161.16 -37.823 17663 -17701 -17701 -0.00085719 -0.00059051 0.00068575 8.487e+05 2024-05-09 02:46:35,068 INFO [main.py:798]
{rank 0/64} MD step = 472600 step time: 00:00:00.164765 Performance: 69.815 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:46:43,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472600 94520 161.26 77.384 17675 -17597 -17597 -0.00038097 -0.00041907 0.00038097 8.4887e+05 2024-05-09 02:47:07,024 INFO [main.py:798]
{rank 0/64} MD step = 472700 step time: 00:00:00.161653 Performance: 69.810 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:47:16,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472700 94540 161.63 29.47 17715 -17686 -17686 -0.00038097 -0.00083814 0.00047622 8.4906e+05 2024-05-09 02:47:32,854 INFO [main.py:798]
{rank 0/64} MD step = 472800 step time: 00:00:00.157050 Performance: 69.810 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:47:39,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472800 94560 161.03 -38.235 17650 -17688 -17688 -0.00083814 -0.00041907 0.0007429 8.4925e+05 2024-05-09 02:47:55,204 INFO [main.py:798]
{rank 0/64} MD step = 472900 step time: 00:00:00.164603 Performance: 69.811 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:48:00,952 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472900 94580 161.07 -131.83 17653 -17785 -17785 -0.00059051 -0.00060003 0.00087624 8.4942e+05 2024-05-09 02:48:16,656 INFO [main.py:798]
{rank 0/64} MD step = 473000 step time: 00:00:00.153896 Performance: 69.813 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:48:24,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473000 94600 157.84 -684.12 17300 -17984 -17984 -0.00060956 -0.00045717 0.00076195 8.4957e+05 2024-05-09 02:48:39,894 INFO [main.py:798]
{rank 0/64} MD step = 473100 step time: 00:00:00.160062 Performance: 69.814 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:48:45,233 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473100 94620 157.34 -484.12 17244 -17728 -17728 -0.00068575 -0.00048574 0.00057146 8.4974e+05 2024-05-09 02:49:01,224 INFO [main.py:798]
{rank 0/64} MD step = 473200 step time: 00:00:00.161333 Performance: 69.816 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:49:07,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473200 94640 158.71 -338.05 17395 -17733 -17733 -0.00060956 -0.0010572 0.00053336 8.4993e+05 2024-05-09 02:49:23,144 INFO [main.py:798]
{rank 0/64} MD step = 473300 step time: 00:00:00.165778 Performance: 69.818 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:49:29,687 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473300 94660 159.28 -374.57 17457 -17832 -17832 -0.00068575 -0.00041907 0.00083814 8.501e+05 2024-05-09 02:49:45,607 INFO [main.py:798]
{rank 0/64} MD step = 473400 step time: 00:00:00.154023 Performance: 69.819 ns/day 0.344 hours/ns 4.040 steps/s 2024-05-09 02:49:51,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473400 94680 160.81 -258.53 17625 -17884 -17884 -0.0007429 -0.00049527 0.00068099 8.5027e+05 2024-05-09 02:50:07,848 INFO [main.py:798]
{rank 0/64} MD step = 473500 step time: 00:00:00.162044 Performance: 69.821 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:50:13,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473500 94700 159.37 18.519 17467 -17449 -17449 -0.00083814 -0.00053336 0.00041907 8.5045e+05 2024-05-09 02:50:30,090 INFO [main.py:798]
{rank 0/64} MD step = 473600 step time: 00:00:00.160786 Performance: 69.822 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:50:36,720 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473600 94720 158.46 -263.11 17368 -17631 -17631 -0.00072385 -0.00082862 0.00051431 8.5061e+05 2024-05-09 02:50:52,533 INFO [main.py:798]
{rank 0/64} MD step = 473700 step time: 00:00:00.163500 Performance: 69.824 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:50:59,389 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473700 94740 161.17 -171.51 17664 -17836 -17836 -0.00057146 -0.00060956 0.00040955 8.5081e+05 2024-05-09 02:51:15,353 INFO [main.py:798]
{rank 0/64} MD step = 473800 step time: 00:00:00.160707 Performance: 69.825 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:51:23,198 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473800 94760 160.14 17.769 17551 -17533 -17533 -0.00057146 -0.00099053 0.00049527 8.5104e+05 2024-05-09 02:51:39,202 INFO [main.py:798]
{rank 0/64} MD step = 473900 step time: 00:00:00.165878 Performance: 69.825 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:51:45,679 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 473900 94780 159.57 -231.15 17489 -17720 -17720 -0.00026668 -0.00072385 0.00080957 8.5116e+05 2024-05-09 02:52:01,651 INFO [main.py:798]
{rank 0/64} MD step = 474000 step time: 00:00:00.161487 Performance: 69.827 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:52:08,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474000 94800 158.17 -328.23 17336 -17664 -17664 -0.00072385 -0.00068575 0.00061908 8.5137e+05 2024-05-09 02:52:24,749 INFO [main.py:798]
{rank 0/64} MD step = 474100 step time: 00:00:00.166886 Performance: 69.828 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:52:32,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474100 94820 160.9 -107.91 17635 -17743 -17743 -0.00083814 -0.00072385 0.00057146 8.5151e+05 2024-05-09 02:52:48,668 INFO [main.py:798]
{rank 0/64} MD step = 474200 step time: 00:00:00.164796 Performance: 69.828 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:52:54,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474200 94840 155.84 -605.66 17080 -17686 -17686 -0.00043812 -0.00064766 0.00053336 8.5163e+05 2024-05-09 02:53:10,870 INFO [main.py:798]
{rank 0/64} MD step = 474300 step time: 00:00:00.160039 Performance: 69.830 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:53:16,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474300 94860 157.36 -792.34 17246 -18039 -18039 -0.0010286 -0.00041907 0.0006667 8.5188e+05 2024-05-09 02:53:31,764 INFO [main.py:798]
{rank 0/64} MD step = 474400 step time: 00:00:00.160847 Performance: 69.832 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:53:37,162 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474400 94880 158.88 -327.3 17414 -17741 -17741 -0.00091434 -0.00099053 0.00061908 8.5209e+05 2024-05-09 02:53:52,706 INFO [main.py:798]
{rank 0/64} MD step = 474500 step time: 00:00:00.155745 Performance: 69.834 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:53:58,918 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474500 94900 159.38 -180.28 17468 -17648 -17648 -0.00087624 -0.00057146 0.00049527 8.5227e+05 2024-05-09 02:54:14,596 INFO [main.py:798]
{rank 0/64} MD step = 474600 step time: 00:00:00.155483 Performance: 69.836 ns/day 0.344 hours/ns 4.041 steps/s 2024-05-09 02:54:20,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474600 94920 161.65 30.759 17717 -17687 -17687 -0.00060956 -0.00050955 0.00036193 8.5247e+05 2024-05-09 02:54:37,008 INFO [main.py:798]
{rank 0/64} MD step = 474700 step time: 00:00:00.159873 Performance: 69.837 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:54:43,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474700 94940 158.47 -318.44 17368 -17687 -17687 -0.00076195 -0.00089529 0.00051431 8.5267e+05 2024-05-09 02:54:59,234 INFO [main.py:798]
{rank 0/64} MD step = 474800 step time: 00:00:00.164430 Performance: 69.839 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:55:06,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474800 94960 160.48 -7.2222 17589 -17596 -17596 -0.00053336 -0.00060956 0.00059051 8.5287e+05 2024-05-09 02:55:22,531 INFO [main.py:798]
{rank 0/64} MD step = 474900 step time: 00:00:00.157381 Performance: 69.840 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:55:29,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 474900 94980 159.72 -156.39 17505 -17662 -17662 -0.00076195 -0.00076195 0.00049527 8.5305e+05 2024-05-09 02:55:44,809 INFO [main.py:798]
{rank 0/64} MD step = 475000 step time: 00:00:00.160206 Performance: 69.841 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:55:52,240 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475000 95000 159.51 -322.33 17483 -17805 -17805 -0.00055241 -0.00053336 0.00060003 8.5319e+05 2024-05-09 02:56:08,255 INFO [main.py:798]
{rank 0/64} MD step = 475100 step time: 00:00:00.162928 Performance: 69.842 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:56:15,204 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475100 95020 160.03 -22.917 17539 -17562 -17562 -0.00083814 -0.00072385 0.0004286 8.5341e+05 2024-05-09 02:56:30,838 INFO [main.py:798]
{rank 0/64} MD step = 475200 step time: 00:00:00.161053 Performance: 69.843 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:56:42,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475200 95040 161.95 -26.086 17750 -17776 -17776 -0.00057146 -0.00099053 0.00049527 8.5355e+05 2024-05-09 02:56:58,213 INFO [main.py:798]
{rank 0/64} MD step = 475300 step time: 00:00:00.160317 Performance: 69.841 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:57:04,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475300 95060 159.54 -263.4 17486 -17749 -17749 -0.00064766 -0.00041907 0.00068575 8.5377e+05 2024-05-09 02:57:21,162 INFO [main.py:798]
{rank 0/64} MD step = 475400 step time: 00:00:00.160684 Performance: 69.843 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:57:27,112 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475400 95080 158.96 -430.38 17423 -17853 -17853 -0.00083814 -0.00057146 0.00045717 8.5393e+05 2024-05-09 02:57:43,396 INFO [main.py:798]
{rank 0/64} MD step = 475500 step time: 00:00:00.163233 Performance: 69.844 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:57:50,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475500 95100 162.64 41.222 17825 -17784 -17784 -0.00072385 -0.00019049 0.00053336 8.5408e+05 2024-05-09 02:58:05,987 INFO [main.py:798]
{rank 0/64} MD step = 475600 step time: 00:00:00.161424 Performance: 69.845 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:58:12,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475600 95120 160.67 -199.98 17609 -17809 -17809 -0.00059051 -0.00043812 0.0010286 8.5429e+05 2024-05-09 02:58:28,905 INFO [main.py:798]
{rank 0/64} MD step = 475700 step time: 00:00:00.156274 Performance: 69.846 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:58:34,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475700 95140 162.34 106.85 17793 -17686 -17686 -0.00047622 -0.00043812 0.00034288 8.5447e+05 2024-05-09 02:58:50,803 INFO [main.py:798]
{rank 0/64} MD step = 475800 step time: 00:00:00.161353 Performance: 69.848 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:58:57,519 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475800 95160 160.9 -34.013 17635 -17669 -17669 -0.00083814 -0.00051431 0.00049527 8.5464e+05 2024-05-09 02:59:13,262 INFO [main.py:798]
{rank 0/64} MD step = 475900 step time: 00:00:00.160544 Performance: 69.849 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:59:19,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475900 95180 160.06 -89.188 17543 -17632 -17632 -0.00068575 -0.00080005 0.00085719 8.5482e+05 2024-05-09 02:59:35,033 INFO [main.py:798]
{rank 0/64} MD step = 476000 step time: 00:00:00.160841 Performance: 69.851 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 02:59:40,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476000 95200 159.08 -209.7 17436 -17645 -17645 -0.00095243 -0.00089529 0.00053336 8.5499e+05 2024-05-09 02:59:56,790 INFO [main.py:798]
{rank 0/64} MD step = 476100 step time: 00:00:00.164628 Performance: 69.853 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 03:00:03,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476100 95220 160.69 83.592 17612 -17529 -17529 -0.00095243 -0.00064766 0.00049527 8.5517e+05 2024-05-09 03:00:19,489 INFO [main.py:798]
{rank 0/64} MD step = 476200 step time: 00:00:00.162580 Performance: 69.854 ns/day 0.344 hours/ns 4.042 steps/s 2024-05-09 03:00:25,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476200 95240 159.21 -311.68 17450 -17761 -17761 -0.00051431 -0.00041907 7.6195e-05 8.5535e+05 2024-05-09 03:00:41,808 INFO [main.py:798]
{rank 0/64} MD step = 476300 step time: 00:00:00.159483 Performance: 69.856 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:00:49,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476300 95260 158.93 -558.8 17419 -17978 -17978 -0.0007048 -0.00080005 0.00068575 8.5548e+05 2024-05-09 03:01:05,344 INFO [main.py:798]
{rank 0/64} MD step = 476400 step time: 00:00:00.162055 Performance: 69.856 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:01:11,711 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476400 95280 160.02 -261.74 17538 -17800 -17800 -0.00091434 -0.00068575 0.0007048 8.5566e+05 2024-05-09 03:01:27,651 INFO [main.py:798]
{rank 0/64} MD step = 476500 step time: 00:00:00.155965 Performance: 69.858 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:01:35,418 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476500 95300 160.22 -305.41 17560 -17865 -17865 -0.00071433 -0.00095243 0.00071433 8.5584e+05 2024-05-09 03:01:50,961 INFO [main.py:798]
{rank 0/64} MD step = 476600 step time: 00:00:00.148258 Performance: 69.859 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:01:57,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476600 95320 160.72 -56.875 17615 -17672 -17672 -0.00060003 -0.00064766 0.00028573 8.5608e+05 2024-05-09 03:02:13,620 INFO [main.py:798]
{rank 0/64} MD step = 476700 step time: 00:00:00.156840 Performance: 69.860 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:02:21,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476700 95340 160.89 -140.32 17634 -17774 -17774 -0.00047622 -0.00083814 0.00060956 8.5628e+05 2024-05-09 03:02:37,269 INFO [main.py:798]
{rank 0/64} MD step = 476800 step time: 00:00:00.166753 Performance: 69.860 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:02:45,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476800 95360 160.17 41.769 17555 -17513 -17513 -0.0007429 -0.00073337 0.00076195 8.5645e+05 2024-05-09 03:03:01,669 INFO [main.py:798]
{rank 0/64} MD step = 476900 step time: 00:00:00.158554 Performance: 69.861 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:03:07,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476900 95380 160.27 -297.62 17566 -17864 -17864 -0.00095243 -0.00076195 0.00091434 8.5662e+05 2024-05-09 03:03:23,901 INFO [main.py:798]
{rank 0/64} MD step = 477000 step time: 00:00:00.164420 Performance: 69.862 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:03:29,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477000 95400 159.29 -228.15 17458 -17686 -17686 -0.00087624 -0.00095243 0.00063813 8.5681e+05 2024-05-09 03:03:45,714 INFO [main.py:798]
{rank 0/64} MD step = 477100 step time: 00:00:00.154762 Performance: 69.864 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:03:53,024 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477100 95420 157.91 -392.16 17307 -17699 -17699 -0.00061908 -0.00060003 0.00076195 8.5695e+05 2024-05-09 03:04:09,385 INFO [main.py:798]
{rank 0/64} MD step = 477200 step time: 00:00:00.158669 Performance: 69.865 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:04:17,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477200 95440 160.22 55.613 17561 -17505 -17505 -0.00083814 -0.00034288 0.000781 8.5714e+05 2024-05-09 03:04:35,089 INFO [main.py:798]
{rank 0/64} MD step = 477300 step time: 00:00:00.158136 Performance: 69.864 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:04:42,093 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477300 95460 159.02 -236.96 17428 -17665 -17665 -0.0007429 -0.00059051 0.00053336 8.5733e+05 2024-05-09 03:04:58,425 INFO [main.py:798]
{rank 0/64} MD step = 477400 step time: 00:00:00.158235 Performance: 69.865 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:05:13,146 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477400 95480 159.01 -296.6 17428 -17725 -17725 -0.00047622 -0.00053336 0.0007429 8.5751e+05 2024-05-09 03:05:29,076 INFO [main.py:798]
{rank 0/64} MD step = 477500 step time: 00:00:00.156705 Performance: 69.861 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:05:35,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477500 95500 160.93 -18.031 17639 -17657 -17657 -0.00068575 -0.00080005 0.00076195 8.5767e+05 2024-05-09 03:05:51,429 INFO [main.py:798]
{rank 0/64} MD step = 477600 step time: 00:00:00.156068 Performance: 69.863 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:05:59,395 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477600 95520 159.54 -392.65 17485 -17878 -17878 -0.00088576 -0.0007429 0.00095243 8.578e+05 2024-05-09 03:06:15,371 INFO [main.py:798]
{rank 0/64} MD step = 477700 step time: 00:00:00.155803 Performance: 69.863 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:06:21,672 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477700 95540 159.22 -196.79 17451 -17648 -17648 -0.00096196 -0.00060956 0.00076195 8.5804e+05 2024-05-09 03:06:37,747 INFO [main.py:798]
{rank 0/64} MD step = 477800 step time: 00:00:00.160743 Performance: 69.865 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:06:48,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477800 95560 161.31 -53.394 17680 -17733 -17733 -0.00041907 -0.00064766 0.00076195 8.5828e+05 2024-05-09 03:07:04,119 INFO [main.py:798]
{rank 0/64} MD step = 477900 step time: 00:00:00.149424 Performance: 69.864 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:07:10,799 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477900 95580 159.7 -290.24 17503 -17793 -17793 -0.00087624 -0.0007429 0.00079052 8.584e+05 2024-05-09 03:07:26,886 INFO [main.py:798]
{rank 0/64} MD step = 478000 step time: 00:00:00.149149 Performance: 69.865 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:07:34,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478000 95600 161.15 121.29 17662 -17541 -17541 -0.00064766 -0.00028573 0.00038097 8.5861e+05 2024-05-09 03:07:49,363 INFO [main.py:798]
{rank 0/64} MD step = 478100 step time: 00:00:00.136369 Performance: 69.866 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:07:57,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478100 95620 159.06 -312.87 17433 -17746 -17746 -0.00080005 -0.00045717 0.00060956 8.5872e+05 2024-05-09 03:08:13,316 INFO [main.py:798]
{rank 0/64} MD step = 478200 step time: 00:00:00.174355 Performance: 69.867 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:08:21,235 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478200 95640 160.45 -219.84 17586 -17806 -17806 -0.00064766 -0.00085719 0.00083814 8.5886e+05 2024-05-09 03:08:37,436 INFO [main.py:798]
{rank 0/64} MD step = 478300 step time: 00:00:00.159184 Performance: 69.867 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:08:44,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478300 95660 160.15 -247.44 17553 -17800 -17800 -0.00060003 -0.00081909 0.00068575 8.5905e+05 2024-05-09 03:09:00,371 INFO [main.py:798]
{rank 0/64} MD step = 478400 step time: 00:00:00.162076 Performance: 69.868 ns/day 0.344 hours/ns 4.043 steps/s 2024-05-09 03:09:06,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478400 95680 159.54 -48.994 17486 -17535 -17535 -0.00051431 -0.0003524 0.00068575 8.5931e+05 2024-05-09 03:09:22,849 INFO [main.py:798]
{rank 0/64} MD step = 478500 step time: 00:00:00.163824 Performance: 69.869 ns/day 0.343 hours/ns 4.043 steps/s 2024-05-09 03:09:28,264 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478500 95700 160.25 121.4 17564 -17443 -17443 -0.00099053 -0.00095243 0.00030478 8.5945e+05 2024-05-09 03:09:44,575 INFO [main.py:798]
{rank 0/64} MD step = 478600 step time: 00:00:00.166849 Performance: 69.871 ns/day 0.343 hours/ns 4.043 steps/s 2024-05-09 03:09:50,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478600 95720 160.39 -184.34 17579 -17763 -17763 -0.00038097 -0.0007048 0.00068575 8.5958e+05 2024-05-09 03:10:05,666 INFO [main.py:798]
{rank 0/64} MD step = 478700 step time: 00:00:00.150482 Performance: 69.873 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:10:11,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478700 95740 161.14 202.09 17661 -17459 -17459 -0.00095243 -0.00099053 0.00068575 8.5979e+05 2024-05-09 03:10:27,543 INFO [main.py:798]
{rank 0/64} MD step = 478800 step time: 00:00:00.164277 Performance: 69.875 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:10:36,417 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478800 95760 159.33 -427.75 17463 -17891 -17891 -0.00017144 -0.00079052 0.00091434 8.599e+05 2024-05-09 03:10:52,254 INFO [main.py:798]
{rank 0/64} MD step = 478900 step time: 00:00:00.159435 Performance: 69.875 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:11:02,386 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478900 95780 161.62 -77.266 17713 -17790 -17790 -0.00091434 -0.00076195 0.00072385 8.6008e+05 2024-05-09 03:11:17,924 INFO [main.py:798]
{rank 0/64} MD step = 479000 step time: 00:00:00.156816 Performance: 69.874 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:11:24,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479000 95800 157.3 -338.74 17240 -17579 -17579 -0.00068575 -0.00061908 0.00059051 8.6027e+05 2024-05-09 03:11:40,702 INFO [main.py:798]
{rank 0/64} MD step = 479100 step time: 00:00:00.159353 Performance: 69.876 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:11:48,139 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479100 95820 162.7 236.27 17833 -17596 -17596 -0.00028573 -0.00083814 0.00034288 8.6042e+05 2024-05-09 03:12:03,821 INFO [main.py:798]
{rank 0/64} MD step = 479200 step time: 00:00:00.159022 Performance: 69.876 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:12:11,021 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479200 95840 159.76 -52.968 17510 -17563 -17563 -0.000781 -0.00022858 0.00060956 8.6063e+05 2024-05-09 03:12:26,572 INFO [main.py:798]
{rank 0/64} MD step = 479300 step time: 00:00:00.160229 Performance: 69.878 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:12:35,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479300 95860 157.58 -364.44 17271 -17636 -17636 -0.00053336 -0.00082862 0.00081909 8.6081e+05 2024-05-09 03:12:51,543 INFO [main.py:798]
{rank 0/64} MD step = 479400 step time: 00:00:00.167483 Performance: 69.877 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:13:07,415 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479400 95880 159.52 -169.29 17484 -17653 -17653 -0.00022858 -0.00064766 0.00068575 8.6101e+05 2024-05-09 03:13:24,787 INFO [main.py:798]
{rank 0/64} MD step = 479500 step time: 00:00:00.160887 Performance: 69.872 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:13:32,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479500 95900 160.1 -12.357 17547 -17560 -17560 -0.00045717 -0.00060956 0.00096196 8.6118e+05 2024-05-09 03:13:48,565 INFO [main.py:798]
{rank 0/64} MD step = 479600 step time: 00:00:00.156248 Performance: 69.873 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:13:56,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479600 95920 158.97 -293.66 17424 -17717 -17717 -0.00062861 -0.00064766 0.00068575 8.6139e+05 2024-05-09 03:14:11,714 INFO [main.py:798]
{rank 0/64} MD step = 479700 step time: 00:00:00.154826 Performance: 69.874 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:14:23,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479700 95940 161.38 -154.9 17688 -17842 -17842 -0.00051431 -0.00061908 0.00055241 8.6153e+05 2024-05-09 03:14:39,809 INFO [main.py:798]
{rank 0/64} MD step = 479800 step time: 00:00:00.155675 Performance: 69.872 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:14:49,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479800 95960 158.78 -355.84 17402 -17758 -17758 -0.00069528 -0.00064766 0.00084767 8.6171e+05 2024-05-09 03:15:05,517 INFO [main.py:798]
{rank 0/64} MD step = 479900 step time: 00:00:00.156115 Performance: 69.871 ns/day 0.343 hours/ns 4.043 steps/s 2024-05-09 03:15:14,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479900 95980 159.97 -225.47 17533 -17758 -17758 -0.0010096 -0.00076195 0.00051431 8.619e+05 2024-05-09 03:15:30,457 INFO [main.py:798]
{rank 0/64} MD step = 480000 step time: 00:00:00.166002 Performance: 69.871 ns/day 0.343 hours/ns 4.043 steps/s 2024-05-09 03:15:35,767 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480000 96000 157.95 -497.24 17311 -17808 -17808 -0.00076195 -0.00049527 0.00051431 8.6208e+05 2024-05-09 03:15:52,005 INFO [main.py:798]
{rank 0/64} MD step = 480100 step time: 00:00:00.160316 Performance: 69.873 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:15:58,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480100 96020 158.07 -487.93 17325 -17813 -17813 -0.00087624 -0.00076195 0.00040002 8.6226e+05 2024-05-09 03:16:14,692 INFO [main.py:798]
{rank 0/64} MD step = 480200 step time: 00:00:00.161290 Performance: 69.874 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:16:21,218 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480200 96040 160.02 -309.55 17538 -17848 -17848 -0.00089529 -0.00064766 0.00083814 8.6244e+05 2024-05-09 03:16:37,152 INFO [main.py:798]
{rank 0/64} MD step = 480300 step time: 00:00:00.162268 Performance: 69.876 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:16:43,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480300 96060 157.86 -225.14 17302 -17527 -17527 -0.00080005 -0.00034288 0.00072385 8.6268e+05 2024-05-09 03:16:59,938 INFO [main.py:798]
{rank 0/64} MD step = 480400 step time: 00:00:00.166687 Performance: 69.877 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:17:10,075 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480400 96080 159.88 -203.63 17523 -17727 -17727 -0.00049527 -0.00053336 0.00062861 8.6282e+05 2024-05-09 03:17:25,955 INFO [main.py:798]
{rank 0/64} MD step = 480500 step time: 00:00:00.160663 Performance: 69.876 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:17:40,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480500 96100 158.38 -365 17358 -17723 -17723 -0.00046669 -0.00068575 0.0006667 8.6301e+05 2024-05-09 03:17:56,009 INFO [main.py:798]
{rank 0/64} MD step = 480600 step time: 00:00:00.149254 Performance: 69.873 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:18:01,358 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480600 96120 160.01 -236.46 17538 -17774 -17774 -0.000781 -0.00053336 0.00086672 8.6319e+05 2024-05-09 03:18:17,462 INFO [main.py:798]
{rank 0/64} MD step = 480700 step time: 00:00:00.156501 Performance: 69.875 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:18:28,696 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480700 96140 161.01 -50.422 17647 -17697 -17697 0.00053336 -0.00089529 0.00030478 8.6333e+05 2024-05-09 03:18:44,083 INFO [main.py:798]
{rank 0/64} MD step = 480800 step time: 00:00:00.151743 Performance: 69.874 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:18:51,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480800 96160 159.25 9.4875 17454 -17445 -17445 -0.00053336 -0.00065718 0.00020954 8.6354e+05 2024-05-09 03:19:07,244 INFO [main.py:798]
{rank 0/64} MD step = 480900 step time: 00:00:00.151653 Performance: 69.875 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:19:14,876 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480900 96180 159.11 -226.1 17439 -17665 -17665 -0.00043812 -0.00055241 0.00053336 8.637e+05 2024-05-09 03:19:30,701 INFO [main.py:798]
{rank 0/64} MD step = 481000 step time: 00:00:00.155461 Performance: 69.875 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:19:37,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481000 96200 156.27 -583.4 17127 -17711 -17711 -0.00034288 -0.00036193 0.00053336 8.6384e+05 2024-05-09 03:19:53,556 INFO [main.py:798]
{rank 0/64} MD step = 481100 step time: 00:00:00.161649 Performance: 69.877 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:19:59,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481100 96220 161.53 -61.862 17704 -17766 -17766 -0.00022858 -0.000781 0.00060956 8.64e+05 2024-05-09 03:20:15,645 INFO [main.py:798]
{rank 0/64} MD step = 481200 step time: 00:00:00.162522 Performance: 69.878 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:20:22,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481200 96240 159.55 -326.85 17487 -17814 -17814 -0.00060956 -0.00062861 0.00068575 8.6417e+05 2024-05-09 03:20:38,147 INFO [main.py:798]
{rank 0/64} MD step = 481300 step time: 00:00:00.159530 Performance: 69.879 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:20:44,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481300 96260 161.16 -81.747 17664 -17745 -17745 -0.00053336 -0.00030478 0.00045717 8.6436e+05 2024-05-09 03:20:59,991 INFO [main.py:798]
{rank 0/64} MD step = 481400 step time: 00:00:00.162334 Performance: 69.881 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:21:06,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481400 96280 157.47 -472.79 17259 -17731 -17731 -0.00058099 -0.00038097 0.00076195 8.645e+05 2024-05-09 03:21:22,206 INFO [main.py:798]
{rank 0/64} MD step = 481500 step time: 00:00:00.163177 Performance: 69.883 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:21:27,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481500 96300 158.73 -193.81 17397 -17591 -17591 -0.00072385 -0.00087624 0.00087624 8.647e+05 2024-05-09 03:21:43,702 INFO [main.py:798]
{rank 0/64} MD step = 481600 step time: 00:00:00.161324 Performance: 69.884 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:21:49,736 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481600 96320 160.59 -298.46 17600 -17899 -17899 -0.00048574 -0.00030478 0.00099053 8.6485e+05 2024-05-09 03:22:05,361 INFO [main.py:798]
{rank 0/64} MD step = 481700 step time: 00:00:00.159874 Performance: 69.886 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:22:12,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481700 96340 159.55 -251.61 17487 -17739 -17739 -0.00087624 -0.00089529 0.00053336 8.6502e+05 2024-05-09 03:22:27,863 INFO [main.py:798]
{rank 0/64} MD step = 481800 step time: 00:00:00.152318 Performance: 69.888 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:22:34,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481800 96360 162.05 -25.727 17761 -17787 -17787 -0.00089529 -0.00068575 0.00080005 8.6518e+05 2024-05-09 03:22:50,252 INFO [main.py:798]
{rank 0/64} MD step = 481900 step time: 00:00:00.148656 Performance: 69.889 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:22:57,558 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481900 96380 159.81 -127.29 17515 -17642 -17642 -0.00068575 -0.00091434 0.00071433 8.654e+05 2024-05-09 03:23:14,220 INFO [main.py:798]
{rank 0/64} MD step = 482000 step time: 00:00:00.163629 Performance: 69.889 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:23:23,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482000 96400 161.85 16.964 17739 -17722 -17722 -0.00062861 -0.00060956 0.0004286 8.6563e+05 2024-05-09 03:23:39,970 INFO [main.py:798]
{rank 0/64} MD step = 482100 step time: 00:00:00.161354 Performance: 69.889 ns/day 0.343 hours/ns 4.044 steps/s 2024-05-09 03:23:46,964 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482100 96420 162.92 147.21 17856 -17709 -17709 -0.00055241 -0.00052384 0.00091434 8.658e+05 2024-05-09 03:24:03,392 INFO [main.py:798]
{rank 0/64} MD step = 482200 step time: 00:00:00.155008 Performance: 69.890 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:24:08,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482200 96440 157.59 -686.16 17272 -17958 -17958 -0.00060956 -0.00053336 0.00057146 8.6593e+05 2024-05-09 03:24:24,959 INFO [main.py:798]
{rank 0/64} MD step = 482300 step time: 00:00:00.159753 Performance: 69.891 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:24:30,622 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482300 96460 158.77 -413.32 17402 -17815 -17815 -0.0007429 -0.0010477 0.00038097 8.6614e+05 2024-05-09 03:24:47,207 INFO [main.py:798]
{rank 0/64} MD step = 482400 step time: 00:00:00.164346 Performance: 69.893 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:24:56,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482400 96480 160.56 33.937 17597 -17563 -17563 -0.00091434 -0.0010286 0.0006667 8.6634e+05 2024-05-09 03:25:12,229 INFO [main.py:798]
{rank 0/64} MD step = 482500 step time: 00:00:00.163158 Performance: 69.893 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:25:17,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482500 96500 162.38 157.79 17797 -17639 -17639 -0.00091434 -0.00038097 0.00028573 8.6658e+05 2024-05-09 03:25:33,898 INFO [main.py:798]
{rank 0/64} MD step = 482600 step time: 00:00:00.159941 Performance: 69.894 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:25:41,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482600 96520 159.23 -273.02 17452 -17725 -17725 -0.00062861 -0.00091434 0.00049527 8.6678e+05 2024-05-09 03:25:57,364 INFO [main.py:798]
{rank 0/64} MD step = 482700 step time: 00:00:00.155470 Performance: 69.895 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:26:03,722 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482700 96540 158.58 -388.91 17380 -17769 -17769 -0.00053336 -0.0006667 0.00059051 8.6697e+05 2024-05-09 03:26:20,037 INFO [main.py:798]
{rank 0/64} MD step = 482800 step time: 00:00:00.153723 Performance: 69.896 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:26:25,523 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482800 96560 158.88 -408.5 17414 -17822 -17822 -0.00091434 -0.00083814 0.00034288 8.6715e+05 2024-05-09 03:26:41,599 INFO [main.py:798]
{rank 0/64} MD step = 482900 step time: 00:00:00.153372 Performance: 69.898 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:26:48,314 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482900 96580 160.1 -228 17547 -17775 -17775 -0.00022858 -0.00038097 0.00032383 8.6732e+05 2024-05-09 03:27:04,577 INFO [main.py:798]
{rank 0/64} MD step = 483000 step time: 00:00:00.165639 Performance: 69.899 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:27:11,597 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483000 96600 160.21 -133.27 17559 -17692 -17692 -0.00044764 -0.00045717 0.00057146 8.6748e+05 2024-05-09 03:27:28,053 INFO [main.py:798]
{rank 0/64} MD step = 483100 step time: 00:00:00.158342 Performance: 69.900 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:27:34,225 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483100 96620 160.31 -119.16 17570 -17689 -17689 -0.0003905 -0.00057146 0.00076195 8.6765e+05 2024-05-09 03:27:50,262 INFO [main.py:798]
{rank 0/64} MD step = 483200 step time: 00:00:00.169177 Performance: 69.901 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:27:57,894 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483200 96640 157.97 -449.87 17314 -17764 -17764 -0.00055241 -0.00068575 0.00051908 8.6781e+05 2024-05-09 03:28:13,414 INFO [main.py:798]
{rank 0/64} MD step = 483300 step time: 00:00:00.167063 Performance: 69.902 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:28:18,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483300 96660 159.01 -452.92 17428 -17881 -17881 -0.00026668 -0.00064766 0.00060956 8.6795e+05 2024-05-09 03:28:34,429 INFO [main.py:798]
{rank 0/64} MD step = 483400 step time: 00:00:00.162955 Performance: 69.905 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:28:40,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483400 96680 160.72 -280.27 17615 -17896 -17896 -0.00030478 -0.00059051 0.00060956 8.6814e+05 2024-05-09 03:28:56,740 INFO [main.py:798]
{rank 0/64} MD step = 483500 step time: 00:00:00.167744 Performance: 69.906 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:29:08,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483500 96700 161.26 -34.547 17674 -17708 -17708 -0.00071433 -0.00041907 0.000781 8.683e+05 2024-05-09 03:29:24,108 INFO [main.py:798]
{rank 0/64} MD step = 483600 step time: 00:00:00.169807 Performance: 69.904 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:29:31,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483600 96720 159 -171.3 17426 -17598 -17598 -0.00081909 -0.00076195 0.00053336 8.685e+05 2024-05-09 03:29:47,264 INFO [main.py:798]
{rank 0/64} MD step = 483700 step time: 00:00:00.160815 Performance: 69.905 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:29:54,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483700 96740 161.13 -11.378 17660 -17672 -17672 -0.00057146 -0.0006667 0.00044764 8.6863e+05 2024-05-09 03:30:10,460 INFO [main.py:798]
{rank 0/64} MD step = 483800 step time: 00:00:00.159100 Performance: 69.906 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:30:20,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483800 96760 159.03 -227.93 17430 -17658 -17658 -0.00087624 -0.00072385 0.00049527 8.6883e+05 2024-05-09 03:30:37,025 INFO [main.py:798]
{rank 0/64} MD step = 483900 step time: 00:00:00.148448 Performance: 69.905 ns/day 0.343 hours/ns 4.045 steps/s 2024-05-09 03:30:43,716 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483900 96780 163.17 213.58 17884 -17670 -17670 -0.00099053 -0.00045717 0.00095243 8.6898e+05 2024-05-09 03:30:59,489 INFO [main.py:798]
{rank 0/64} MD step = 484000 step time: 00:00:00.153180 Performance: 69.906 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:31:06,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484000 96800 159.22 -124.06 17451 -17575 -17575 -0.00076195 -0.00038097 0.00060956 8.6918e+05 2024-05-09 03:31:21,873 INFO [main.py:798]
{rank 0/64} MD step = 484100 step time: 00:00:00.144358 Performance: 69.908 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:31:27,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484100 96820 159.48 -132.45 17479 -17612 -17612 -0.00095243 -0.00041907 0.00057146 8.6938e+05 2024-05-09 03:31:44,376 INFO [main.py:798]
{rank 0/64} MD step = 484200 step time: 00:00:00.152728 Performance: 69.909 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:31:49,986 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484200 96840 159.97 -18.191 17533 -17551 -17551 -0.00087624 -0.00045717 0.00083814 8.6959e+05 2024-05-09 03:32:06,645 INFO [main.py:798]
{rank 0/64} MD step = 484300 step time: 00:00:00.159873 Performance: 69.911 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:32:12,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484300 96860 159.81 -326.15 17516 -17842 -17842 -0.00091434 -0.00076195 0.00057146 8.6978e+05 2024-05-09 03:32:29,374 INFO [main.py:798]
{rank 0/64} MD step = 484400 step time: 00:00:00.158786 Performance: 69.912 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:32:36,078 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484400 96880 160.25 -151.14 17564 -17715 -17715 -0.00076195 -0.00060956 0.00060956 8.6994e+05 2024-05-09 03:32:55,262 INFO [main.py:798]
{rank 0/64} MD step = 484500 step time: 00:00:00.154585 Performance: 69.911 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:33:02,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484500 96900 160.24 -275.8 17563 -17839 -17839 -0.00065718 -0.0007429 0.00057146 8.7014e+05 2024-05-09 03:33:19,039 INFO [main.py:798]
{rank 0/64} MD step = 484600 step time: 00:00:00.155573 Performance: 69.912 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:33:24,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484600 96920 162.24 32.7 17782 -17749 -17749 -0.00064766 -0.00057146 0.00072385 8.7035e+05 2024-05-09 03:33:41,001 INFO [main.py:798]
{rank 0/64} MD step = 484700 step time: 00:00:00.151925 Performance: 69.913 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:33:49,037 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484700 96940 160.88 -295.68 17633 -17929 -17929 -0.00047622 -0.00064766 0.00053336 8.705e+05 2024-05-09 03:34:05,237 INFO [main.py:798]
{rank 0/64} MD step = 484800 step time: 00:00:00.151161 Performance: 69.913 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:34:11,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484800 96960 160.85 -149.4 17629 -17779 -17779 -0.00038097 -0.00034288 0.00028573 8.7076e+05 2024-05-09 03:34:27,947 INFO [main.py:798]
{rank 0/64} MD step = 484900 step time: 00:00:00.162884 Performance: 69.915 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:34:34,485 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484900 96980 161.07 -28.988 17653 -17682 -17682 -0.00059051 -0.0007429 0.00041907 8.7092e+05 2024-05-09 03:34:51,188 INFO [main.py:798]
{rank 0/64} MD step = 485000 step time: 00:00:00.158677 Performance: 69.915 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:34:57,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485000 97000 158.75 -436.92 17399 -17836 -17836 -0.00085719 -0.00080957 0.00062861 8.7113e+05 2024-05-09 03:35:13,611 INFO [main.py:798]
{rank 0/64} MD step = 485100 step time: 00:00:00.161009 Performance: 69.917 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:35:19,793 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485100 97020 158.38 -314.94 17359 -17674 -17674 -0.00068575 -0.00055241 0.00060956 8.7127e+05 2024-05-09 03:35:36,039 INFO [main.py:798]
{rank 0/64} MD step = 485200 step time: 00:00:00.156167 Performance: 69.918 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:35:42,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485200 97040 158.53 -436.74 17375 -17812 -17812 -0.00049527 -0.0007048 0.00051431 8.7144e+05 2024-05-09 03:35:58,215 INFO [main.py:798]
{rank 0/64} MD step = 485300 step time: 00:00:00.158336 Performance: 69.920 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:36:03,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485300 97060 159.07 -400.93 17434 -17835 -17835 -0.00080005 -0.00053336 0.00083814 8.7159e+05 2024-05-09 03:36:19,160 INFO [main.py:798]
{rank 0/64} MD step = 485400 step time: 00:00:00.153428 Performance: 69.922 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:36:24,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485400 97080 159.51 -156.84 17483 -17639 -17639 -0.0006667 -0.00057146 0.00041907 8.7184e+05 2024-05-09 03:36:41,019 INFO [main.py:798]
{rank 0/64} MD step = 485500 step time: 00:00:00.153675 Performance: 69.923 ns/day 0.343 hours/ns 4.046 steps/s 2024-05-09 03:36:47,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485500 97100 160.08 -258.51 17545 -17804 -17804 -0.00060956 -0.00060956 0.00079052 8.7201e+05 2024-05-09 03:37:03,124 INFO [main.py:798]
{rank 0/64} MD step = 485600 step time: 00:00:00.147419 Performance: 69.925 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:37:09,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485600 97120 160 -219.44 17536 -17756 -17756 -0.00072385 -0.00038097 0.00040955 8.7216e+05 2024-05-09 03:37:26,078 INFO [main.py:798]
{rank 0/64} MD step = 485700 step time: 00:00:00.150155 Performance: 69.926 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:37:32,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485700 97140 159.3 -130.67 17460 -17590 -17590 -0.00038097 -0.00057146 0.00085719 8.7238e+05 2024-05-09 03:37:48,646 INFO [main.py:798]
{rank 0/64} MD step = 485800 step time: 00:00:00.154387 Performance: 69.927 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:37:55,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485800 97160 159.89 -15.773 17524 -17539 -17539 -0.00091434 -0.00041907 0.00049527 8.7254e+05 2024-05-09 03:38:11,535 INFO [main.py:798]
{rank 0/64} MD step = 485900 step time: 00:00:00.161719 Performance: 69.928 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:38:18,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485900 97180 161.54 -68.436 17705 -17773 -17773 -0.00049527 -0.00057146 0.00081909 8.7271e+05 2024-05-09 03:38:33,898 INFO [main.py:798]
{rank 0/64} MD step = 486000 step time: 00:00:00.164950 Performance: 69.930 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:38:45,908 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486000 97200 161.12 46.418 17659 -17613 -17613 -0.0006667 -0.00065718 0.00030478 8.7287e+05 2024-05-09 03:39:01,357 INFO [main.py:798]
{rank 0/64} MD step = 486100 step time: 00:00:00.160273 Performance: 69.928 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:39:07,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486100 97220 160.45 41.409 17586 -17544 -17544 -0.00093339 -0.0006667 0.00086672 8.7303e+05 2024-05-09 03:39:23,464 INFO [main.py:798]
{rank 0/64} MD step = 486200 step time: 00:00:00.168256 Performance: 69.930 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:39:30,599 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486200 97240 160.04 1.7204 17541 -17539 -17539 -0.00094291 -0.00040955 0.00057146 8.7322e+05 2024-05-09 03:39:46,521 INFO [main.py:798]
{rank 0/64} MD step = 486300 step time: 00:00:00.158912 Performance: 69.931 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:39:53,174 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486300 97260 159.68 106.76 17501 -17394 -17394 -0.0007429 -0.00089529 0.00083814 8.7342e+05 2024-05-09 03:40:09,142 INFO [main.py:798]
{rank 0/64} MD step = 486400 step time: 00:00:00.159279 Performance: 69.932 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:40:16,646 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486400 97280 161.55 49.699 17706 -17656 -17656 -0.00043812 -0.00068575 0.00057146 8.7357e+05 2024-05-09 03:40:32,709 INFO [main.py:798]
{rank 0/64} MD step = 486500 step time: 00:00:00.154943 Performance: 69.932 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:40:39,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486500 97300 161.24 34.137 17672 -17638 -17638 -0.00059051 -0.00053336 0.00072385 8.738e+05 2024-05-09 03:40:56,146 INFO [main.py:798]
{rank 0/64} MD step = 486600 step time: 00:00:00.164695 Performance: 69.933 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:41:01,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486600 97320 160.16 -153.6 17553 -17707 -17707 -0.00060956 -0.00083814 0.00076195 8.7394e+05 2024-05-09 03:41:17,511 INFO [main.py:798]
{rank 0/64} MD step = 486700 step time: 00:00:00.161253 Performance: 69.935 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:41:28,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486700 97340 161.67 -25.456 17720 -17745 -17745 -0.00053336 -0.00050479 0.00076195 8.7414e+05 2024-05-09 03:41:44,506 INFO [main.py:798]
{rank 0/64} MD step = 486800 step time: 00:00:00.172130 Performance: 69.934 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:41:50,979 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486800 97360 161.24 -279.75 17672 -17952 -17952 -0.00076195 -0.00068575 0.00051431 8.743e+05 2024-05-09 03:42:07,168 INFO [main.py:798]
{rank 0/64} MD step = 486900 step time: 00:00:00.165092 Performance: 69.935 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:42:12,860 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486900 97380 159.42 -200.39 17473 -17673 -17673 -0.00060956 -0.0007048 0.00036193 8.7451e+05 2024-05-09 03:42:28,923 INFO [main.py:798]
{rank 0/64} MD step = 487000 step time: 00:00:00.160168 Performance: 69.937 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:42:34,909 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487000 97400 158.92 -276.95 17417 -17694 -17694 -0.00049527 -0.00028573 0.00055241 8.7469e+05 2024-05-09 03:42:50,968 INFO [main.py:798]
{rank 0/64} MD step = 487100 step time: 00:00:00.164513 Performance: 69.938 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:42:57,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487100 97420 159.61 -232.94 17493 -17726 -17726 -0.00053336 -0.00097148 0.00045717 8.7484e+05 2024-05-09 03:43:13,782 INFO [main.py:798]
{rank 0/64} MD step = 487200 step time: 00:00:00.162028 Performance: 69.939 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:43:20,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487200 97440 159.71 -151.89 17504 -17656 -17656 -0.00047622 -0.00083814 0.00026668 8.7506e+05 2024-05-09 03:43:37,614 INFO [main.py:798]
{rank 0/64} MD step = 487300 step time: 00:00:00.161231 Performance: 69.940 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:43:44,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487300 97460 160.19 40.977 17557 -17516 -17516 -0.0010286 -0.00064766 0.00080005 8.7522e+05 2024-05-09 03:44:01,145 INFO [main.py:798]
{rank 0/64} MD step = 487400 step time: 00:00:00.164902 Performance: 69.941 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:44:14,703 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487400 97480 160.25 -248.37 17564 -17812 -17812 -0.00057146 -0.00080005 0.00068575 8.7539e+05 2024-05-09 03:44:31,154 INFO [main.py:798]
{rank 0/64} MD step = 487500 step time: 00:00:00.155051 Performance: 69.937 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:44:39,398 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487500 97500 158.8 -169.01 17405 -17574 -17574 -0.00055241 -0.00083814 0.00053336 8.756e+05 2024-05-09 03:44:55,404 INFO [main.py:798]
{rank 0/64} MD step = 487600 step time: 00:00:00.156342 Performance: 69.938 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:45:02,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487600 97520 160.1 -120.65 17548 -17668 -17668 -0.00091434 -0.00083814 0.00073337 8.7574e+05 2024-05-09 03:45:18,985 INFO [main.py:798]
{rank 0/64} MD step = 487700 step time: 00:00:00.152113 Performance: 69.938 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:45:25,537 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487700 97540 158.51 -256.39 17373 -17630 -17630 -0.00060956 -0.00079052 0.00094291 8.7591e+05 2024-05-09 03:45:42,032 INFO [main.py:798]
{rank 0/64} MD step = 487800 step time: 00:00:00.156504 Performance: 69.939 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:45:47,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487800 97560 160.65 -64.021 17607 -17671 -17671 -0.00051431 -0.00073337 0.00041907 8.7612e+05 2024-05-09 03:46:03,900 INFO [main.py:798]
{rank 0/64} MD step = 487900 step time: 00:00:00.159428 Performance: 69.941 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:46:13,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487900 97580 160.03 -86.268 17540 -17626 -17626 -0.00068575 -0.00049527 5.7146e-05 8.7632e+05 2024-05-09 03:46:30,133 INFO [main.py:798]
{rank 0/64} MD step = 488000 step time: 00:00:00.155396 Performance: 69.940 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:46:37,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488000 97600 161.13 -161.22 17660 -17821 -17821 -0.00045717 -0.00053336 0.00087624 8.7649e+05 2024-05-09 03:46:53,924 INFO [main.py:798]
{rank 0/64} MD step = 488100 step time: 00:00:00.148308 Performance: 69.941 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:47:01,825 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488100 97620 159.22 -424.4 17451 -17875 -17875 -0.00036193 -0.00080005 0.00051431 8.7666e+05 2024-05-09 03:47:18,125 INFO [main.py:798]
{rank 0/64} MD step = 488200 step time: 00:00:00.146935 Performance: 69.941 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:47:25,865 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488200 97640 159.16 -143.71 17445 -17588 -17588 -0.00040002 -0.00051431 0.00065718 8.7686e+05 2024-05-09 03:47:43,877 INFO [main.py:798]
{rank 0/64} MD step = 488300 step time: 00:00:00.158402 Performance: 69.940 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:47:51,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488300 97660 158.99 -258.03 17426 -17684 -17684 -0.00080005 -0.00046669 0.00091434 8.7703e+05 2024-05-09 03:48:07,456 INFO [main.py:798]
{rank 0/64} MD step = 488400 step time: 00:00:00.162145 Performance: 69.941 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:48:19,663 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488400 97680 160.99 35.779 17645 -17609 -17609 -0.0010286 -0.00068575 0.00053336 8.7722e+05 2024-05-09 03:48:35,654 INFO [main.py:798]
{rank 0/64} MD step = 488500 step time: 00:00:00.165714 Performance: 69.939 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:48:41,382 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488500 97700 158.77 -339.71 17401 -17741 -17741 -0.00095243 -0.00053336 0.00095243 8.7737e+05 2024-05-09 03:48:57,120 INFO [main.py:798]
{rank 0/64} MD step = 488600 step time: 00:00:00.152369 Performance: 69.941 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:49:02,946 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488600 97720 162.88 283.71 17852 -17568 -17568 -0.0010286 -0.00068575 0.00064766 8.7755e+05 2024-05-09 03:49:18,856 INFO [main.py:798]
{rank 0/64} MD step = 488700 step time: 00:00:00.148205 Performance: 69.943 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:49:35,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488700 97740 157.98 -486.84 17314 -17801 -17801 -0.00055241 -0.00051431 0.00038097 8.7771e+05 2024-05-09 03:49:51,288 INFO [main.py:798]
{rank 0/64} MD step = 488800 step time: 00:00:00.156764 Performance: 69.938 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:49:59,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488800 97760 162.16 179.86 17773 -17593 -17593 -0.00049527 -0.0007429 0.00049527 8.7795e+05 2024-05-09 03:50:15,671 INFO [main.py:798]
{rank 0/64} MD step = 488900 step time: 00:00:00.161714 Performance: 69.938 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:50:21,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488900 97780 159.71 -126.47 17505 -17631 -17631 -0.00022858 -0.00038097 0.00068575 8.7816e+05 2024-05-09 03:50:38,445 INFO [main.py:798]
{rank 0/64} MD step = 489000 step time: 00:00:00.162650 Performance: 69.939 ns/day 0.343 hours/ns 4.047 steps/s 2024-05-09 03:50:43,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489000 97800 159.91 -130.07 17526 -17656 -17656 -0.00064766 -0.00053336 0.0006667 8.783e+05 2024-05-09 03:51:00,412 INFO [main.py:798]
{rank 0/64} MD step = 489100 step time: 00:00:00.161119 Performance: 69.941 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:51:06,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489100 97820 160.48 -20.953 17588 -17609 -17609 -0.00049527 -0.00034288 0.0007048 8.7845e+05 2024-05-09 03:51:23,251 INFO [main.py:798]
{rank 0/64} MD step = 489200 step time: 00:00:00.165824 Performance: 69.942 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:51:29,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489200 97840 162.5 184.88 17810 -17625 -17625 -0.0010667 -0.00057146 0.00071909 8.7865e+05 2024-05-09 03:51:46,190 INFO [main.py:798]
{rank 0/64} MD step = 489300 step time: 00:00:00.177129 Performance: 69.943 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:51:53,563 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489300 97860 157.72 -680.08 17286 -17966 -17966 -0.00043812 -0.00053336 0.00040955 8.7875e+05 2024-05-09 03:52:09,736 INFO [main.py:798]
{rank 0/64} MD step = 489400 step time: 00:00:00.167955 Performance: 69.944 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:52:18,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489400 97880 161.19 -46.733 17667 -17714 -17714 -0.00080005 -0.00034288 0.00040002 8.7899e+05 2024-05-09 03:52:34,400 INFO [main.py:798]
{rank 0/64} MD step = 489500 step time: 00:00:00.151924 Performance: 69.944 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:52:44,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489500 97900 158.82 -313.71 17407 -17721 -17721 -0.00087624 -0.00068575 0.00099053 8.7913e+05 2024-05-09 03:53:00,827 INFO [main.py:798]
{rank 0/64} MD step = 489600 step time: 00:00:00.150205 Performance: 69.943 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:53:06,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489600 97920 158.59 -401.17 17382 -17783 -17783 -0.00091434 -0.00045717 0.00038097 8.7928e+05 2024-05-09 03:53:22,302 INFO [main.py:798]
{rank 0/64} MD step = 489700 step time: 00:00:00.152665 Performance: 69.945 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:53:28,826 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489700 97940 160.11 -107.57 17548 -17656 -17656 -0.00060956 -0.00080005 0.00022858 8.7947e+05 2024-05-09 03:53:44,656 INFO [main.py:798]
{rank 0/64} MD step = 489800 step time: 00:00:00.157464 Performance: 69.946 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:53:53,306 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489800 97960 161.61 -163.38 17712 -17876 -17876 -0.00072385 -0.00056194 0.00064766 8.7969e+05 2024-05-09 03:54:09,021 INFO [main.py:798]
{rank 0/64} MD step = 489900 step time: 00:00:00.158134 Performance: 69.946 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:54:20,939 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489900 97980 161.71 -18.235 17723 -17741 -17741 -0.00072385 -0.00043812 0.00038097 8.7988e+05 2024-05-09 03:54:36,965 INFO [main.py:798]
{rank 0/64} MD step = 490000 step time: 00:00:00.158933 Performance: 69.944 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:54:44,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490000 98000 159.51 -231.03 17482 -17713 -17713 -0.00090481 -0.0010667 0.00083814 8.8007e+05 2024-05-09 03:55:00,835 INFO [main.py:798]
{rank 0/64} MD step = 490100 step time: 00:00:00.156830 Performance: 69.945 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:55:09,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490100 98020 159.81 -107.15 17515 -17622 -17622 -0.00076195 -0.00095243 0.00052384 8.8022e+05 2024-05-09 03:55:25,919 INFO [main.py:798]
{rank 0/64} MD step = 490200 step time: 00:00:00.155675 Performance: 69.945 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:55:34,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490200 98040 161.63 6.3664 17715 -17709 -17709 -0.00057146 -0.00053336 0.00057146 8.8041e+05 2024-05-09 03:55:50,146 INFO [main.py:798]
{rank 0/64} MD step = 490300 step time: 00:00:00.158677 Performance: 69.945 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:55:56,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490300 98060 160.75 -164.88 17618 -17783 -17783 -0.00092386 -0.00045717 0.00064766 8.8058e+05 2024-05-09 03:56:12,306 INFO [main.py:798]
{rank 0/64} MD step = 490400 step time: 00:00:00.162808 Performance: 69.946 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:56:19,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490400 98080 161.26 -38.481 17674 -17713 -17713 -0.00049527 -0.00045717 0.00030478 8.8077e+05 2024-05-09 03:56:35,775 INFO [main.py:798]
{rank 0/64} MD step = 490500 step time: 00:00:00.163842 Performance: 69.947 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:56:44,770 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490500 98100 159.54 -518.8 17486 -18005 -18005 -0.00099053 -0.00064766 0.0006667 8.8096e+05 2024-05-09 03:57:01,304 INFO [main.py:798]
{rank 0/64} MD step = 490600 step time: 00:00:00.160684 Performance: 69.947 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:57:07,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490600 98120 157.31 -611.88 17242 -17853 -17853 -0.00068575 -0.0011048 0.00054289 8.8112e+05 2024-05-09 03:57:23,669 INFO [main.py:798]
{rank 0/64} MD step = 490700 step time: 00:00:00.151261 Performance: 69.948 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:57:33,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490700 98140 157.52 -222.45 17264 -17487 -17487 -0.00045717 -0.000781 0.0007048 8.8129e+05 2024-05-09 03:57:49,726 INFO [main.py:798]
{rank 0/64} MD step = 490800 step time: 00:00:00.152970 Performance: 69.947 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:57:57,469 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490800 98160 161.32 186.04 17681 -17495 -17495 -0.00060956 -0.0010286 0.00018096 8.8149e+05 2024-05-09 03:58:13,519 INFO [main.py:798]
{rank 0/64} MD step = 490900 step time: 00:00:00.159648 Performance: 69.948 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:58:19,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490900 98180 159.59 -312.48 17491 -17804 -17804 -0.00076195 -0.00030478 0.00064766 8.8163e+05 2024-05-09 03:58:35,890 INFO [main.py:798]
{rank 0/64} MD step = 491000 step time: 00:00:00.162917 Performance: 69.949 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:58:42,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491000 98200 161.72 31.279 17725 -17694 -17694 -0.00060956 -0.00055241 0.00043812 8.8181e+05 2024-05-09 03:58:57,986 INFO [main.py:798]
{rank 0/64} MD step = 491100 step time: 00:00:00.157569 Performance: 69.951 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:59:04,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491100 98220 160.1 -261.62 17547 -17809 -17809 -0.00080005 -0.00030478 0.00022858 8.82e+05 2024-05-09 03:59:20,141 INFO [main.py:798]
{rank 0/64} MD step = 491200 step time: 00:00:00.159721 Performance: 69.952 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:59:27,790 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491200 98240 162.23 151.53 17780 -17629 -17629 -0.0006667 -0.00057146 0.00072385 8.8218e+05 2024-05-09 03:59:43,942 INFO [main.py:798]
{rank 0/64} MD step = 491300 step time: 00:00:00.156308 Performance: 69.953 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 03:59:50,018 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491300 98260 159.45 -336.66 17476 -17813 -17813 -0.00083814 -0.00080005 0.00098101 8.8232e+05 2024-05-09 04:00:05,818 INFO [main.py:798]
{rank 0/64} MD step = 491400 step time: 00:00:00.157178 Performance: 69.954 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 04:00:15,924 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491400 98280 160.89 -31.18 17633 -17665 -17665 -0.00094767 -0.00057146 0.00038097 8.8255e+05 2024-05-09 04:00:32,006 INFO [main.py:798]
{rank 0/64} MD step = 491500 step time: 00:00:00.162314 Performance: 69.953 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 04:00:38,134 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491500 98300 161.03 -39.511 17649 -17689 -17689 -0.00060956 -0.00057146 0.00053336 8.827e+05 2024-05-09 04:00:54,300 INFO [main.py:798]
{rank 0/64} MD step = 491600 step time: 00:00:00.160122 Performance: 69.955 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 04:00:59,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491600 98320 161.87 -35.05 17741 -17776 -17776 -0.00041907 -0.00068575 0.0007048 8.8293e+05 2024-05-09 04:01:15,817 INFO [main.py:798]
{rank 0/64} MD step = 491700 step time: 00:00:00.169049 Performance: 69.957 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 04:01:25,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491700 98340 160.48 -62.195 17589 -17651 -17651 -0.00041907 -0.00057146 0.0010858 8.8316e+05 2024-05-09 04:01:41,401 INFO [main.py:798]
{rank 0/64} MD step = 491800 step time: 00:00:00.159382 Performance: 69.956 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 04:01:46,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491800 98360 158.67 -347.33 17390 -17738 -17738 -0.00091434 -0.00073814 0.00083814 8.8336e+05 2024-05-09 04:02:02,629 INFO [main.py:798]
{rank 0/64} MD step = 491900 step time: 00:00:00.161018 Performance: 69.958 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 04:02:09,022 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491900 98380 160.51 -263.77 17592 -17856 -17856 -0.00083814 -0.00089529 0.00095243 8.8354e+05 2024-05-09 04:02:25,121 INFO [main.py:798]
{rank 0/64} MD step = 492000 step time: 00:00:00.156503 Performance: 69.959 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:02:32,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492000 98400 160.04 -242.78 17540 -17783 -17783 -0.00091434 -0.00087624 0.00053336 8.8374e+05 2024-05-09 04:02:48,564 INFO [main.py:798]
{rank 0/64} MD step = 492100 step time: 00:00:00.158430 Performance: 69.960 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:02:55,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492100 98420 159.54 -22.358 17486 -17508 -17508 -0.00073337 -0.00064766 0.00068575 8.8397e+05 2024-05-09 04:03:11,234 INFO [main.py:798]
{rank 0/64} MD step = 492200 step time: 00:00:00.157679 Performance: 69.961 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:03:18,091 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492200 98440 160.87 -59.566 17632 -17692 -17692 -0.00091434 -0.00068575 0.00053336 8.8418e+05 2024-05-09 04:03:33,875 INFO [main.py:798]
{rank 0/64} MD step = 492300 step time: 00:00:00.158834 Performance: 69.962 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:03:41,208 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492300 98460 160.54 -202.53 17595 -17798 -17798 -0.00083814 -0.0006667 0.0007429 8.8436e+05 2024-05-09 04:03:56,777 INFO [main.py:798]
{rank 0/64} MD step = 492400 step time: 00:00:00.152530 Performance: 69.963 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:04:04,144 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492400 98480 158.5 -355.23 17372 -17727 -17727 -0.00060956 -0.00022858 0.00068575 8.8455e+05 2024-05-09 04:04:30,899 INFO [main.py:798]
{rank 0/64} MD step = 492500 step time: 00:00:00.168546 Performance: 69.958 ns/day 0.343 hours/ns 4.048 steps/s 2024-05-09 04:04:37,428 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492500 98500 158.39 -395.54 17360 -17755 -17755 -0.00060956 -0.00049527 0.00041907 8.8471e+05 2024-05-09 04:04:53,263 INFO [main.py:798]
{rank 0/64} MD step = 492600 step time: 00:00:00.167138 Performance: 69.959 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:04:58,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492600 98520 163.12 296.46 17879 -17582 -17582 -0.00068575 -0.00083814 0.00064766 8.8492e+05 2024-05-09 04:05:15,153 INFO [main.py:798]
{rank 0/64} MD step = 492700 step time: 00:00:00.170771 Performance: 69.961 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:05:20,981 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492700 98540 159.5 -351.97 17481 -17833 -17833 -0.00048574 -0.00099053 0.00038097 8.8509e+05 2024-05-09 04:05:36,705 INFO [main.py:798]
{rank 0/64} MD step = 492800 step time: 00:00:00.163367 Performance: 69.963 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:05:41,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492800 98560 161.02 -164.11 17648 -17813 -17813 -0.00064766 -0.00053336 0.00067623 8.8524e+05 2024-05-09 04:05:56,962 INFO [main.py:798]
{rank 0/64} MD step = 492900 step time: 00:00:00.165841 Performance: 69.965 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:06:01,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492900 98580 158.17 -114.71 17335 -17450 -17450 -0.00091434 -0.00037859 0.00043812 8.8553e+05 2024-05-09 04:06:17,726 INFO [main.py:798]
{rank 0/64} MD step = 493000 step time: 00:00:00.159856 Performance: 69.968 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:06:23,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493000 98600 160.07 -187.74 17544 -17732 -17732 -0.00038097 -0.00049527 0.00072385 8.8564e+05 2024-05-09 04:06:39,166 INFO [main.py:798]
{rank 0/64} MD step = 493100 step time: 00:00:00.159785 Performance: 69.969 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:06:45,131 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493100 98620 157.5 -463.08 17262 -17726 -17726 -0.00057146 -0.00060956 0.000781 8.8579e+05 2024-05-09 04:07:00,782 INFO [main.py:798]
{rank 0/64} MD step = 493200 step time: 00:00:00.157421 Performance: 69.971 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:07:07,581 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493200 98640 158.57 -344.8 17379 -17724 -17724 -0.00060956 -0.00062861 0.00060956 8.8598e+05 2024-05-09 04:07:23,944 INFO [main.py:798]
{rank 0/64} MD step = 493300 step time: 00:00:00.162363 Performance: 69.972 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:07:29,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493300 98660 162.9 248.88 17854 -17605 -17605 -0.00049527 -0.00053336 0.00068575 8.8619e+05 2024-05-09 04:07:45,808 INFO [main.py:798]
{rank 0/64} MD step = 493400 step time: 00:00:00.158877 Performance: 69.974 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:07:52,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493400 98680 159.66 -234.86 17499 -17734 -17734 -0.00083814 -0.00064766 0.00072385 8.8637e+05 2024-05-09 04:08:08,256 INFO [main.py:798]
{rank 0/64} MD step = 493500 step time: 00:00:00.157566 Performance: 69.975 ns/day 0.343 hours/ns 4.049 steps/s 2024-05-09 04:08:14,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493500 98700 160.24 -153.75 17562 -17716 -17716 -0.00089529 -0.00076195 0.0007429 8.8657e+05 2024-05-09 04:08:29,416 INFO [main.py:798]
{rank 0/64} MD step = 493600 step time: 00:00:00.149289 Performance: 69.977 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:08:36,557 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493600 98720 158.12 -492.49 17330 -17823 -17823 -0.00055241 -0.00053336 0.00051431 8.867e+05 2024-05-09 04:08:52,625 INFO [main.py:798]
{rank 0/64} MD step = 493700 step time: 00:00:00.157717 Performance: 69.978 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:08:58,819 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493700 98740 159.84 -177.97 17519 -17697 -17697 -0.00072385 -0.00057146 0.00095243 8.8687e+05 2024-05-09 04:09:14,944 INFO [main.py:798]
{rank 0/64} MD step = 493800 step time: 00:00:00.167872 Performance: 69.979 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:09:20,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493800 98760 155.68 -671.67 17062 -17734 -17734 -0.0007048 -0.00053336 0.00045717 8.8708e+05 2024-05-09 04:09:36,558 INFO [main.py:798]
{rank 0/64} MD step = 493900 step time: 00:00:00.164516 Performance: 69.981 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:09:42,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493900 98780 161.85 -49.864 17739 -17789 -17789 -0.00079052 -0.00076195 0.00091434 8.8721e+05 2024-05-09 04:09:59,059 INFO [main.py:798]
{rank 0/64} MD step = 494000 step time: 00:00:00.162586 Performance: 69.982 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:10:06,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494000 98800 158.05 -283.41 17322 -17606 -17606 -0.00048574 -0.00080005 0.00028573 8.874e+05 2024-05-09 04:10:22,444 INFO [main.py:798]
{rank 0/64} MD step = 494100 step time: 00:00:00.162275 Performance: 69.983 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:10:28,147 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494100 98820 161.54 42.016 17705 -17663 -17663 -0.00068575 -0.00080957 0.00072385 8.875e+05 2024-05-09 04:10:44,406 INFO [main.py:798]
{rank 0/64} MD step = 494200 step time: 00:00:00.161437 Performance: 69.985 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:10:50,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494200 98840 160.85 -68.355 17629 -17697 -17697 -0.00080005 -0.00049527 0.00017144 8.8767e+05 2024-05-09 04:11:06,797 INFO [main.py:798]
{rank 0/64} MD step = 494300 step time: 00:00:00.171529 Performance: 69.986 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:11:17,186 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494300 98860 160.06 -145.02 17542 -17687 -17687 -0.00071433 -0.0006667 0.00091434 8.8785e+05 2024-05-09 04:11:33,044 INFO [main.py:798]
{rank 0/64} MD step = 494400 step time: 00:00:00.158407 Performance: 69.985 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:11:39,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494400 98880 160.18 -106.71 17556 -17663 -17663 -0.00040002 -0.00047622 0.00068575 8.8805e+05 2024-05-09 04:11:55,211 INFO [main.py:798]
{rank 0/64} MD step = 494500 step time: 00:00:00.163040 Performance: 69.986 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:12:02,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494500 98900 158.92 -72.442 17418 -17491 -17491 -0.00085719 -0.00030478 0.0006667 8.8816e+05 2024-05-09 04:12:18,162 INFO [main.py:798]
{rank 0/64} MD step = 494600 step time: 00:00:00.159467 Performance: 69.987 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:12:25,183 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494600 98920 159.26 -343.19 17455 -17799 -17799 -0.00055241 -0.00049527 0.00083814 8.8834e+05 2024-05-09 04:12:40,860 INFO [main.py:798]
{rank 0/64} MD step = 494700 step time: 00:00:00.157055 Performance: 69.989 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:12:48,920 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494700 98940 159.22 -55.005 17451 -17506 -17506 -0.00057146 -0.00050003 0.00034288 8.8858e+05 2024-05-09 04:13:04,641 INFO [main.py:798]
{rank 0/64} MD step = 494800 step time: 00:00:00.157681 Performance: 69.989 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:13:11,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494800 98960 159.71 -364.37 17505 -17869 -17869 -0.0010286 -0.00090481 0.00049527 8.8873e+05 2024-05-09 04:13:27,530 INFO [main.py:798]
{rank 0/64} MD step = 494900 step time: 00:00:00.164564 Performance: 69.990 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:13:34,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494900 98980 159.66 -255.31 17499 -17755 -17755 -0.00047622 -0.00071433 0.00049527 8.8891e+05 2024-05-09 04:13:51,607 INFO [main.py:798]
{rank 0/64} MD step = 495000 step time: 00:00:00.153107 Performance: 69.990 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:13:57,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495000 99000 160.16 -115.71 17554 -17670 -17670 -0.00049527 -0.00076195 0.0007048 8.8905e+05 2024-05-09 04:14:14,341 INFO [main.py:798]
{rank 0/64} MD step = 495100 step time: 00:00:00.159653 Performance: 69.992 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:14:21,629 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495100 99020 160.23 -241.01 17561 -17802 -17802 -0.00083814 -0.00037145 9.5243e-05 8.8926e+05 2024-05-09 04:14:37,832 INFO [main.py:798]
{rank 0/64} MD step = 495200 step time: 00:00:00.152471 Performance: 69.992 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:14:44,779 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495200 99040 160.3 -170.78 17569 -17740 -17740 -0.00075242 -0.00052384 0.00060956 8.8941e+05 2024-05-09 04:15:01,509 INFO [main.py:798]
{rank 0/64} MD step = 495300 step time: 00:00:00.144610 Performance: 69.993 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:15:11,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495300 99060 162.59 14.357 17820 -17806 -17806 -0.00060956 -0.00047622 0.00059051 8.896e+05 2024-05-09 04:15:27,394 INFO [main.py:798]
{rank 0/64} MD step = 495400 step time: 00:00:00.150096 Performance: 69.992 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:15:36,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495400 99080 160 -103.16 17536 -17639 -17639 -0.00045717 -0.00083814 0.000781 8.898e+05 2024-05-09 04:15:52,261 INFO [main.py:798]
{rank 0/64} MD step = 495500 step time: 00:00:00.153056 Performance: 69.992 ns/day 0.343 hours/ns 4.050 steps/s 2024-05-09 04:15:59,087 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495500 99100 159.26 -288.25 17455 -17743 -17743 -0.00041907 -0.00060956 0.00080005 8.8995e+05 2024-05-09 04:16:14,747 INFO [main.py:798]
{rank 0/64} MD step = 495600 step time: 00:00:00.159627 Performance: 69.993 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:16:21,199 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495600 99120 157.82 -263.09 17297 -17560 -17560 -0.00040002 -0.00095243 0.00024763 8.9019e+05 2024-05-09 04:16:37,253 INFO [main.py:798]
{rank 0/64} MD step = 495700 step time: 00:00:00.162117 Performance: 69.995 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:16:43,097 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495700 99140 160.77 -130 17621 -17751 -17751 -0.0007429 -0.00085719 0.00051431 8.9037e+05 2024-05-09 04:16:58,498 INFO [main.py:798]
{rank 0/64} MD step = 495800 step time: 00:00:00.151825 Performance: 69.997 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:17:06,802 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495800 99160 161 -78.513 17646 -17724 -17724 -0.00060956 -0.00045717 0.00057146 8.9055e+05 2024-05-09 04:17:22,780 INFO [main.py:798]
{rank 0/64} MD step = 495900 step time: 00:00:00.155622 Performance: 69.997 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:17:30,956 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495900 99180 159.05 -98.79 17433 -17531 -17531 -0.00069528 -0.0006667 0.00026668 8.9067e+05 2024-05-09 04:17:48,734 INFO [main.py:798]
{rank 0/64} MD step = 496000 step time: 00:00:00.171040 Performance: 69.996 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:17:55,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496000 99200 158.28 -265.52 17348 -17613 -17613 -0.00083814 -0.00038097 0.00020954 8.9091e+05 2024-05-09 04:18:10,988 INFO [main.py:798]
{rank 0/64} MD step = 496100 step time: 00:00:00.163859 Performance: 69.997 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:18:17,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496100 99220 163.07 137.38 17873 -17735 -17735 -0.0007429 -0.00082862 0.00075719 8.9104e+05 2024-05-09 04:18:33,497 INFO [main.py:798]
{rank 0/64} MD step = 496200 step time: 00:00:00.165354 Performance: 69.999 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:18:43,280 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496200 99240 159.77 -415.43 17511 -17926 -17926 -0.00095243 -0.00036193 0.00041907 8.9119e+05 2024-05-09 04:18:59,394 INFO [main.py:798]
{rank 0/64} MD step = 496300 step time: 00:00:00.167597 Performance: 69.998 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:19:06,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496300 99260 163.63 246.36 17934 -17688 -17688 -0.00055241 -0.00053336 0.00082862 8.9139e+05 2024-05-09 04:19:22,218 INFO [main.py:798]
{rank 0/64} MD step = 496400 step time: 00:00:00.165755 Performance: 69.999 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:19:27,958 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496400 99280 160.49 -121.03 17590 -17711 -17711 -0.00076195 -0.00047622 0.00032383 8.9161e+05 2024-05-09 04:19:43,510 INFO [main.py:798]
{rank 0/64} MD step = 496500 step time: 00:00:00.161921 Performance: 70.001 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:19:49,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496500 99300 158.95 -342.76 17422 -17764 -17764 -0.00054289 -0.00076195 0.00099053 8.9177e+05 2024-05-09 04:20:05,647 INFO [main.py:798]
{rank 0/64} MD step = 496600 step time: 00:00:00.163149 Performance: 70.002 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:20:11,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496600 99320 158.98 -347.94 17425 -17773 -17773 -0.0006667 -0.00083814 0.00057146 8.9195e+05 2024-05-09 04:20:26,977 INFO [main.py:798]
{rank 0/64} MD step = 496700 step time: 00:00:00.159530 Performance: 70.004 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:20:32,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496700 99340 160.87 -82.963 17631 -17714 -17714 -0.00045717 -0.00053336 0.00072385 8.9215e+05 2024-05-09 04:20:48,088 INFO [main.py:798]
{rank 0/64} MD step = 496800 step time: 00:00:00.158188 Performance: 70.006 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:20:54,773 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496800 99360 163.06 320 17872 -17552 -17552 -0.00083814 -0.00060956 0.00053336 8.9231e+05 2024-05-09 04:21:09,793 INFO [main.py:798]
{rank 0/64} MD step = 496900 step time: 00:00:00.156012 Performance: 70.008 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:21:16,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496900 99380 159.38 -303.74 17469 -17773 -17773 -0.0010286 -0.00053336 0.00038097 8.9244e+05 2024-05-09 04:21:31,921 INFO [main.py:798]
{rank 0/64} MD step = 497000 step time: 00:00:00.155496 Performance: 70.010 ns/day 0.343 hours/ns 4.051 steps/s 2024-05-09 04:21:37,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497000 99400 161.53 97.442 17704 -17606 -17606 -0.00030478 -0.00060003 0.00068575 8.9263e+05 2024-05-09 04:21:53,933 INFO [main.py:798]
{rank 0/64} MD step = 497100 step time: 00:00:00.166615 Performance: 70.011 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:22:00,768 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497100 99420 160.58 -251.8 17600 -17852 -17852 -0.00097148 -0.00060956 0.00045717 8.9283e+05 2024-05-09 04:22:16,861 INFO [main.py:798]
{rank 0/64} MD step = 497200 step time: 00:00:00.151324 Performance: 70.012 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:22:22,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497200 99440 159.76 -456.79 17509 -17966 -17966 -0.00045717 -0.00087624 0.00057146 8.9294e+05 2024-05-09 04:22:39,420 INFO [main.py:798]
{rank 0/64} MD step = 497300 step time: 00:00:00.155068 Performance: 70.013 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:22:45,506 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497300 99460 158.18 -523.04 17336 -17859 -17859 -0.00053336 -0.00080005 0.00055241 8.9317e+05 2024-05-09 04:23:01,537 INFO [main.py:798]
{rank 0/64} MD step = 497400 step time: 00:00:00.158325 Performance: 70.015 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:23:07,771 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497400 99480 161.74 50.053 17727 -17677 -17677 -0.00064766 -0.00064766 0.00070956 8.9338e+05 2024-05-09 04:23:24,179 INFO [main.py:798]
{rank 0/64} MD step = 497500 step time: 00:00:00.159803 Performance: 70.016 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:23:30,755 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497500 99500 157.75 -509.31 17290 -17799 -17799 -0.00083814 -0.00049527 0.00030478 8.9353e+05 2024-05-09 04:23:46,820 INFO [main.py:798]
{rank 0/64} MD step = 497600 step time: 00:00:00.161361 Performance: 70.017 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:23:56,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497600 99520 158.79 -290.35 17404 -17694 -17694 -0.00045717 -0.00047622 0.00048098 8.9378e+05 2024-05-09 04:24:12,676 INFO [main.py:798]
{rank 0/64} MD step = 497700 step time: 00:00:00.161000 Performance: 70.016 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:24:18,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497700 99540 159.98 -460.41 17534 -17994 -17994 -0.00065718 -0.00060956 0.00049527 8.9391e+05 2024-05-09 04:24:34,482 INFO [main.py:798]
{rank 0/64} MD step = 497800 step time: 00:00:00.162774 Performance: 70.018 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:24:41,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497800 99560 158.98 -465.33 17425 -17890 -17890 -0.00057146 -0.00047622 0.00054289 8.9411e+05 2024-05-09 04:24:57,100 INFO [main.py:798]
{rank 0/64} MD step = 497900 step time: 00:00:00.162988 Performance: 70.019 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:25:03,561 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497900 99580 157.6 -415.73 17273 -17689 -17689 -0.00050479 -0.00076195 0.00038097 8.9434e+05 2024-05-09 04:25:21,109 INFO [main.py:798]
{rank 0/64} MD step = 498000 step time: 00:00:00.159814 Performance: 70.020 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:25:27,735 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498000 99600 158.97 -412.99 17424 -17837 -17837 -0.0003143 -0.00099053 0.00057146 8.9453e+05 2024-05-09 04:25:43,677 INFO [main.py:798]
{rank 0/64} MD step = 498100 step time: 00:00:00.162249 Performance: 70.021 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:25:49,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498100 99620 163.04 247.77 17870 -17622 -17622 -0.00020954 -0.00040002 0.00083814 8.947e+05 2024-05-09 04:26:05,293 INFO [main.py:798]
{rank 0/64} MD step = 498200 step time: 00:00:00.158851 Performance: 70.023 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:26:10,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498200 99640 161.87 -75.879 17741 -17817 -17817 -0.00076195 -0.00083814 0.00060003 8.9493e+05 2024-05-09 04:26:26,995 INFO [main.py:798]
{rank 0/64} MD step = 498300 step time: 00:00:00.152367 Performance: 70.024 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:26:32,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498300 99660 159.51 -204.17 17482 -17687 -17687 -0.00060956 -0.00057146 0.0010667 8.9512e+05 2024-05-09 04:26:49,145 INFO [main.py:798]
{rank 0/64} MD step = 498400 step time: 00:00:00.160162 Performance: 70.026 ns/day 0.343 hours/ns 4.052 steps/s 2024-05-09 04:26:54,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498400 99680 156.98 -442.38 17206 -17648 -17648 -0.00036193 -0.00076195 0.00091434 8.9525e+05 2024-05-09 04:27:11,009 INFO [main.py:798]
{rank 0/64} MD step = 498500 step time: 00:00:00.159578 Performance: 70.027 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:27:17,465 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498500 99700 159.24 -274.12 17453 -17727 -17727 -0.00064766 -0.00071433 0.00057146 8.9547e+05 2024-05-09 04:27:33,860 INFO [main.py:798]
{rank 0/64} MD step = 498600 step time: 00:00:00.161007 Performance: 70.028 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:27:41,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498600 99720 158.93 -416.83 17419 -17836 -17836 -0.00045241 -0.00087624 0.00057146 8.9567e+05 2024-05-09 04:27:58,578 INFO [main.py:798]
{rank 0/64} MD step = 498700 step time: 00:00:00.158198 Performance: 70.028 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:28:04,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498700 99740 160.97 -190.94 17643 -17834 -17834 -0.00091434 -0.00091434 0.00049527 8.9582e+05 2024-05-09 04:28:20,381 INFO [main.py:798]
{rank 0/64} MD step = 498800 step time: 00:00:00.142317 Performance: 70.030 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:28:32,665 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498800 99760 160.28 -197.5 17567 -17765 -17765 -0.00030478 -0.0007048 0.00083814 8.9597e+05 2024-05-09 04:28:48,961 INFO [main.py:798]
{rank 0/64} MD step = 498900 step time: 00:00:00.153162 Performance: 70.028 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:28:55,642 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498900 99780 157.67 -520.78 17281 -17802 -17802 -0.00091434 -0.00068575 0.00060956 8.9618e+05 2024-05-09 04:29:11,916 INFO [main.py:798]
{rank 0/64} MD step = 499000 step time: 00:00:00.155633 Performance: 70.029 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:29:19,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499000 99800 159.07 -439.09 17434 -17873 -17873 -0.00055241 -0.00053336 0.00083814 8.9635e+05 2024-05-09 04:29:34,201 INFO [main.py:798]
{rank 0/64} MD step = 499100 step time: 00:00:00.158569 Performance: 70.030 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:29:41,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499100 99820 160.56 -31.469 17597 -17629 -17629 -0.00045717 -0.00040955 0.0010286 8.9658e+05 2024-05-09 04:29:56,981 INFO [main.py:798]
{rank 0/64} MD step = 499200 step time: 00:00:00.149136 Performance: 70.031 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:30:04,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499200 99840 159.5 -337.78 17481 -17819 -17819 -0.00053336 -0.00093339 0.00053336 8.9671e+05 2024-05-09 04:30:20,471 INFO [main.py:798]
{rank 0/64} MD step = 499300 step time: 00:00:00.149249 Performance: 70.032 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:30:27,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499300 99860 160.47 33.143 17587 -17554 -17554 -0.0006667 -0.0006667 0.00051431 8.9693e+05 2024-05-09 04:30:43,009 INFO [main.py:798]
{rank 0/64} MD step = 499400 step time: 00:00:00.156419 Performance: 70.033 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:30:49,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499400 99880 159.53 -371.57 17485 -17856 -17856 -0.00048574 -0.00049527 0.00080005 8.9709e+05 2024-05-09 04:31:05,419 INFO [main.py:798]
{rank 0/64} MD step = 499500 step time: 00:00:00.159673 Performance: 70.034 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:31:18,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499500 99900 160.16 -103.02 17554 -17657 -17657 -0.00044764 -0.00054289 0.00038097 8.973e+05 2024-05-09 04:31:34,806 INFO [main.py:798]
{rank 0/64} MD step = 499600 step time: 00:00:00.164261 Performance: 70.032 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:31:43,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499600 99920 162.05 197.89 17761 -17563 -17563 -0.00095243 -0.00076195 0.00045717 8.9748e+05 2024-05-09 04:31:59,276 INFO [main.py:798]
{rank 0/64} MD step = 499700 step time: 00:00:00.162827 Performance: 70.032 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:32:04,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499700 99940 160.06 -44.99 17542 -17587 -17587 -0.00080005 -0.0007429 0.00034288 8.9769e+05 2024-05-09 04:32:21,193 INFO [main.py:798]
{rank 0/64} MD step = 499800 step time: 00:00:00.164784 Performance: 70.033 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:32:27,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499800 99960 162.15 62.292 17772 -17710 -17710 -0.00088576 -0.00063813 0.00045717 8.9782e+05 2024-05-09 04:32:43,804 INFO [main.py:798]
{rank 0/64} MD step = 499900 step time: 00:00:00.161864 Performance: 70.035 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:32:52,471 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 499900 99980 159.6 -256.81 17493 -17749 -17749 -0.00043812 -0.00043812 0.00076195 8.9795e+05 2024-05-09 04:33:08,490 INFO [main.py:798]
{rank 0/64} MD step = 500000 step time: 00:00:00.156139 Performance: 70.035 ns/day 0.343 hours/ns 4.053 steps/s 2024-05-09 04:33:15,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 500000 1e+05 159.18 -406.27 17446 -17853 -17853 -0.00053336 -0.00034288 0.00064766 8.9811e+05 2024-05-09 04:33:16,644 INFO [main.py:1449]
{rank 0/64} Elapsed time: 1 days 10:16:31.292418 Setup time: 00:00:15.126336 MD loop time: 1 days 10:16:16.166082