2024-05-07 18:15:16,740 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 18:15:16,743 INFO [configure_runtime.py:200] {rank 0/64} Attempting to parse config file out_tempseries_test/a=11.60/T=110/config.tomli as .toml 2024-05-07 18:15:16,745 INFO [configure_runtime.py:222] {rank 0/64} Successfully parsed out_tempseries_test/a=11.60/T=110/config.tomli as .toml file 2024-05-07 18:15:16,745 INFO [configure_runtime.py:226] {rank 0/64} Config: /cluster/work/jobs/887087/out_tempseries_test/a=11.60/T=110/config.tomli -------------------------------------------------- n_steps: 500000 time_step: 0.2 mesh_size: [376, 376, 376] sigma: 0 kappa: 1000000 dtype: None box_size: [15.08, 15.08, 15.08] n_print: 100 tau: 0.01 start_temperature: 110 target_temperature: 110 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/jobs/887087/out_tempseries_test/a=11.60/T=110/config.tomli name: monoatomic fcc lattice tags: ['mono', 'crystal', 'lattice'] n_particles: 8788 max_molecule_size: 1 n_flush: 4 thermostat_work: 0.0 initial_energy: None cancel_com_momentum: False coulombtype: None convergence_type: None pol_mixing: None dielectric_const: None conv_crit: None dielectric_type: [] self_energy: None type_charges: [] rho0: None a: None pressure: False barostat: None barostat_type: None tau_p: None n_b: None m: [] filter: lj filter_param: [1.1508, 0.1028, -0.6886, 0.2152] command_line_full: /cluster/projects/nn4654k/cascella_group/new_mgcm/HyMD-dev/hymd/__main__.py out_tempseries_test/a=11.60/T=110/config.tomli out_tempseries_test/a=11.60/T=110/input.h5 --logfile=log.txt --verbose 2 --velocity-output --destdir out_tempseries_test/a=11.60/T=110 --disable-bonds target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: H H: 1.0 2024-05-07 18:15:19,000 WARNING [input_parser.py:1152] {rank 0/64} config.n_b not specified.Defaulting to 1 2024-05-07 18:15:19,085 INFO [thermostat.py:36] {rank 0/64} Initialized 8788 velocities, target kinetic energy: 12056.136334241999, actual kinetic energy generated: 12056.136836174011 2024-05-07 18:15:20,535 INFO [main.py:252]
{rank 0/64} pfft-python processor mesh: (8, 8) 2024-05-07 18:15:32,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 110 -22374 12056 -34430 -34430 -9.5243e-05 0.00020001 0.00036669 0 2024-05-07 18:15:32,108 INFO [main.py:766]
{rank 0/64} MD step = 1 2024-05-07 18:16:11,143 INFO [main.py:798]
{rank 0/64} MD step = 100 step time: 00:00:00.415753 Performance: 44.711 ns/day 0.537 hours/ns 2.587 steps/s 2024-05-07 18:16:18,057 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 20 110.72 -14650 12135 -26785 -26785 0.002724 -0.00055241 1.9049e-05 1221.1 2024-05-07 18:16:57,893 INFO [main.py:798]
{rank 0/64} MD step = 200 step time: 00:00:00.398900 Performance: 40.488 ns/day 0.593 hours/ns 2.343 steps/s 2024-05-07 18:17:10,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 40 109.89 -15502 12044 -27546 -27546 0.0044955 -0.0016049 -0.0012763 1381.5 2024-05-07 18:17:46,035 INFO [main.py:798]
{rank 0/64} MD step = 300 step time: 00:00:00.415323 Performance: 38.837 ns/day 0.618 hours/ns 2.247 steps/s 2024-05-07 18:17:50,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 60 107.39 -16024 11770 -27794 -27794 0.0078004 -0.0021525 -0.0017906 1536.3 2024-05-07 18:18:31,740 INFO [main.py:798]
{rank 0/64} MD step = 400 step time: 00:00:00.409195 Performance: 38.575 ns/day 0.622 hours/ns 2.232 steps/s 2024-05-07 18:18:37,903 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 80 109.87 -14927 12041 -26969 -26969 0.0098291 -0.0018668 -0.0018096 1852.8 2024-05-07 18:19:17,499 INFO [main.py:798]
{rank 0/64} MD step = 500 step time: 00:00:00.385497 Performance: 38.410 ns/day 0.625 hours/ns 2.223 steps/s 2024-05-07 18:19:24,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 111.87 -14030 12261 -26291 -26291 0.012001 -0.0028573 -0.0024192 2079.7 2024-05-07 18:20:02,916 INFO [main.py:798]
{rank 0/64} MD step = 600 step time: 00:00:00.436434 Performance: 38.349 ns/day 0.626 hours/ns 2.219 steps/s 2024-05-07 18:20:07,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 120 109.09 -14156 11956 -26112 -26112 0.01501 -0.005086 -0.0033145 2337.9 2024-05-07 18:20:48,345 INFO [main.py:798]
{rank 0/64} MD step = 700 step time: 00:00:00.442323 Performance: 38.304 ns/day 0.627 hours/ns 2.217 steps/s 2024-05-07 18:20:55,110 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 140 108.07 -14152 11845 -25997 -25997 0.018553 -0.007429 -0.0017525 2532.9 2024-05-07 18:21:34,003 INFO [main.py:798]
{rank 0/64} MD step = 800 step time: 00:00:00.407052 Performance: 38.247 ns/day 0.628 hours/ns 2.213 steps/s 2024-05-07 18:21:41,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 160 108.93 -13507 11939 -25446 -25446 0.021163 -0.0098101 -0.0024382 2791.7 2024-05-07 18:22:21,130 INFO [main.py:798]
{rank 0/64} MD step = 900 step time: 00:00:00.396703 Performance: 38.065 ns/day 0.631 hours/ns 2.203 steps/s 2024-05-07 18:22:27,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 180 111.64 -12852 12236 -25088 -25088 0.025201 -0.012839 -0.001943 3001.5 2024-05-07 18:23:07,057 INFO [main.py:798]
{rank 0/64} MD step = 1000 step time: 00:00:00.388211 Performance: 38.020 ns/day 0.631 hours/ns 2.200 steps/s 2024-05-07 18:23:13,452 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 109.08 -12984 11955 -24939 -24939 0.02663 -0.015448 -0.0016287 3167.2 2024-05-07 18:23:53,147 INFO [main.py:798]
{rank 0/64} MD step = 1100 step time: 00:00:00.383746 Performance: 37.972 ns/day 0.632 hours/ns 2.197 steps/s 2024-05-07 18:23:59,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 220 110.22 -12439 12080 -24518 -24518 0.030992 -0.015658 -0.00043812 3420.8 2024-05-07 18:24:39,537 INFO [main.py:798]
{rank 0/64} MD step = 1200 step time: 00:00:00.411920 Performance: 37.910 ns/day 0.633 hours/ns 2.194 steps/s 2024-05-07 18:24:45,760 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 240 112.49 -12127 12330 -24456 -24456 0.034421 -0.014634 0.00076671 3604.4 2024-05-07 18:25:24,716 INFO [main.py:798]
{rank 0/64} MD step = 1300 step time: 00:00:00.361194 Performance: 37.936 ns/day 0.633 hours/ns 2.195 steps/s 2024-05-07 18:25:31,912 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 260 110.2 -11998 12078 -24077 -24077 0.039688 -0.01421 0.00082862 3809 2024-05-07 18:26:10,553 INFO [main.py:798]
{rank 0/64} MD step = 1400 step time: 00:00:00.365268 Performance: 37.919 ns/day 0.633 hours/ns 2.194 steps/s 2024-05-07 18:26:17,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 280 110.66 -11869 12129 -23998 -23998 0.045183 -0.013563 0.0012953 4024.3 2024-05-07 18:26:56,834 INFO [main.py:798]
{rank 0/64} MD step = 1500 step time: 00:00:00.388003 Performance: 37.880 ns/day 0.634 hours/ns 2.192 steps/s 2024-05-07 18:27:17,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 108.99 -11797 11946 -23743 -23743 0.048327 -0.012105 0.0010286 4219.5 2024-05-07 18:27:56,891 INFO [main.py:798]
{rank 0/64} MD step = 1600 step time: 00:00:00.423965 Performance: 37.145 ns/day 0.646 hours/ns 2.150 steps/s 2024-05-07 18:28:01,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 320 111.22 -11296 12190 -23486 -23486 0.052555 -0.012305 0.0017525 4415 2024-05-07 18:28:43,366 INFO [main.py:798]
{rank 0/64} MD step = 1700 step time: 00:00:00.451932 Performance: 37.148 ns/day 0.646 hours/ns 2.150 steps/s 2024-05-07 18:28:56,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 340 110.83 -11206 12147 -23353 -23353 0.057908 -0.011391 0.0017525 4631.8 2024-05-07 18:29:33,266 INFO [main.py:798]
{rank 0/64} MD step = 1800 step time: 00:00:00.383305 Performance: 36.998 ns/day 0.649 hours/ns 2.141 steps/s 2024-05-07 18:29:39,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 360 110.31 -11051 12090 -23141 -23141 0.06187 -0.011829 0.0037812 4872 2024-05-07 18:30:18,893 INFO [main.py:798]
{rank 0/64} MD step = 1900 step time: 00:00:00.439581 Performance: 37.043 ns/day 0.648 hours/ns 2.144 steps/s 2024-05-07 18:30:29,821 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 380 109.99 -10797 12056 -22853 -22853 0.064918 -0.010229 0.0059432 5048.3 2024-05-07 18:31:08,488 INFO [main.py:798]
{rank 0/64} MD step = 2000 step time: 00:00:00.400774 Performance: 36.927 ns/day 0.650 hours/ns 2.137 steps/s 2024-05-07 18:31:22,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 110.45 -10737 12105 -22842 -22842 0.069506 -0.0094101 0.0075814 5207.1 2024-05-07 18:32:00,354 INFO [main.py:798]
{rank 0/64} MD step = 2100 step time: 00:00:00.406537 Performance: 36.737 ns/day 0.653 hours/ns 2.126 steps/s 2024-05-07 18:32:08,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 420 110.72 -10612 12135 -22747 -22747 0.072737 -0.0072385 0.0091053 5452.6 2024-05-07 18:32:47,579 INFO [main.py:798]
{rank 0/64} MD step = 2200 step time: 00:00:00.408036 Performance: 36.730 ns/day 0.653 hours/ns 2.126 steps/s 2024-05-07 18:32:57,167 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 440 110.56 -10421 12118 -22539 -22539 0.077033 -0.006648 0.009191 5638.4 2024-05-07 18:33:36,873 INFO [main.py:798]
{rank 0/64} MD step = 2300 step time: 00:00:00.389913 Performance: 36.654 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 18:33:42,363 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 460 111.09 -10325 12175 -22500 -22500 0.082062 -0.0068194 0.008991 5786.4 2024-05-07 18:34:21,890 INFO [main.py:798]
{rank 0/64} MD step = 2400 step time: 00:00:00.391073 Performance: 36.723 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-07 18:34:29,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 480 109.66 -10339 12019 -22358 -22358 0.084576 -0.0065908 0.010705 6000.8 2024-05-07 18:35:10,372 INFO [main.py:798]
{rank 0/64} MD step = 2500 step time: 00:00:00.393436 Performance: 36.679 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 18:35:17,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 110.2 -10135 12078 -22214 -22214 0.087681 -0.007429 0.010858 6129.9 2024-05-07 18:35:55,342 INFO [main.py:798]
{rank 0/64} MD step = 2600 step time: 00:00:00.391432 Performance: 36.743 ns/day 0.653 hours/ns 2.126 steps/s 2024-05-07 18:36:04,823 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 520 109.6 -10022 12012 -22035 -22035 0.091567 -0.0068575 0.0094862 6336.6 2024-05-07 18:36:44,033 INFO [main.py:798]
{rank 0/64} MD step = 2700 step time: 00:00:00.393497 Performance: 36.695 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-07 18:36:51,953 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 540 108.7 -9995.9 11913 -21909 -21909 0.095472 -0.0075052 0.011982 6549.1 2024-05-07 18:37:31,016 INFO [main.py:798]
{rank 0/64} MD step = 2800 step time: 00:00:00.336159 Performance: 36.698 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-07 18:37:37,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 560 111.11 -9794.5 12178 -21973 -21973 0.098596 -0.0063527 0.012458 6670.5 2024-05-07 18:38:19,327 INFO [main.py:798]
{rank 0/64} MD step = 2900 step time: 00:00:00.355147 Performance: 36.665 ns/day 0.655 hours/ns 2.122 steps/s 2024-05-07 18:38:27,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 580 109.38 -9918.5 11989 -21907 -21907 0.10176 -0.0057241 0.014329 6878 2024-05-07 18:39:04,575 INFO [main.py:798]
{rank 0/64} MD step = 3000 step time: 00:00:00.371287 Performance: 36.714 ns/day 0.654 hours/ns 2.125 steps/s 2024-05-07 18:39:12,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 111.67 -9437 12239 -21676 -21676 0.10584 -0.0036954 0.015506 7051.1 2024-05-07 18:39:52,047 INFO [main.py:798]
{rank 0/64} MD step = 3100 step time: 00:00:00.359310 Performance: 36.704 ns/day 0.654 hours/ns 2.124 steps/s 2024-05-07 18:40:00,152 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 620 109.75 -9460.5 12029 -21489 -21489 0.10843 -0.0015239 0.018277 7239 2024-05-07 18:40:39,974 INFO [main.py:798]
{rank 0/64} MD step = 3200 step time: 00:00:00.395271 Performance: 36.683 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 18:40:47,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 640 110.08 -9494 12065 -21559 -21559 0.11311 -0.0014096 0.019506 7366.2 2024-05-07 18:41:26,906 INFO [main.py:798]
{rank 0/64} MD step = 3300 step time: 00:00:00.344771 Performance: 36.687 ns/day 0.654 hours/ns 2.123 steps/s 2024-05-07 18:41:36,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 660 111.66 -9391.6 12238 -21629 -21629 0.11735 8.0957e-05 0.020906 7567.6 2024-05-07 18:42:15,694 INFO [main.py:798]
{rank 0/64} MD step = 3400 step time: 00:00:00.354549 Performance: 36.649 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 18:42:23,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 680 110.22 -9300.6 12081 -21381 -21381 0.11958 0.0010096 0.024135 7705.3 2024-05-07 18:43:01,686 INFO [main.py:798]
{rank 0/64} MD step = 3500 step time: 00:00:00.342914 Performance: 36.674 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-07 18:43:08,792 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 111.11 -9090 12178 -21268 -21268 0.12389 0.0037335 0.026973 7893.3 2024-05-07 18:43:49,011 INFO [main.py:798]
{rank 0/64} MD step = 3600 step time: 00:00:00.376733 Performance: 36.670 ns/day 0.654 hours/ns 2.122 steps/s 2024-05-07 18:43:55,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 720 110.61 -9247.7 12123 -21370 -21370 0.12907 0.0056384 0.027659 8058.2 2024-05-07 18:44:36,682 INFO [main.py:798]
{rank 0/64} MD step = 3700 step time: 00:00:00.422491 Performance: 36.658 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 18:44:54,906 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 740 110.61 -9148.2 12122 -21271 -21271 0.13316 0.0051431 0.030002 8235.5 2024-05-07 18:45:35,288 INFO [main.py:798]
{rank 0/64} MD step = 3800 step time: 00:00:00.395803 Performance: 36.425 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 18:45:46,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 760 110.03 -9071.7 12059 -21131 -21131 0.13464 0.0057527 0.030097 8432.8 2024-05-07 18:46:26,555 INFO [main.py:798]
{rank 0/64} MD step = 3900 step time: 00:00:00.410477 Performance: 36.350 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 18:46:35,388 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 780 110.33 -9009.9 12093 -21103 -21103 0.14012 0.0060194 0.031087 8601.8 2024-05-07 18:47:13,887 INFO [main.py:798]
{rank 0/64} MD step = 4000 step time: 00:00:00.433367 Performance: 36.354 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 18:47:21,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 111.19 -8770.4 12186 -20957 -20957 0.1425 0.0075433 0.032649 8785.3 2024-05-07 18:48:01,181 INFO [main.py:798]
{rank 0/64} MD step = 4100 step time: 00:00:00.403962 Performance: 36.358 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 18:48:07,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 820 109.92 -8752.5 12047 -20800 -20800 0.1485 0.0092958 0.035278 8954.5 2024-05-07 18:48:47,533 INFO [main.py:798]
{rank 0/64} MD step = 4200 step time: 00:00:00.416940 Performance: 36.380 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 18:48:55,509 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 840 111.6 -8447.7 12232 -20680 -20680 0.15284 0.009791 0.036564 9124 2024-05-07 18:49:34,996 INFO [main.py:798]
{rank 0/64} MD step = 4300 step time: 00:00:00.409060 Performance: 36.381 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 18:49:41,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 860 110.54 -8608.6 12115 -20723 -20723 0.1554 0.0092958 0.038459 9292.3 2024-05-07 18:50:20,169 INFO [main.py:798]
{rank 0/64} MD step = 4400 step time: 00:00:00.435050 Performance: 36.421 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 18:50:35,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 880 110.56 -8357.8 12117 -20475 -20475 0.15746 0.012763 0.042536 9449.6 2024-05-07 18:51:12,644 INFO [main.py:798]
{rank 0/64} MD step = 4500 step time: 00:00:00.363240 Performance: 36.335 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-07 18:51:17,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 109.98 -8514.3 12054 -20568 -20568 0.16273 0.01322 0.043774 9572.4 2024-05-07 18:51:59,526 INFO [main.py:798]
{rank 0/64} MD step = 4600 step time: 00:00:00.385949 Performance: 36.347 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-07 18:52:08,404 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 920 109.6 -8449.8 12013 -20463 -20463 0.16759 0.014648 0.046898 9775.4 2024-05-07 18:52:47,838 INFO [main.py:798]
{rank 0/64} MD step = 4700 step time: 00:00:00.379555 Performance: 36.334 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-07 18:52:54,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 940 111.64 -8242.1 12236 -20478 -20478 0.17139 0.016191 0.049012 9912.2 2024-05-07 18:53:34,109 INFO [main.py:798]
{rank 0/64} MD step = 4800 step time: 00:00:00.368462 Performance: 36.355 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 18:53:47,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 960 110.12 -8343.1 12069 -20412 -20412 0.17492 0.017791 0.050612 10091 2024-05-07 18:54:27,170 INFO [main.py:798]
{rank 0/64} MD step = 4900 step time: 00:00:00.382726 Performance: 36.269 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-07 18:54:33,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 980 110.14 -8290.3 12071 -20361 -20361 0.17818 0.017753 0.053374 10280 2024-05-07 18:55:11,785 INFO [main.py:798]
{rank 0/64} MD step = 5000 step time: 00:00:00.402405 Performance: 36.315 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-07 18:55:17,099 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 110.37 -8340.1 12096 -20437 -20437 0.18104 0.01962 0.054984 10388 2024-05-07 18:55:56,852 INFO [main.py:798]
{rank 0/64} MD step = 5100 step time: 00:00:00.397593 Performance: 36.352 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 18:56:03,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 1020 111.19 -8154.5 12186 -20341 -20341 0.18424 0.019106 0.057489 10563 2024-05-07 18:56:43,515 INFO [main.py:798]
{rank 0/64} MD step = 5200 step time: 00:00:00.425414 Performance: 36.365 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 18:56:49,483 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 110.7 -8215.3 12132 -20348 -20348 0.18835 0.019153 0.059394 10709 2024-05-07 18:57:30,371 INFO [main.py:798]
{rank 0/64} MD step = 5300 step time: 00:00:00.394817 Performance: 36.375 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 18:57:40,547 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 109.54 -8507.3 12006 -20513 -20513 0.19239 0.01962 0.061127 10842 2024-05-07 18:58:19,139 INFO [main.py:798]
{rank 0/64} MD step = 5400 step time: 00:00:00.377065 Performance: 36.357 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 18:58:24,806 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 1080 111.75 -8064 12248 -20312 -20312 0.19445 0.019163 0.063946 11017 2024-05-07 18:59:04,756 INFO [main.py:798]
{rank 0/64} MD step = 5500 step time: 00:00:00.403574 Performance: 36.384 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-07 18:59:10,447 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 109.22 -8292.2 11971 -20263 -20263 0.19713 0.020363 0.066937 11183 2024-05-07 18:59:47,860 INFO [main.py:798]
{rank 0/64} MD step = 5600 step time: 00:00:00.384219 Performance: 36.444 ns/day 0.659 hours/ns 2.109 steps/s 2024-05-07 18:59:53,618 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 111.56 -7812.2 12227 -20040 -20040 0.20028 0.021944 0.067475 11365 2024-05-07 19:00:31,759 INFO [main.py:798]
{rank 0/64} MD step = 5700 step time: 00:00:00.364375 Performance: 36.491 ns/day 0.658 hours/ns 2.112 steps/s 2024-05-07 19:00:37,186 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 108.98 -8163 11945 -20108 -20108 0.20485 0.022706 0.068423 11494 2024-05-07 19:01:16,415 INFO [main.py:798]
{rank 0/64} MD step = 5800 step time: 00:00:00.401537 Performance: 36.527 ns/day 0.657 hours/ns 2.114 steps/s 2024-05-07 19:01:22,764 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 111.09 -7906.2 12176 -20082 -20082 0.20708 0.023773 0.069642 11657 2024-05-07 19:02:02,530 INFO [main.py:798]
{rank 0/64} MD step = 5900 step time: 00:00:00.413712 Performance: 36.543 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 19:02:09,129 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 109.08 -8074.8 11955 -20030 -20030 0.21068 0.024859 0.073452 11821 2024-05-07 19:02:47,758 INFO [main.py:798]
{rank 0/64} MD step = 6000 step time: 00:00:00.411680 Performance: 36.569 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:02:55,377 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 110.44 -7818.2 12105 -19923 -19923 0.21458 0.02552 0.077261 11962 2024-05-07 19:03:32,972 INFO [main.py:798]
{rank 0/64} MD step = 6100 step time: 00:00:00.396398 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:03:42,335 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 111.26 -7707.1 12194 -19901 -19901 0.21756 0.027735 0.079585 12077 2024-05-07 19:04:19,969 INFO [main.py:798]
{rank 0/64} MD step = 6200 step time: 00:00:00.386014 Performance: 36.598 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:04:32,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 1240 109.82 -7844.1 12036 -19880 -19880 0.22295 0.029735 0.080728 12290 2024-05-07 19:05:11,824 INFO [main.py:798]
{rank 0/64} MD step = 6300 step time: 00:00:00.356522 Performance: 36.541 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 19:05:18,361 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 109.71 -7722.4 12025 -19747 -19747 0.22867 0.030649 0.083509 12499 2024-05-07 19:05:58,160 INFO [main.py:798]
{rank 0/64} MD step = 6400 step time: 00:00:00.398632 Performance: 36.552 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 19:06:05,275 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 111.21 -7639.8 12188 -19828 -19828 0.23287 0.031602 0.085795 12617 2024-05-07 19:06:44,347 INFO [main.py:798]
{rank 0/64} MD step = 6500 step time: 00:00:00.428456 Performance: 36.565 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:06:49,555 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 111.22 -7431.2 12190 -19621 -19621 0.23666 0.032421 0.087133 12768 2024-05-07 19:07:29,696 INFO [main.py:798]
{rank 0/64} MD step = 6600 step time: 00:00:00.401446 Performance: 36.588 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:07:37,658 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 1320 109.9 -7516.9 12045 -19562 -19562 0.24074 0.034116 0.088224 12915 2024-05-07 19:08:16,040 INFO [main.py:798]
{rank 0/64} MD step = 6700 step time: 00:00:00.389782 Performance: 36.598 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:08:24,195 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 111.57 -7433.3 12228 -19661 -19661 0.24543 0.034802 0.0889 13058 2024-05-07 19:09:04,391 INFO [main.py:798]
{rank 0/64} MD step = 6800 step time: 00:00:00.391473 Performance: 36.585 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:09:18,192 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 111.2 -7251.7 12188 -19439 -19439 0.25175 0.037774 0.090224 13212 2024-05-07 19:09:54,405 INFO [main.py:798]
{rank 0/64} MD step = 6900 step time: 00:00:00.398213 Performance: 36.554 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 19:10:01,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 1380 109.32 -7440.4 11981 -19422 -19422 0.25499 0.040402 0.092577 13389 2024-05-07 19:10:40,191 INFO [main.py:798]
{rank 0/64} MD step = 7000 step time: 00:00:00.398525 Performance: 36.570 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:10:46,388 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 109.39 -7547.1 11989 -19536 -19536 0.25907 0.043469 0.092767 13514 2024-05-07 19:11:25,837 INFO [main.py:798]
{rank 0/64} MD step = 7100 step time: 00:00:00.392373 Performance: 36.588 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:11:32,277 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 108.94 -7482.2 11939 -19422 -19422 0.26062 0.04585 0.094272 13650 2024-05-07 19:12:13,058 INFO [main.py:798]
{rank 0/64} MD step = 7200 step time: 00:00:00.336822 Performance: 36.588 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:12:19,944 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 109.2 -7510.1 11968 -19478 -19478 0.26413 0.047898 0.095091 13754 2024-05-07 19:12:58,055 INFO [main.py:798]
{rank 0/64} MD step = 7300 step time: 00:00:00.346263 Performance: 36.611 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-07 19:13:06,560 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 110.16 -7242.6 12073 -19316 -19316 0.26687 0.050784 0.095491 13922 2024-05-07 19:13:46,867 INFO [main.py:798]
{rank 0/64} MD step = 7400 step time: 00:00:00.376800 Performance: 36.595 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:13:52,745 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 110.14 -7256.7 12072 -19328 -19328 0.26855 0.054079 0.097091 14098 2024-05-07 19:14:33,021 INFO [main.py:798]
{rank 0/64} MD step = 7500 step time: 00:00:00.401124 Performance: 36.606 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:14:39,320 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 110.42 -6996.2 12103 -19099 -19099 0.27158 0.056298 0.098615 14261 2024-05-07 19:15:17,719 INFO [main.py:798]
{rank 0/64} MD step = 7600 step time: 00:00:00.429134 Performance: 36.631 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 19:15:24,889 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 109.16 -7166.1 11964 -19130 -19130 0.27543 0.058375 0.098967 14406 2024-05-07 19:16:03,843 INFO [main.py:798]
{rank 0/64} MD step = 7700 step time: 00:00:00.486141 Performance: 36.642 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 19:16:15,057 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 109.45 -7259.9 11996 -19256 -19256 0.27933 0.061737 0.098577 14511 2024-05-07 19:16:54,614 INFO [main.py:798]
{rank 0/64} MD step = 7800 step time: 00:00:00.428240 Performance: 36.606 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:17:01,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 1560 109.18 -7042.8 11967 -19009 -19009 0.28238 0.060556 0.10118 14685 2024-05-07 19:17:39,415 INFO [main.py:798]
{rank 0/64} MD step = 7900 step time: 00:00:00.410719 Performance: 36.629 ns/day 0.655 hours/ns 2.120 steps/s 2024-05-07 19:17:45,550 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 108.79 -7284.5 11924 -19208 -19208 0.28666 0.06027 0.10191 14792 2024-05-07 19:18:24,679 INFO [main.py:798]
{rank 0/64} MD step = 8000 step time: 00:00:00.390853 Performance: 36.648 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 19:18:31,757 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 109.29 -7392.7 11978 -19371 -19371 0.29205 0.061718 0.10488 14906 2024-05-07 19:19:10,662 INFO [main.py:798]
{rank 0/64} MD step = 8100 step time: 00:00:00.354845 Performance: 36.659 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 19:19:18,104 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 111 -6996.1 12166 -19162 -19162 0.2956 0.063375 0.10511 15084 2024-05-07 19:19:58,345 INFO [main.py:798]
{rank 0/64} MD step = 8200 step time: 00:00:00.360852 Performance: 36.654 ns/day 0.655 hours/ns 2.121 steps/s 2024-05-07 19:20:09,999 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 109.37 -7328.9 11987 -19316 -19316 0.298 0.063527 0.10572 15181 2024-05-07 19:20:49,956 INFO [main.py:798]
{rank 0/64} MD step = 8300 step time: 00:00:00.383359 Performance: 36.612 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-07 19:20:57,488 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 110.49 -7049.2 12110 -19159 -19159 0.30282 0.063585 0.10684 15310 2024-05-07 19:21:37,167 INFO [main.py:798]
{rank 0/64} MD step = 8400 step time: 00:00:00.362423 Performance: 36.612 ns/day 0.656 hours/ns 2.119 steps/s 2024-05-07 19:21:43,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 1680 111.67 -6849.1 12239 -19088 -19088 0.30859 0.065775 0.10618 15499 2024-05-07 19:22:24,035 INFO [main.py:798]
{rank 0/64} MD step = 8500 step time: 00:00:00.357030 Performance: 36.615 ns/day 0.655 hours/ns 2.119 steps/s 2024-05-07 19:22:38,967 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 109.7 -7073.4 12024 -19097 -19097 0.31164 0.06829 0.10835 15601 2024-05-07 19:23:19,559 INFO [main.py:798]
{rank 0/64} MD step = 8600 step time: 00:00:00.373235 Performance: 36.540 ns/day 0.657 hours/ns 2.115 steps/s 2024-05-07 19:23:25,021 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 107.85 -7350.9 11820 -19171 -19171 0.31606 0.071052 0.10968 15780 2024-05-07 19:24:04,354 INFO [main.py:798]
{rank 0/64} MD step = 8700 step time: 00:00:00.424904 Performance: 36.562 ns/day 0.656 hours/ns 2.116 steps/s 2024-05-07 19:24:09,098 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 108.69 -7243.5 11913 -19156 -19156 0.32057 0.073699 0.10999 15937 2024-05-07 19:24:50,105 INFO [main.py:798]
{rank 0/64} MD step = 8800 step time: 00:00:00.404171 Performance: 36.576 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:24:56,902 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 109.32 -6924 11981 -18905 -18905 0.32488 0.075395 0.11233 16069 2024-05-07 19:25:35,908 INFO [main.py:798]
{rank 0/64} MD step = 8900 step time: 00:00:00.407422 Performance: 36.588 ns/day 0.656 hours/ns 2.117 steps/s 2024-05-07 19:25:42,539 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 109.31 -6890.7 11980 -18871 -18871 0.32743 0.076214 0.11281 16220 2024-05-07 19:26:21,913 INFO [main.py:798]
{rank 0/64} MD step = 9000 step time: 00:00:00.416274 Performance: 36.599 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:26:29,295 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 110.54 -6857.2 12116 -18973 -18973 0.33175 0.077852 0.11521 16324 2024-05-07 19:27:08,293 INFO [main.py:798]
{rank 0/64} MD step = 9100 step time: 00:00:00.424478 Performance: 36.606 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:27:17,198 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 110.65 -6796.5 12127 -18923 -18923 0.33636 0.080176 0.11641 16463 2024-05-07 19:27:55,915 INFO [main.py:798]
{rank 0/64} MD step = 9200 step time: 00:00:00.401197 Performance: 36.602 ns/day 0.656 hours/ns 2.118 steps/s 2024-05-07 19:28:14,487 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 108.22 -6910.7 11861 -18771 -18771 0.34135 0.0829 0.11837 16620 2024-05-07 19:28:54,351 INFO [main.py:798]
{rank 0/64} MD step = 9300 step time: 00:00:00.465613 Performance: 36.509 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 19:29:02,437 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 111.9 -6721.3 12264 -18986 -18986 0.34571 0.084043 0.11966 16793 2024-05-07 19:29:42,039 INFO [main.py:798]
{rank 0/64} MD step = 9400 step time: 00:00:00.395573 Performance: 36.506 ns/day 0.657 hours/ns 2.113 steps/s 2024-05-07 19:29:59,609 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 110.08 -6703.8 12065 -18769 -18769 0.34842 0.085233 0.12114 16928 2024-05-07 19:30:38,988 INFO [main.py:798]
{rank 0/64} MD step = 9500 step time: 00:00:00.400900 Performance: 36.428 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 19:30:44,841 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 109.76 -6826.2 12030 -18856 -18856 0.35252 0.085433 0.12363 17063 2024-05-07 19:31:25,897 INFO [main.py:798]
{rank 0/64} MD step = 9600 step time: 00:00:00.373668 Performance: 36.432 ns/day 0.659 hours/ns 2.108 steps/s 2024-05-07 19:31:54,865 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 108.82 -6783.7 11927 -18711 -18711 0.35564 0.088081 0.12576 17217 2024-05-07 19:32:34,261 INFO [main.py:798]
{rank 0/64} MD step = 9700 step time: 00:00:00.386648 Performance: 36.267 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-07 19:32:40,870 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 108.01 -7069.8 11838 -18908 -18908 0.35932 0.089853 0.12827 17344 2024-05-07 19:33:19,186 INFO [main.py:798]
{rank 0/64} MD step = 9800 step time: 00:00:00.383718 Performance: 36.289 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-07 19:33:28,314 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 111.49 -6609.5 12220 -18829 -18829 0.3636 0.0909 0.13231 17513 2024-05-07 19:34:07,609 INFO [main.py:798]
{rank 0/64} MD step = 9900 step time: 00:00:00.383933 Performance: 36.282 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-07 19:34:14,884 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 109.94 -6852.6 12049 -18902 -18902 0.36615 0.093472 0.1342 17629 2024-05-07 19:34:54,516 INFO [main.py:798]
{rank 0/64} MD step = 10000 step time: 00:00:00.389890 Performance: 36.288 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-07 19:35:02,701 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 109.61 -7051.9 12013 -19065 -19065 0.36897 0.096615 0.1372 17739 2024-05-07 19:35:41,153 INFO [main.py:798]
{rank 0/64} MD step = 10100 step time: 00:00:00.397274 Performance: 36.295 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-07 19:35:51,939 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 109.11 -6947.4 11959 -18906 -18906 0.37377 0.097529 0.14068 17854 2024-05-07 19:36:31,708 INFO [main.py:798]
{rank 0/64} MD step = 10200 step time: 00:00:00.391425 Performance: 36.273 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-07 19:36:39,293 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 109.38 -6924.8 11989 -18913 -18913 0.3773 0.10107 0.14215 17993 2024-05-07 19:37:18,379 INFO [main.py:798]
{rank 0/64} MD step = 10300 step time: 00:00:00.382277 Performance: 36.280 ns/day 0.662 hours/ns 2.100 steps/s 2024-05-07 19:37:25,773 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 109.67 -6641.5 12020 -18662 -18662 0.38295 0.10353 0.14593 18141 2024-05-07 19:38:05,923 INFO [main.py:798]
{rank 0/64} MD step = 10400 step time: 00:00:00.375831 Performance: 36.281 ns/day 0.662 hours/ns 2.100 steps/s 2024-05-07 19:38:11,808 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 110.71 -6486.6 12134 -18621 -18621 0.38574 0.10537 0.14871 18311 2024-05-07 19:38:53,596 INFO [main.py:798]
{rank 0/64} MD step = 10500 step time: 00:00:00.377571 Performance: 36.281 ns/day 0.662 hours/ns 2.100 steps/s 2024-05-07 19:39:01,793 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 110 -6846.2 12056 -18902 -18902 0.3925 0.10791 0.14904 18458 2024-05-07 19:39:40,478 INFO [main.py:798]
{rank 0/64} MD step = 10600 step time: 00:00:00.363775 Performance: 36.286 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-07 19:39:46,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10600 2120 110.17 -6637 12075 -18712 -18712 0.39368 0.10933 0.15189 18631 2024-05-07 19:40:27,078 INFO [main.py:798]
{rank 0/64} MD step = 10700 step time: 00:00:00.387085 Performance: 36.293 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-07 19:40:33,701 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10700 2140 111.71 -6551.9 12243 -18795 -18795 0.39484 0.10976 0.15532 18775 2024-05-07 19:41:13,301 INFO [main.py:798]
{rank 0/64} MD step = 10800 step time: 00:00:00.378657 Performance: 36.303 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-07 19:41:20,624 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 108.9 -6688.7 11935 -18624 -18624 0.39925 0.11284 0.15721 18931 2024-05-07 19:41:59,841 INFO [main.py:798]
{rank 0/64} MD step = 10900 step time: 00:00:00.359624 Performance: 36.311 ns/day 0.661 hours/ns 2.101 steps/s 2024-05-07 19:42:06,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 2180 109.75 -6782.7 12029 -18812 -18812 0.40454 0.1146 0.15852 19119 2024-05-07 19:42:46,008 INFO [main.py:798]
{rank 0/64} MD step = 11000 step time: 00:00:00.413606 Performance: 36.320 ns/day 0.661 hours/ns 2.102 steps/s 2024-05-07 19:42:52,806 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 111.27 -6459.1 12195 -18654 -18654 0.40791 0.11707 0.16017 19241 2024-05-07 19:43:31,630 INFO [main.py:798]
{rank 0/64} MD step = 11100 step time: 00:00:00.389985 Performance: 36.334 ns/day 0.661 hours/ns 2.103 steps/s 2024-05-07 19:43:38,284 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 11100 2220 109.8 -6587.3 12034 -18621 -18621 0.41132 0.11768 0.16252 19398 2024-05-07 19:44:17,917 INFO [main.py:798]
{rank 0/64} MD step = 11200 step time: 00:00:00.399676 Performance: 36.343 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-07 19:44:23,675 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 108.19 -6792.9 11858 -18651 -18651 0.41465 0.11923 0.16569 19599 2024-05-07 19:45:05,116 INFO [main.py:798]
{rank 0/64} MD step = 11300 step time: 00:00:00.356703 Performance: 36.345 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-07 19:45:11,971 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 108.94 -6765 11940 -18705 -18705 0.41764 0.12012 0.16934 19669 2024-05-07 19:45:52,249 INFO [main.py:798]
{rank 0/64} MD step = 11400 step time: 00:00:00.366852 Performance: 36.348 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-07 19:46:00,708 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 108.96 -6742.8 11942 -18685 -18685 0.42124 0.12083 0.1725 19759 2024-05-07 19:46:39,940 INFO [main.py:798]
{rank 0/64} MD step = 11500 step time: 00:00:00.400120 Performance: 36.347 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-07 19:46:45,563 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 108.16 -6702.3 11854 -18556 -18556 0.42457 0.12256 0.17407 19907 2024-05-07 19:47:26,428 INFO [main.py:798]
{rank 0/64} MD step = 11600 step time: 00:00:00.388625 Performance: 36.354 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 19:47:33,506 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 109.63 -6594.6 12015 -18610 -18610 0.42724 0.1242 0.17587 20026 2024-05-07 19:48:11,625 INFO [main.py:798]
{rank 0/64} MD step = 11700 step time: 00:00:00.359772 Performance: 36.369 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 19:48:17,873 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 110.33 -6706.7 12092 -18799 -18799 0.42979 0.12392 0.176 20172 2024-05-07 19:48:59,758 INFO [main.py:798]
{rank 0/64} MD step = 11800 step time: 00:00:00.346522 Performance: 36.365 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 19:49:11,415 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 109.58 -6613.4 12010 -18623 -18623 0.4327 0.12519 0.17719 20332 2024-05-07 19:49:51,166 INFO [main.py:798]
{rank 0/64} MD step = 11900 step time: 00:00:00.392836 Performance: 36.340 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-07 19:49:57,307 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 108.76 -6603.6 11921 -18524 -18524 0.4361 0.12423 0.1795 20426 2024-05-07 19:50:35,572 INFO [main.py:798]
{rank 0/64} MD step = 12000 step time: 00:00:00.372771 Performance: 36.360 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 19:50:41,415 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 109.11 -6667.8 11959 -18627 -18627 0.43957 0.1256 0.1798 20576 2024-05-07 19:51:21,119 INFO [main.py:798]
{rank 0/64} MD step = 12100 step time: 00:00:00.442875 Performance: 36.372 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 19:51:29,183 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 109.11 -6785.9 11959 -18744 -18744 0.44267 0.12768 0.18001 20686 2024-05-07 19:52:08,813 INFO [main.py:798]
{rank 0/64} MD step = 12200 step time: 00:00:00.377864 Performance: 36.371 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 19:52:19,043 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 110.09 -6547 12065 -18612 -18612 0.44726 0.12803 0.18249 20813 2024-05-07 19:52:57,950 INFO [main.py:798]
{rank 0/64} MD step = 12300 step time: 00:00:00.373688 Performance: 36.361 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 19:53:05,949 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 108.84 -6812.4 11929 -18741 -18741 0.45239 0.13144 0.18549 20904 2024-05-07 19:53:45,366 INFO [main.py:798]
{rank 0/64} MD step = 12400 step time: 00:00:00.372969 Performance: 36.362 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 19:53:53,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 2480 111.54 -6244.4 12225 -18469 -18469 0.45816 0.13372 0.18843 21081 2024-05-07 19:54:33,823 INFO [main.py:798]
{rank 0/64} MD step = 12500 step time: 00:00:00.382427 Performance: 36.356 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 19:54:40,857 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 110.11 -6695.8 12069 -18764 -18764 0.46273 0.1358 0.19033 21233 2024-05-07 19:55:20,551 INFO [main.py:798]
{rank 0/64} MD step = 12600 step time: 00:00:00.406933 Performance: 36.361 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 19:55:28,825 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 109.62 -6716.2 12014 -18730 -18730 0.46753 0.13734 0.19133 21360 2024-05-07 19:56:05,229 INFO [main.py:798]
{rank 0/64} MD step = 12700 step time: 00:00:00.384410 Performance: 36.378 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 19:56:09,772 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 109.97 -6540 12053 -18593 -18593 0.47168 0.14158 0.19247 21503 2024-05-07 19:56:50,108 INFO [main.py:798]
{rank 0/64} MD step = 12800 step time: 00:00:00.381748 Performance: 36.394 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-07 19:56:59,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 2560 110.75 -6695.9 12139 -18835 -18835 0.47532 0.143 0.19571 21650 2024-05-07 19:57:39,262 INFO [main.py:798]
{rank 0/64} MD step = 12900 step time: 00:00:00.397440 Performance: 36.384 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-07 19:57:49,590 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 109.49 -6652.5 12000 -18653 -18653 0.4805 0.14433 0.19769 21810 2024-05-07 19:58:29,316 INFO [main.py:798]
{rank 0/64} MD step = 13000 step time: 00:00:00.394692 Performance: 36.369 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 19:58:35,234 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 109.25 -6685 11974 -18659 -18659 0.48563 0.14725 0.19765 21949 2024-05-07 19:59:14,202 INFO [main.py:798]
{rank 0/64} MD step = 13100 step time: 00:00:00.410931 Performance: 36.384 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-07 19:59:21,077 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 110.02 -6689 12059 -18748 -18748 0.4889 0.14959 0.19921 22069 2024-05-07 20:00:01,184 INFO [main.py:798]
{rank 0/64} MD step = 13200 step time: 00:00:00.399718 Performance: 36.387 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-07 20:00:07,087 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 110.32 -6484.4 12091 -18575 -18575 0.49431 0.15273 0.20036 22205 2024-05-07 20:00:46,133 INFO [main.py:798]
{rank 0/64} MD step = 13300 step time: 00:00:00.421587 Performance: 36.402 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-07 20:00:53,275 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 109.58 -6556.5 12010 -18567 -18567 0.49928 0.15319 0.20172 22321 2024-05-07 20:01:32,955 INFO [main.py:798]
{rank 0/64} MD step = 13400 step time: 00:00:00.387691 Performance: 36.405 ns/day 0.659 hours/ns 2.107 steps/s 2024-05-07 20:01:42,159 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 2680 109.51 -6688 12002 -18690 -18690 0.50346 0.1557 0.20182 22488 2024-05-07 20:02:21,973 INFO [main.py:798]
{rank 0/64} MD step = 13500 step time: 00:00:00.397094 Performance: 36.397 ns/day 0.659 hours/ns 2.106 steps/s 2024-05-07 20:02:32,436 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 108.53 -6672.7 11895 -18568 -18568 0.50776 0.15734 0.20336 22629 2024-05-07 20:03:11,537 INFO [main.py:798]
{rank 0/64} MD step = 13600 step time: 00:00:00.396152 Performance: 36.385 ns/day 0.660 hours/ns 2.106 steps/s 2024-05-07 20:03:20,908 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 109.22 -6406 11971 -18377 -18377 0.51151 0.15937 0.20273 22802 2024-05-07 20:04:01,176 INFO [main.py:798]
{rank 0/64} MD step = 13700 step time: 00:00:00.406149 Performance: 36.373 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 20:04:08,701 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 108.69 -6535 11912 -18447 -18447 0.51433 0.16256 0.20401 22930 2024-05-07 20:04:49,173 INFO [main.py:798]
{rank 0/64} MD step = 13800 step time: 00:00:00.405435 Performance: 36.370 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 20:04:55,999 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 2760 109.96 -6419.7 12052 -18472 -18472 0.51689 0.16437 0.2046 23063 2024-05-07 20:05:37,513 INFO [main.py:798]
{rank 0/64} MD step = 13900 step time: 00:00:00.401280 Performance: 36.366 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 20:05:48,821 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 110.66 -6375.6 12129 -18504 -18504 0.51911 0.16508 0.20476 23214 2024-05-07 20:06:26,301 INFO [main.py:798]
{rank 0/64} MD step = 14000 step time: 00:00:00.399586 Performance: 36.359 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 20:06:34,369 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 110.72 -6262 12135 -18397 -18397 0.52346 0.16683 0.205 23358 2024-05-07 20:07:11,792 INFO [main.py:798]
{rank 0/64} MD step = 14100 step time: 00:00:00.392387 Performance: 36.370 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 20:07:20,414 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 110.07 -6303.4 12064 -18368 -18368 0.52831 0.17024 0.20685 23489 2024-05-07 20:07:59,737 INFO [main.py:798]
{rank 0/64} MD step = 14200 step time: 00:00:00.428210 Performance: 36.367 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 20:08:07,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 2840 111.18 -6335.2 12185 -18520 -18520 0.5324 0.17325 0.20896 23601 2024-05-07 20:08:47,120 INFO [main.py:798]
{rank 0/64} MD step = 14300 step time: 00:00:00.430907 Performance: 36.368 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 20:08:55,979 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 109.18 -6450.1 11966 -18416 -18416 0.53542 0.17544 0.21123 23740 2024-05-07 20:09:32,140 INFO [main.py:798]
{rank 0/64} MD step = 14400 step time: 00:00:00.417353 Performance: 36.381 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 20:09:41,614 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 14400 2880 110.08 -6261.9 12065 -18327 -18327 0.53891 0.17923 0.21296 23894 2024-05-07 20:10:21,022 INFO [main.py:798]
{rank 0/64} MD step = 14500 step time: 00:00:00.422951 Performance: 36.374 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 20:10:29,635 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 108.88 -6513.5 11933 -18447 -18447 0.54373 0.18136 0.21594 24069 2024-05-07 20:11:08,683 INFO [main.py:798]
{rank 0/64} MD step = 14600 step time: 00:00:00.391298 Performance: 36.373 ns/day 0.660 hours/ns 2.105 steps/s 2024-05-07 20:11:21,028 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 110.9 -6494.4 12155 -18649 -18649 0.54728 0.18334 0.21698 24179 2024-05-07 20:11:58,267 INFO [main.py:798]
{rank 0/64} MD step = 14700 step time: 00:00:00.382020 Performance: 36.362 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 20:12:08,093 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 109.63 -6433 12016 -18449 -18449 0.55077 0.18692 0.21796 24284 2024-05-07 20:12:48,452 INFO [main.py:798]
{rank 0/64} MD step = 14800 step time: 00:00:00.410843 Performance: 36.349 ns/day 0.660 hours/ns 2.104 steps/s 2024-05-07 20:12:56,627 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 110.43 -6206.5 12103 -18310 -18310 0.55291 0.18773 0.21994 24437 2024-05-07 20:13:36,240 INFO [main.py:798]
{rank 0/64} MD step = 14900 step time: 00:00:00.415573 Performance: 36.347 ns/day 0.660 hours/ns 2.103 steps/s 2024-05-07 20:13:47,949 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 108.89 -6560 11934 -18494 -18494 0.55514 0.19014 0.22068 24531 2024-05-07 20:14:36,177 INFO [main.py:798]
{rank 0/64} MD step = 15000 step time: 00:00:00.418030 Performance: 36.284 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-07 20:14:43,675 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 111.6 -6304.6 12232 -18537 -18537 0.5594 0.19251 0.22362 24694 2024-05-07 20:15:22,230 INFO [main.py:798]
{rank 0/64} MD step = 15100 step time: 00:00:00.397248 Performance: 36.292 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-07 20:15:29,166 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 110.06 -6444.6 12063 -18507 -18507 0.56262 0.19389 0.22507 24811 2024-05-07 20:16:10,653 INFO [main.py:798]
{rank 0/64} MD step = 15200 step time: 00:00:00.384650 Performance: 36.288 ns/day 0.661 hours/ns 2.100 steps/s 2024-05-07 20:16:22,323 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 111.05 -6040.2 12171 -18211 -18211 0.56436 0.19658 0.22869 24974 2024-05-07 20:17:02,611 INFO [main.py:798]
{rank 0/64} MD step = 15300 step time: 00:00:00.389137 Performance: 36.267 ns/day 0.662 hours/ns 2.099 steps/s 2024-05-07 20:17:14,877 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 108.63 -6429.3 11906 -18335 -18335 0.56712 0.19888 0.22862 25128 2024-05-07 20:17:55,265 INFO [main.py:798]
{rank 0/64} MD step = 15400 step time: 00:00:00.376863 Performance: 36.242 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-07 20:18:03,535 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 110.07 -6396.5 12064 -18461 -18461 0.5702 0.20264 0.22864 25251 2024-05-07 20:18:43,406 INFO [main.py:798]
{rank 0/64} MD step = 15500 step time: 00:00:00.374854 Performance: 36.240 ns/day 0.662 hours/ns 2.097 steps/s 2024-05-07 20:18:55,375 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 113.24 -5840.9 12411 -18252 -18252 0.57363 0.20523 0.23024 25440 2024-05-07 20:19:38,232 INFO [main.py:798]
{rank 0/64} MD step = 15600 step time: 00:00:00.403584 Performance: 36.205 ns/day 0.663 hours/ns 2.095 steps/s 2024-05-07 20:19:51,112 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 108.44 -6258.3 11885 -18143 -18143 0.57612 0.20755 0.23228 25569 2024-05-07 20:20:29,537 INFO [main.py:798]
{rank 0/64} MD step = 15700 step time: 00:00:00.359655 Performance: 36.188 ns/day 0.663 hours/ns 2.094 steps/s 2024-05-07 20:21:01,728 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 111.7 -6108.2 12242 -18350 -18350 0.58013 0.20885 0.23483 25687 2024-05-07 20:21:46,617 INFO [main.py:798]
{rank 0/64} MD step = 15800 step time: 00:00:00.392171 Performance: 36.047 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 20:21:59,802 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 108.91 -6344.5 11936 -18281 -18281 0.58357 0.21102 0.23474 25861 2024-05-07 20:22:38,012 INFO [main.py:798]
{rank 0/64} MD step = 15900 step time: 00:00:00.379447 Performance: 36.031 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 20:22:49,359 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 111.59 -5833.8 12230 -18064 -18064 0.58704 0.21224 0.23478 26016 2024-05-07 20:23:29,928 INFO [main.py:798]
{rank 0/64} MD step = 16000 step time: 00:00:00.419823 Performance: 36.012 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 20:23:45,388 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 109.13 -6119.3 11961 -18080 -18080 0.59142 0.2159 0.23586 26105 2024-05-07 20:24:25,348 INFO [main.py:798]
{rank 0/64} MD step = 16100 step time: 00:00:00.370517 Performance: 35.978 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 20:24:44,587 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 109.04 -6081.6 11951 -18033 -18033 0.59472 0.21845 0.2374 26245 2024-05-07 20:25:22,946 INFO [main.py:798]
{rank 0/64} MD step = 16200 step time: 00:00:00.382420 Performance: 35.934 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 20:25:30,354 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 109.5 -6190.1 12001 -18191 -18191 0.59701 0.22083 0.23921 26356 2024-05-07 20:26:11,159 INFO [main.py:798]
{rank 0/64} MD step = 16300 step time: 00:00:00.366114 Performance: 35.933 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 20:26:18,488 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 3260 108.86 -6178.3 11931 -18109 -18109 0.59996 0.22325 0.23948 26492 2024-05-07 20:26:58,761 INFO [main.py:798]
{rank 0/64} MD step = 16400 step time: 00:00:00.389078 Performance: 35.935 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 20:27:03,461 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 109.72 -6014 12026 -18040 -18040 0.60323 0.22503 0.24066 26588 2024-05-07 20:27:46,605 INFO [main.py:798]
{rank 0/64} MD step = 16500 step time: 00:00:00.396834 Performance: 35.936 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 20:27:55,672 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 111.1 -5761.2 12177 -17938 -17938 0.60766 0.22617 0.24238 26762 2024-05-07 20:28:33,786 INFO [main.py:798]
{rank 0/64} MD step = 16600 step time: 00:00:00.403232 Performance: 35.940 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 20:28:41,532 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 110.36 -6031.1 12095 -18126 -18126 0.61089 0.22914 0.24228 26859 2024-05-07 20:29:20,381 INFO [main.py:798]
{rank 0/64} MD step = 16700 step time: 00:00:00.425035 Performance: 35.947 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 20:29:35,936 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 109.86 -5874.9 12041 -17916 -17916 0.61341 0.23176 0.24382 26969 2024-05-07 20:30:15,721 INFO [main.py:798]
{rank 0/64} MD step = 16800 step time: 00:00:00.399271 Performance: 35.915 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 20:30:30,368 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 108.11 -6000.4 11849 -17849 -17849 0.61549 0.2338 0.24513 27100 2024-05-07 20:31:09,681 INFO [main.py:798]
{rank 0/64} MD step = 16900 step time: 00:00:00.426928 Performance: 35.889 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:31:18,926 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 108.14 -6254.9 11853 -18107 -18107 0.61977 0.23572 0.24668 27264 2024-05-07 20:31:58,622 INFO [main.py:798]
{rank 0/64} MD step = 17000 step time: 00:00:00.479913 Performance: 35.886 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:32:06,876 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 109.78 -6018.6 12032 -18050 -18050 0.6232 0.23711 0.24855 27387 2024-05-07 20:32:46,104 INFO [main.py:798]
{rank 0/64} MD step = 17100 step time: 00:00:00.449287 Performance: 35.888 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:32:56,533 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 109.39 -5807.5 11989 -17796 -17796 0.624 0.23999 0.24981 27561 2024-05-07 20:33:36,683 INFO [main.py:798]
{rank 0/64} MD step = 17200 step time: 00:00:00.428003 Performance: 35.878 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:33:43,210 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 3440 109.59 -5914.3 12011 -17925 -17925 0.62461 0.23979 0.25143 27655 2024-05-07 20:34:24,277 INFO [main.py:798]
{rank 0/64} MD step = 17300 step time: 00:00:00.387393 Performance: 35.880 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:34:32,610 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 3460 111.32 -5639.2 12200 -17840 -17840 0.6275 0.24222 0.25137 27841 2024-05-07 20:35:12,103 INFO [main.py:798]
{rank 0/64} MD step = 17400 step time: 00:00:00.389278 Performance: 35.882 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:35:23,659 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 108.74 -5817.3 11918 -17736 -17736 0.62981 0.2451 0.25133 27968 2024-05-07 20:36:03,583 INFO [main.py:798]
{rank 0/64} MD step = 17500 step time: 00:00:00.395476 Performance: 35.868 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:36:13,079 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 110.83 -5704 12147 -17851 -17851 0.636 0.24531 0.25312 28052 2024-05-07 20:36:53,810 INFO [main.py:798]
{rank 0/64} MD step = 17600 step time: 00:00:00.419798 Performance: 35.859 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:37:05,533 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 110.29 -5974.9 12088 -18063 -18063 0.63784 0.24721 0.2564 28135 2024-05-07 20:37:44,919 INFO [main.py:798]
{rank 0/64} MD step = 17700 step time: 00:00:00.430665 Performance: 35.847 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 20:37:52,762 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 109.11 -5826.7 11959 -17786 -17786 0.64247 0.24977 0.25615 28297 2024-05-07 20:38:31,296 INFO [main.py:798]
{rank 0/64} MD step = 17800 step time: 00:00:00.390054 Performance: 35.854 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:38:39,279 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 110.45 -5833.8 12106 -17939 -17939 0.64619 0.2508 0.2584 28416 2024-05-07 20:39:18,234 INFO [main.py:798]
{rank 0/64} MD step = 17900 step time: 00:00:00.385081 Performance: 35.860 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:39:26,161 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 3580 109.75 -5887.8 12028 -17916 -17916 0.64929 0.25285 0.25951 28546 2024-05-07 20:40:05,779 INFO [main.py:798]
{rank 0/64} MD step = 18000 step time: 00:00:00.372948 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:40:13,252 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 109.85 -5853.8 12040 -17894 -17894 0.6528 0.25404 0.25969 28646 2024-05-07 20:40:53,357 INFO [main.py:798]
{rank 0/64} MD step = 18100 step time: 00:00:00.391619 Performance: 35.865 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:41:00,475 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 110.77 -5706.7 12141 -17847 -17847 0.65436 0.25617 0.25988 28785 2024-05-07 20:41:40,239 INFO [main.py:798]
{rank 0/64} MD step = 18200 step time: 00:00:00.373901 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:41:47,151 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 110.84 -5616.8 12148 -17765 -17765 0.65547 0.26057 0.26179 28919 2024-05-07 20:42:27,075 INFO [main.py:798]
{rank 0/64} MD step = 18300 step time: 00:00:00.402229 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:42:39,559 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 110.95 -5600.2 12160 -17761 -17761 0.65737 0.26177 0.26299 29056 2024-05-07 20:43:18,636 INFO [main.py:798]
{rank 0/64} MD step = 18400 step time: 00:00:00.382115 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:43:27,908 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 109.06 -5850.2 11953 -17803 -17803 0.66291 0.26501 0.26276 29192 2024-05-07 20:44:03,479 INFO [main.py:798]
{rank 0/64} MD step = 18500 step time: 00:00:00.368588 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:44:12,359 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 109.93 -5880.8 12048 -17929 -17929 0.6667 0.26714 0.26489 29312 2024-05-07 20:44:51,719 INFO [main.py:798]
{rank 0/64} MD step = 18600 step time: 00:00:00.334617 Performance: 35.875 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:45:10,918 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 109.01 -5832.7 11947 -17780 -17780 0.6707 0.27013 0.26478 29466 2024-05-07 20:45:50,520 INFO [main.py:798]
{rank 0/64} MD step = 18700 step time: 00:00:00.351388 Performance: 35.833 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 20:45:57,073 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 112.35 -5390 12314 -17704 -17704 0.6733 0.27229 0.26481 29583 2024-05-07 20:46:36,434 INFO [main.py:798]
{rank 0/64} MD step = 18800 step time: 00:00:00.416524 Performance: 35.842 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 20:46:44,051 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 111.25 -5653.3 12194 -17847 -17847 0.67709 0.27392 0.26474 29711 2024-05-07 20:47:21,587 INFO [main.py:798]
{rank 0/64} MD step = 18900 step time: 00:00:00.382822 Performance: 35.854 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:47:27,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 18900 3780 111.79 -5540 12253 -17793 -17793 0.68141 0.27628 0.26744 29836 2024-05-07 20:48:07,575 INFO [main.py:798]
{rank 0/64} MD step = 19000 step time: 00:00:00.356596 Performance: 35.862 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:48:17,692 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 108.6 -5921.7 11903 -17825 -17825 0.68326 0.28091 0.26996 29975 2024-05-07 20:48:58,362 INFO [main.py:798]
{rank 0/64} MD step = 19100 step time: 00:00:00.357529 Performance: 35.852 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:49:09,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 3820 110.11 -5632.2 12068 -17701 -17701 0.68917 0.28109 0.27047 30143 2024-05-07 20:49:49,985 INFO [main.py:798]
{rank 0/64} MD step = 19200 step time: 00:00:00.427090 Performance: 35.839 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 20:49:56,842 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 108.57 -5690.5 11900 -17590 -17590 0.69349 0.2831 0.27099 30283 2024-05-07 20:50:37,077 INFO [main.py:798]
{rank 0/64} MD step = 19300 step time: 00:00:00.380328 Performance: 35.843 ns/day 0.670 hours/ns 2.074 steps/s 2024-05-07 20:50:43,217 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 110.9 -5338.1 12155 -17493 -17493 0.69878 0.2873 0.27331 30403 2024-05-07 20:51:21,559 INFO [main.py:798]
{rank 0/64} MD step = 19400 step time: 00:00:00.359051 Performance: 35.858 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:51:26,341 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 108.74 -5552.1 11918 -17470 -17470 0.7016 0.28786 0.27308 30542 2024-05-07 20:52:08,343 INFO [main.py:798]
{rank 0/64} MD step = 19500 step time: 00:00:00.386294 Performance: 35.863 ns/day 0.669 hours/ns 2.075 steps/s 2024-05-07 20:52:14,404 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 108.64 -5582.3 11907 -17490 -17490 0.7048 0.29023 0.27464 30671 2024-05-07 20:52:54,812 INFO [main.py:798]
{rank 0/64} MD step = 19600 step time: 00:00:00.398532 Performance: 35.870 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:53:00,325 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 110.53 -5492.2 12115 -17607 -17607 0.70587 0.29278 0.27758 30769 2024-05-07 20:53:40,385 INFO [main.py:798]
{rank 0/64} MD step = 19700 step time: 00:00:00.410927 Performance: 35.879 ns/day 0.669 hours/ns 2.076 steps/s 2024-05-07 20:53:47,813 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 111.15 -5499.5 12182 -17682 -17682 0.70968 0.29362 0.27929 30898 2024-05-07 20:54:27,335 INFO [main.py:798]
{rank 0/64} MD step = 19800 step time: 00:00:00.407641 Performance: 35.884 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:54:33,295 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 109.23 -5604.2 11972 -17576 -17576 0.71282 0.29668 0.28043 31004 2024-05-07 20:55:12,291 INFO [main.py:798]
{rank 0/64} MD step = 19900 step time: 00:00:00.417213 Performance: 35.896 ns/day 0.669 hours/ns 2.077 steps/s 2024-05-07 20:55:19,180 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 108.37 -5815 11878 -17693 -17693 0.71568 0.30078 0.2823 31180 2024-05-07 20:55:56,690 INFO [main.py:798]
{rank 0/64} MD step = 20000 step time: 00:00:00.401971 Performance: 35.910 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 20:56:03,080 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 109.07 -5775.4 11954 -17729 -17729 0.71867 0.30276 0.28262 31296 2024-05-07 20:56:43,043 INFO [main.py:798]
{rank 0/64} MD step = 20100 step time: 00:00:00.424148 Performance: 35.916 ns/day 0.668 hours/ns 2.078 steps/s 2024-05-07 20:56:50,061 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 110.48 -5454.2 12109 -17563 -17563 0.7224 0.30322 0.28367 31437 2024-05-07 20:57:28,861 INFO [main.py:798]
{rank 0/64} MD step = 20200 step time: 00:00:00.415348 Performance: 35.925 ns/day 0.668 hours/ns 2.079 steps/s 2024-05-07 20:57:35,745 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 110.61 -5550.5 12123 -17674 -17674 0.72755 0.30503 0.28516 31559 2024-05-07 20:58:14,326 INFO [main.py:798]
{rank 0/64} MD step = 20300 step time: 00:00:00.419830 Performance: 35.935 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 20:58:20,754 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 109.19 -5670.8 11967 -17638 -17638 0.73326 0.30739 0.28718 31665 2024-05-07 20:59:00,327 INFO [main.py:798]
{rank 0/64} MD step = 20400 step time: 00:00:00.379505 Performance: 35.942 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 20:59:05,999 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 110.69 -5486.8 12132 -17619 -17619 0.73642 0.31015 0.2863 31800 2024-05-07 20:59:45,593 INFO [main.py:798]
{rank 0/64} MD step = 20500 step time: 00:00:00.396497 Performance: 35.952 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-07 20:59:52,565 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 109.32 -5450.6 11981 -17432 -17432 0.74096 0.31396 0.28508 31979 2024-05-07 21:00:31,292 INFO [main.py:798]
{rank 0/64} MD step = 20600 step time: 00:00:00.386027 Performance: 35.961 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 21:00:36,158 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 111.05 -5484.1 12171 -17655 -17655 0.74467 0.3174 0.28497 32103 2024-05-07 21:01:16,990 INFO [main.py:798]
{rank 0/64} MD step = 20700 step time: 00:00:00.410075 Performance: 35.970 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:01:23,811 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 109.31 -5723.7 11980 -17704 -17704 0.74999 0.3188 0.28664 32211 2024-05-07 21:02:02,138 INFO [main.py:798]
{rank 0/64} MD step = 20800 step time: 00:00:00.373360 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:02:09,624 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 109.15 -5545.8 11962 -17508 -17508 0.75621 0.3215 0.28632 32337 2024-05-07 21:02:50,297 INFO [main.py:798]
{rank 0/64} MD step = 20900 step time: 00:00:00.378668 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:02:55,780 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 111.92 -5293.9 12267 -17561 -17561 0.75993 0.32521 0.28839 32398 2024-05-07 21:03:35,396 INFO [main.py:798]
{rank 0/64} MD step = 21000 step time: 00:00:00.417212 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:03:42,982 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 110.51 -5371.1 12113 -17484 -17484 0.76615 0.32839 0.2871 32542 2024-05-07 21:04:19,890 INFO [main.py:798]
{rank 0/64} MD step = 21100 step time: 00:00:00.372042 Performance: 36.002 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:04:29,059 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 109.93 -5730.7 12049 -17779 -17779 0.77124 0.33149 0.28912 32625 2024-05-07 21:05:06,456 INFO [main.py:798]
{rank 0/64} MD step = 21200 step time: 00:00:00.375154 Performance: 36.008 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 21:05:15,052 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 109.14 -5628.1 11962 -17590 -17590 0.77428 0.33522 0.28878 32781 2024-05-07 21:05:53,899 INFO [main.py:798]
{rank 0/64} MD step = 21300 step time: 00:00:00.378012 Performance: 36.009 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 21:06:02,197 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 109.85 -5279 12040 -17319 -17319 0.77765 0.33743 0.28969 32932 2024-05-07 21:06:43,879 INFO [main.py:798]
{rank 0/64} MD step = 21400 step time: 00:00:00.415030 Performance: 36.002 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:06:51,736 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 108.19 -5515 11858 -17373 -17373 0.78191 0.34133 0.29141 33015 2024-05-07 21:07:29,260 INFO [main.py:798]
{rank 0/64} MD step = 21500 step time: 00:00:00.384303 Performance: 36.012 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 21:07:36,253 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 109.28 -5332.1 11977 -17309 -17309 0.78778 0.3445 0.29154 33158 2024-05-07 21:08:17,817 INFO [main.py:798]
{rank 0/64} MD step = 21600 step time: 00:00:00.391663 Performance: 36.010 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 21:08:30,763 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 110.38 -5612.7 12098 -17710 -17710 0.79235 0.34771 0.29032 33257 2024-05-07 21:09:08,685 INFO [main.py:798]
{rank 0/64} MD step = 21700 step time: 00:00:00.397172 Performance: 36.000 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:09:16,734 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 109.18 -5631 11967 -17598 -17598 0.79665 0.34895 0.2909 33418 2024-05-07 21:09:56,128 INFO [main.py:798]
{rank 0/64} MD step = 21800 step time: 00:00:00.424519 Performance: 36.002 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:10:04,159 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 109.65 -5552.4 12018 -17571 -17571 0.80186 0.34873 0.29198 33537 2024-05-07 21:10:42,331 INFO [main.py:798]
{rank 0/64} MD step = 21900 step time: 00:00:00.363796 Performance: 36.008 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 21:10:50,271 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 108.6 -6044.8 11903 -17948 -17948 0.80668 0.35067 0.29198 33660 2024-05-07 21:11:29,727 INFO [main.py:798]
{rank 0/64} MD step = 22000 step time: 00:00:00.394315 Performance: 36.010 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 21:11:37,884 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 109.38 -5960.9 11989 -17950 -17950 0.80923 0.35341 0.29275 33787 2024-05-07 21:12:17,775 INFO [main.py:798]
{rank 0/64} MD step = 22100 step time: 00:00:00.401163 Performance: 36.010 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 21:12:27,599 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 110.77 -5948.7 12140 -18089 -18089 0.81334 0.35479 0.29624 33878 2024-05-07 21:13:06,939 INFO [main.py:798]
{rank 0/64} MD step = 22200 step time: 00:00:00.407750 Performance: 36.006 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 21:13:16,901 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 109.25 -5783.5 11974 -17758 -17758 0.81795 0.35857 0.29849 34052 2024-05-07 21:13:53,872 INFO [main.py:798]
{rank 0/64} MD step = 22300 step time: 00:00:00.347968 Performance: 36.009 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 21:14:03,758 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 110.49 -5756.7 12110 -17867 -17867 0.82197 0.3624 0.30007 34163 2024-05-07 21:14:43,827 INFO [main.py:798]
{rank 0/64} MD step = 22400 step time: 00:00:00.370138 Performance: 36.003 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:14:54,109 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 109.49 -5863.6 12000 -17864 -17864 0.82531 0.36308 0.30024 34308 2024-05-07 21:15:33,458 INFO [main.py:798]
{rank 0/64} MD step = 22500 step time: 00:00:00.381957 Performance: 35.997 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:15:43,371 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 109.22 -5807.8 11970 -17778 -17778 0.82744 0.36429 0.30177 34484 2024-05-07 21:16:22,633 INFO [main.py:798]
{rank 0/64} MD step = 22600 step time: 00:00:00.380026 Performance: 35.993 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:16:30,469 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 111.21 -5690.6 12189 -17879 -17879 0.83296 0.36454 0.30166 34591 2024-05-07 21:17:10,404 INFO [main.py:798]
{rank 0/64} MD step = 22700 step time: 00:00:00.400271 Performance: 35.994 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:17:20,582 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 109.08 -5989 11956 -17945 -17945 0.83561 0.3665 0.30348 34703 2024-05-07 21:18:00,393 INFO [main.py:798]
{rank 0/64} MD step = 22800 step time: 00:00:00.352889 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:18:09,672 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 112.18 -5676 12295 -17971 -17971 0.84024 0.36888 0.30551 34854 2024-05-07 21:18:47,596 INFO [main.py:798]
{rank 0/64} MD step = 22900 step time: 00:00:00.408911 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:18:56,299 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 109.87 -5932.9 12042 -17975 -17975 0.84391 0.37175 0.30688 34920 2024-05-07 21:19:35,836 INFO [main.py:798]
{rank 0/64} MD step = 23000 step time: 00:00:00.405243 Performance: 35.989 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:19:45,525 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 110.55 -5595.4 12117 -17712 -17712 0.84768 0.37443 0.30825 35071 2024-05-07 21:20:24,753 INFO [main.py:798]
{rank 0/64} MD step = 23100 step time: 00:00:00.392091 Performance: 35.986 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:20:32,158 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 108.24 -5984.7 11864 -17848 -17848 0.85107 0.37598 0.31024 35218 2024-05-07 21:21:12,347 INFO [main.py:798]
{rank 0/64} MD step = 23200 step time: 00:00:00.410559 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:21:21,448 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 108.86 -5769.2 11931 -17700 -17700 0.85419 0.3777 0.31085 35328 2024-05-07 21:22:02,374 INFO [main.py:798]
{rank 0/64} MD step = 23300 step time: 00:00:00.433032 Performance: 35.981 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:22:09,559 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 108.85 -6009.8 11930 -17940 -17940 0.85873 0.38023 0.31114 35400 2024-05-07 21:22:50,685 INFO [main.py:798]
{rank 0/64} MD step = 23400 step time: 00:00:00.404343 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:23:01,470 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 110.64 -5903.8 12127 -18030 -18030 0.86131 0.38202 0.31387 35504 2024-05-07 21:23:40,634 INFO [main.py:798]
{rank 0/64} MD step = 23500 step time: 00:00:00.339836 Performance: 35.974 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:23:56,485 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 109.6 -5908.2 12012 -17920 -17920 0.86439 0.38589 0.31457 35668 2024-05-07 21:24:36,007 INFO [main.py:798]
{rank 0/64} MD step = 23600 step time: 00:00:00.337537 Performance: 35.951 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-07 21:24:43,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23600 4720 108.67 -6093 11910 -18003 -18003 0.86797 0.38798 0.31423 35826 2024-05-07 21:25:22,815 INFO [main.py:798]
{rank 0/64} MD step = 23700 step time: 00:00:00.389203 Performance: 35.955 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-07 21:25:31,574 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 4740 109.96 -5997 12052 -18049 -18049 0.87331 0.38897 0.31487 35923 2024-05-07 21:26:10,217 INFO [main.py:798]
{rank 0/64} MD step = 23800 step time: 00:00:00.391678 Performance: 35.957 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 21:26:21,608 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 108.74 -6065.8 11918 -17984 -17984 0.87738 0.39075 0.31492 36037 2024-05-07 21:27:00,395 INFO [main.py:798]
{rank 0/64} MD step = 23900 step time: 00:00:00.436067 Performance: 35.950 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:27:13,074 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 110.11 -5745 12068 -17813 -17813 0.88165 0.39491 0.31742 36159 2024-05-07 21:27:52,272 INFO [main.py:798]
{rank 0/64} MD step = 24000 step time: 00:00:00.427977 Performance: 35.939 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:28:00,420 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 108.26 -5949 11866 -17815 -17815 0.88625 0.40063 0.31867 36318 2024-05-07 21:28:38,349 INFO [main.py:798]
{rank 0/64} MD step = 24100 step time: 00:00:00.358828 Performance: 35.945 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:28:45,999 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 110.78 -5582.1 12142 -17724 -17724 0.88794 0.40268 0.31888 36445 2024-05-07 21:29:26,167 INFO [main.py:798]
{rank 0/64} MD step = 24200 step time: 00:00:00.403219 Performance: 35.946 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:29:34,556 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 110.95 -5657.8 12160 -17818 -17818 0.89003 0.4053 0.3215 36611 2024-05-07 21:30:13,388 INFO [main.py:798]
{rank 0/64} MD step = 24300 step time: 00:00:00.440630 Performance: 35.948 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:30:22,868 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 109.7 -5682.8 12024 -17706 -17706 0.89323 0.40989 0.32379 36745 2024-05-07 21:31:02,406 INFO [main.py:798]
{rank 0/64} MD step = 24400 step time: 00:00:00.389281 Performance: 35.945 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:31:09,923 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 108.9 -5927.8 11935 -17863 -17863 0.89845 0.41181 0.32671 36844 2024-05-07 21:31:49,544 INFO [main.py:798]
{rank 0/64} MD step = 24500 step time: 00:00:00.403732 Performance: 35.948 ns/day 0.668 hours/ns 2.080 steps/s 2024-05-07 21:31:54,608 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 109.43 -5795.2 11993 -17789 -17789 0.90192 0.41206 0.32684 36969 2024-05-07 21:32:35,981 INFO [main.py:798]
{rank 0/64} MD step = 24600 step time: 00:00:00.412598 Performance: 35.953 ns/day 0.668 hours/ns 2.081 steps/s 2024-05-07 21:32:44,333 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 109.39 -5803.6 11989 -17792 -17792 0.90693 0.41212 0.32829 37132 2024-05-07 21:33:21,892 INFO [main.py:798]
{rank 0/64} MD step = 24700 step time: 00:00:00.390443 Performance: 35.960 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 21:33:28,950 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 109.55 -5892.2 12007 -17899 -17899 0.90874 0.41283 0.33108 37216 2024-05-07 21:34:07,660 INFO [main.py:798]
{rank 0/64} MD step = 24800 step time: 00:00:00.440528 Performance: 35.967 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 21:34:12,475 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 108.1 -5932.7 11848 -17781 -17781 0.9137 0.41421 0.33149 37376 2024-05-07 21:34:53,407 INFO [main.py:798]
{rank 0/64} MD step = 24900 step time: 00:00:00.398191 Performance: 35.973 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:35:03,372 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 110.46 -5557.7 12107 -17664 -17664 0.9187 0.4157 0.33359 37491 2024-05-07 21:35:43,487 INFO [main.py:798]
{rank 0/64} MD step = 25000 step time: 00:00:00.390711 Performance: 35.967 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 21:35:49,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 111.27 -5555.1 12196 -17751 -17751 0.9216 0.41875 0.33619 37598 2024-05-07 21:36:29,157 INFO [main.py:798]
{rank 0/64} MD step = 25100 step time: 00:00:00.406571 Performance: 35.974 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:36:35,928 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 110.59 -5717.5 12121 -17839 -17839 0.92582 0.42025 0.3377 37732 2024-05-07 21:37:13,050 INFO [main.py:798]
{rank 0/64} MD step = 25200 step time: 00:00:00.384940 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:37:18,663 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 108.13 -5913.1 11852 -17765 -17765 0.92967 0.42071 0.33973 37924 2024-05-07 21:37:58,792 INFO [main.py:798]
{rank 0/64} MD step = 25300 step time: 00:00:00.405298 Performance: 35.993 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:38:06,546 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 109.2 -5794.4 11968 -17763 -17763 0.93201 0.42398 0.34234 38020 2024-05-07 21:38:45,412 INFO [main.py:798]
{rank 0/64} MD step = 25400 step time: 00:00:00.355770 Performance: 35.998 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:39:02,756 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 109.25 -5561.1 11974 -17535 -17535 0.93323 0.42844 0.34417 38145 2024-05-07 21:39:42,885 INFO [main.py:798]
{rank 0/64} MD step = 25500 step time: 00:00:00.403366 Performance: 35.970 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:39:49,772 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 109.17 -5867.9 11965 -17833 -17833 0.93883 0.43084 0.34699 38239 2024-05-07 21:40:28,965 INFO [main.py:798]
{rank 0/64} MD step = 25600 step time: 00:00:00.394751 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:40:37,352 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25600 5120 110.99 -5743.9 12165 -17908 -17908 0.94302 0.43431 0.34769 38382 2024-05-07 21:41:17,078 INFO [main.py:798]
{rank 0/64} MD step = 25700 step time: 00:00:00.392462 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:41:24,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 5140 110.17 -5780.3 12075 -17855 -17855 0.94493 0.43539 0.34907 38514 2024-05-07 21:42:04,344 INFO [main.py:798]
{rank 0/64} MD step = 25800 step time: 00:00:00.376968 Performance: 35.977 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:42:15,259 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 5160 110.11 -5649.3 12069 -17718 -17718 0.94573 0.43501 0.34937 38709 2024-05-07 21:42:55,415 INFO [main.py:798]
{rank 0/64} MD step = 25900 step time: 00:00:00.411614 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:43:02,164 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 110.82 -5515.6 12146 -17662 -17662 0.95019 0.43844 0.3514 38828 2024-05-07 21:43:41,800 INFO [main.py:798]
{rank 0/64} MD step = 26000 step time: 00:00:00.390597 Performance: 35.973 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:43:50,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 110.57 -5571.3 12119 -17690 -17690 0.95245 0.44014 0.35381 38927 2024-05-07 21:44:31,870 INFO [main.py:798]
{rank 0/64} MD step = 26100 step time: 00:00:00.416707 Performance: 35.968 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 21:44:42,800 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 109.14 -5878.8 11962 -17841 -17841 0.95638 0.44052 0.35506 39077 2024-05-07 21:45:22,676 INFO [main.py:798]
{rank 0/64} MD step = 26200 step time: 00:00:00.360832 Performance: 35.960 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 21:45:32,288 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 109.05 -5733.1 11952 -17685 -17685 0.95855 0.44433 0.3581 39186 2024-05-07 21:46:10,665 INFO [main.py:798]
{rank 0/64} MD step = 26300 step time: 00:00:00.380917 Performance: 35.960 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 21:46:17,071 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 112.04 -5365.1 12280 -17645 -17645 0.9607 0.44782 0.36031 39309 2024-05-07 21:46:56,811 INFO [main.py:798]
{rank 0/64} MD step = 26400 step time: 00:00:00.368378 Performance: 35.965 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 21:47:02,548 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 110.84 -5545.3 12148 -17694 -17694 0.964 0.45043 0.36063 39422 2024-05-07 21:47:42,689 INFO [main.py:798]
{rank 0/64} MD step = 26500 step time: 00:00:00.367346 Performance: 35.971 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:47:48,413 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 109 -5898.3 11947 -17845 -17845 0.96807 0.45241 0.36252 39557 2024-05-07 21:48:28,209 INFO [main.py:798]
{rank 0/64} MD step = 26600 step time: 00:00:00.342288 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:48:36,447 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 110.31 -5395.3 12090 -17485 -17485 0.97004 0.45626 0.36675 39721 2024-05-07 21:49:16,602 INFO [main.py:798]
{rank 0/64} MD step = 26700 step time: 00:00:00.353094 Performance: 35.978 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:49:23,546 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 109.27 -5624.6 11976 -17601 -17601 0.97312 0.459 0.3683 39795 2024-05-07 21:50:02,677 INFO [main.py:798]
{rank 0/64} MD step = 26800 step time: 00:00:00.330111 Performance: 35.983 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 21:50:09,000 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 5360 107.99 -5698.4 11836 -17534 -17534 0.97706 0.45957 0.37046 39947 2024-05-07 21:50:48,755 INFO [main.py:798]
{rank 0/64} MD step = 26900 step time: 00:00:00.375605 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:50:55,204 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 110.34 -5425.7 12093 -17519 -17519 0.98023 0.46184 0.37282 40119 2024-05-07 21:51:34,220 INFO [main.py:798]
{rank 0/64} MD step = 27000 step time: 00:00:00.391932 Performance: 35.995 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:51:41,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 111.42 -5079.4 12212 -17291 -17291 0.98516 0.46444 0.37482 40290 2024-05-07 21:52:21,083 INFO [main.py:798]
{rank 0/64} MD step = 27100 step time: 00:00:00.373707 Performance: 35.999 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:52:27,656 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 108.79 -5492 11923 -17415 -17415 0.99047 0.46643 0.37663 40409 2024-05-07 21:53:07,560 INFO [main.py:798]
{rank 0/64} MD step = 27200 step time: 00:00:00.388030 Performance: 36.003 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 21:53:14,630 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27200 5440 110.67 -5387.7 12130 -17517 -17517 0.99326 0.46828 0.37899 40545 2024-05-07 21:53:54,540 INFO [main.py:798]
{rank 0/64} MD step = 27300 step time: 00:00:00.368079 Performance: 36.006 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 21:54:00,714 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 110.3 -5507.7 12089 -17597 -17597 0.99678 0.46966 0.38324 40693 2024-05-07 21:54:38,760 INFO [main.py:798]
{rank 0/64} MD step = 27400 step time: 00:00:00.392604 Performance: 36.016 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 21:54:45,146 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 109.21 -5527 11970 -17497 -17497 0.99789 0.47187 0.38618 40826 2024-05-07 21:55:25,210 INFO [main.py:798]
{rank 0/64} MD step = 27500 step time: 00:00:00.455433 Performance: 36.020 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 21:55:32,543 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 111.55 -5347.2 12226 -17574 -17574 1.0004 0.47382 0.3896 40931 2024-05-07 21:56:12,916 INFO [main.py:798]
{rank 0/64} MD step = 27600 step time: 00:00:00.408092 Performance: 36.021 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 21:56:18,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27600 5520 108.99 -5607 11946 -17553 -17553 1.0062 0.47606 0.39046 41047 2024-05-07 21:56:59,388 INFO [main.py:798]
{rank 0/64} MD step = 27700 step time: 00:00:00.405075 Performance: 36.025 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 21:57:10,352 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 110.67 -5434.8 12130 -17565 -17565 1.0097 0.47895 0.39435 41195 2024-05-07 21:57:50,176 INFO [main.py:798]
{rank 0/64} MD step = 27800 step time: 00:00:00.393556 Performance: 36.017 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 21:57:56,091 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 109.8 -5604.7 12034 -17639 -17639 1.0136 0.48167 0.39593 41278 2024-05-07 21:58:36,970 INFO [main.py:798]
{rank 0/64} MD step = 27900 step time: 00:00:00.400132 Performance: 36.020 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 21:58:45,200 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 27900 5580 110.41 -5646.5 12101 -17748 -17748 1.0168 0.48338 0.39846 41376 2024-05-07 21:59:24,311 INFO [main.py:798]
{rank 0/64} MD step = 28000 step time: 00:00:00.403565 Performance: 36.022 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 21:59:49,801 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 109.14 -5515.3 11961 -17477 -17477 1.0217 0.4854 0.39869 41503 2024-05-07 22:00:30,096 INFO [main.py:798]
{rank 0/64} MD step = 28100 step time: 00:00:00.418260 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 22:00:35,905 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 109.77 -5532.3 12031 -17564 -17564 1.0241 0.48864 0.402 41591 2024-05-07 22:01:15,744 INFO [main.py:798]
{rank 0/64} MD step = 28200 step time: 00:00:00.393232 Performance: 35.981 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 22:01:23,359 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 108.67 -5621.9 11911 -17533 -17533 1.0269 0.491 0.40275 41725 2024-05-07 22:02:03,667 INFO [main.py:798]
{rank 0/64} MD step = 28300 step time: 00:00:00.384428 Performance: 35.981 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 22:02:10,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 5660 111.09 -5507.6 12175 -17683 -17683 1.0312 0.49424 0.40509 41870 2024-05-07 22:02:50,699 INFO [main.py:798]
{rank 0/64} MD step = 28400 step time: 00:00:00.374476 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 22:02:56,430 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 109.68 -5433.5 12021 -17455 -17455 1.0347 0.49728 0.40806 42008 2024-05-07 22:03:32,893 INFO [main.py:798]
{rank 0/64} MD step = 28500 step time: 00:00:00.419339 Performance: 35.999 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 22:03:39,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 110.13 -5436.9 12070 -17507 -17507 1.0385 0.50007 0.41008 42134 2024-05-07 22:04:19,468 INFO [main.py:798]
{rank 0/64} MD step = 28600 step time: 00:00:00.401866 Performance: 36.003 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 22:04:24,975 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 110.81 -5443.5 12145 -17588 -17588 1.0407 0.5026 0.41374 42247 2024-05-07 22:05:06,243 INFO [main.py:798]
{rank 0/64} MD step = 28700 step time: 00:00:00.392610 Performance: 36.006 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 22:05:12,069 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 109.91 -5502.3 12046 -17549 -17549 1.0439 0.50496 0.41494 42386 2024-05-07 22:05:52,119 INFO [main.py:798]
{rank 0/64} MD step = 28800 step time: 00:00:00.395848 Performance: 36.012 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 22:05:59,476 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 109.78 -5635.7 12032 -17667 -17667 1.0463 0.50727 0.41653 42533 2024-05-07 22:06:39,389 INFO [main.py:798]
{rank 0/64} MD step = 28900 step time: 00:00:00.398607 Performance: 36.013 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 22:06:45,510 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 109.89 -5675 12044 -17719 -17719 1.0487 0.5092 0.41819 42642 2024-05-07 22:07:24,250 INFO [main.py:798]
{rank 0/64} MD step = 29000 step time: 00:00:00.406217 Performance: 36.022 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 22:07:30,621 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 109.08 -5525.5 11955 -17481 -17481 1.0514 0.51268 0.42033 42804 2024-05-07 22:08:09,859 INFO [main.py:798]
{rank 0/64} MD step = 29100 step time: 00:00:00.376281 Performance: 36.028 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 22:08:14,577 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 109.19 -5735.8 11967 -17703 -17703 1.0554 0.51553 0.42279 42939 2024-05-07 22:08:54,092 INFO [main.py:798]
{rank 0/64} MD step = 29200 step time: 00:00:00.398091 Performance: 36.037 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 22:09:00,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 5840 111.31 -5450.4 12199 -17650 -17650 1.0586 0.51934 0.42443 43065 2024-05-07 22:09:39,466 INFO [main.py:798]
{rank 0/64} MD step = 29300 step time: 00:00:00.418782 Performance: 36.044 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:09:45,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 5860 112.22 -5258.3 12300 -17558 -17558 1.061 0.52281 0.42576 43243 2024-05-07 22:10:24,838 INFO [main.py:798]
{rank 0/64} MD step = 29400 step time: 00:00:00.407097 Performance: 36.050 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:10:33,324 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 108.34 -5592.2 11874 -17466 -17466 1.0641 0.52568 0.42941 43338 2024-05-07 22:11:12,994 INFO [main.py:798]
{rank 0/64} MD step = 29500 step time: 00:00:00.389734 Performance: 36.050 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:11:20,019 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 109.43 -5563.1 11994 -17557 -17557 1.0666 0.52769 0.43016 43474 2024-05-07 22:11:58,484 INFO [main.py:798]
{rank 0/64} MD step = 29600 step time: 00:00:00.386225 Performance: 36.056 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:12:04,319 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 108.95 -5694.8 11941 -17636 -17636 1.0705 0.52897 0.4334 43588 2024-05-07 22:12:46,177 INFO [main.py:798]
{rank 0/64} MD step = 29700 step time: 00:00:00.410225 Performance: 36.057 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:12:53,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 29700 5940 109.96 -5607.4 12052 -17659 -17659 1.0732 0.533 0.43436 43719 2024-05-07 22:13:32,964 INFO [main.py:798]
{rank 0/64} MD step = 29800 step time: 00:00:00.392152 Performance: 36.060 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:13:38,192 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 107.76 -5743.3 11811 -17554 -17554 1.0763 0.53599 0.43623 43869 2024-05-07 22:14:19,564 INFO [main.py:798]
{rank 0/64} MD step = 29900 step time: 00:00:00.393402 Performance: 36.063 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:14:26,075 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 110.13 -5477.4 12071 -17548 -17548 1.0785 0.53866 0.43797 43982 2024-05-07 22:15:05,797 INFO [main.py:798]
{rank 0/64} MD step = 30000 step time: 00:00:00.404248 Performance: 36.067 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 22:15:12,194 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 109.9 -5572.4 12045 -17617 -17617 1.0815 0.53995 0.44014 44140 2024-05-07 22:15:50,964 INFO [main.py:798]
{rank 0/64} MD step = 30100 step time: 00:00:00.372396 Performance: 36.074 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:15:58,203 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 110.38 -5519 12097 -17616 -17616 1.0839 0.54352 0.44179 44250 2024-05-07 22:16:37,850 INFO [main.py:798]
{rank 0/64} MD step = 30200 step time: 00:00:00.392553 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:16:43,643 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 108.81 -5551.6 11926 -17477 -17477 1.0878 0.54399 0.44321 44369 2024-05-07 22:17:21,279 INFO [main.py:798]
{rank 0/64} MD step = 30300 step time: 00:00:00.374429 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:17:32,326 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 109.31 -5523.6 11981 -17504 -17504 1.0906 0.54844 0.44403 44502 2024-05-07 22:18:16,983 INFO [main.py:798]
{rank 0/64} MD step = 30400 step time: 00:00:00.431199 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 22:18:25,243 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 109.38 -5574.4 11988 -17563 -17563 1.0938 0.54972 0.44604 44626 2024-05-07 22:19:04,879 INFO [main.py:798]
{rank 0/64} MD step = 30500 step time: 00:00:00.425689 Performance: 36.068 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 22:19:11,407 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 110.21 -5238.9 12080 -17319 -17319 1.0975 0.55131 0.44886 44789 2024-05-07 22:19:49,463 INFO [main.py:798]
{rank 0/64} MD step = 30600 step time: 00:00:00.372915 Performance: 36.076 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:19:55,529 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 110.68 -5376.8 12130 -17507 -17507 1.1006 0.55281 0.45012 44865 2024-05-07 22:20:35,777 INFO [main.py:798]
{rank 0/64} MD step = 30700 step time: 00:00:00.405746 Performance: 36.080 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:20:42,482 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 109.65 -5403.4 12018 -17421 -17421 1.1047 0.55456 0.45062 45013 2024-05-07 22:21:22,193 INFO [main.py:798]
{rank 0/64} MD step = 30800 step time: 00:00:00.425107 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:21:29,448 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 110.22 -5334.5 12081 -17415 -17415 1.1068 0.55736 0.45117 45102 2024-05-07 22:22:08,289 INFO [main.py:798]
{rank 0/64} MD step = 30900 step time: 00:00:00.375154 Performance: 36.088 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:22:17,981 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 109.7 -5601.2 12023 -17625 -17625 1.1102 0.55767 0.4549 45238 2024-05-07 22:22:57,344 INFO [main.py:798]
{rank 0/64} MD step = 31000 step time: 00:00:00.403898 Performance: 36.085 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:23:06,750 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 108.66 -5563.3 11909 -17472 -17472 1.1137 0.55953 0.45479 45345 2024-05-07 22:23:45,795 INFO [main.py:798]
{rank 0/64} MD step = 31100 step time: 00:00:00.378499 Performance: 36.084 ns/day 0.665 hours/ns 2.088 steps/s 2024-05-07 22:24:06,153 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 109.64 -5703.7 12016 -17720 -17720 1.1166 0.56186 0.45643 45447 2024-05-07 22:24:42,481 INFO [main.py:798]
{rank 0/64} MD step = 31200 step time: 00:00:00.391726 Performance: 36.063 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:24:50,051 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 109.16 -5746.3 11964 -17711 -17711 1.1199 0.56577 0.45757 45561 2024-05-07 22:25:30,304 INFO [main.py:798]
{rank 0/64} MD step = 31300 step time: 00:00:00.412397 Performance: 36.063 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:25:35,581 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 109 -5791.9 11947 -17739 -17739 1.1249 0.56858 0.45893 45671 2024-05-07 22:26:15,831 INFO [main.py:798]
{rank 0/64} MD step = 31400 step time: 00:00:00.384864 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 22:26:26,811 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 108.83 -5746.7 11928 -17675 -17675 1.1287 0.57161 0.46054 45800 2024-05-07 22:27:05,974 INFO [main.py:798]
{rank 0/64} MD step = 31500 step time: 00:00:00.381401 Performance: 36.063 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 22:27:17,738 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 110.25 -5641 12084 -17725 -17725 1.1318 0.57497 0.46351 45925 2024-05-07 22:27:57,337 INFO [main.py:798]
{rank 0/64} MD step = 31600 step time: 00:00:00.379606 Performance: 36.055 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:28:08,332 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 109.51 -5851.6 12003 -17854 -17854 1.1356 0.57809 0.46364 46044 2024-05-07 22:28:48,103 INFO [main.py:798]
{rank 0/64} MD step = 31700 step time: 00:00:00.409787 Performance: 36.049 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:28:56,429 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 109.06 -5843.5 11953 -17797 -17797 1.1372 0.58057 0.46633 46191 2024-05-07 22:29:36,419 INFO [main.py:798]
{rank 0/64} MD step = 31800 step time: 00:00:00.408328 Performance: 36.048 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:29:44,481 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 108.64 -5573.8 11907 -17481 -17481 1.1415 0.58414 0.46856 46343 2024-05-07 22:30:23,997 INFO [main.py:798]
{rank 0/64} MD step = 31900 step time: 00:00:00.399101 Performance: 36.048 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:30:34,239 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 109.73 -5465.7 12026 -17492 -17492 1.1438 0.58573 0.46966 46443 2024-05-07 22:31:14,528 INFO [main.py:798]
{rank 0/64} MD step = 32000 step time: 00:00:00.371129 Performance: 36.042 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:31:21,459 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 111.04 -5465.5 12170 -17636 -17636 1.1476 0.5882 0.471 46584 2024-05-07 22:32:01,231 INFO [main.py:798]
{rank 0/64} MD step = 32100 step time: 00:00:00.391231 Performance: 36.045 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:32:09,061 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 110.38 -5621.5 12097 -17719 -17719 1.1505 0.59081 0.47266 46731 2024-05-07 22:32:47,771 INFO [main.py:798]
{rank 0/64} MD step = 32200 step time: 00:00:00.405410 Performance: 36.049 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:32:53,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 6440 110.98 -5386.1 12163 -17550 -17550 1.1524 0.59308 0.47728 46857 2024-05-07 22:33:33,017 INFO [main.py:798]
{rank 0/64} MD step = 32300 step time: 00:00:00.403568 Performance: 36.055 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:33:41,838 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 108.42 -5526.2 11884 -17410 -17410 1.1545 0.59428 0.48117 47001 2024-05-07 22:34:21,541 INFO [main.py:798]
{rank 0/64} MD step = 32400 step time: 00:00:00.394396 Performance: 36.053 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:34:28,534 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 110.21 -5566.2 12079 -17645 -17645 1.1588 0.5972 0.4817 47120 2024-05-07 22:35:07,534 INFO [main.py:798]
{rank 0/64} MD step = 32500 step time: 00:00:00.368903 Performance: 36.058 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:35:14,781 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 110.39 -5583 12099 -17682 -17682 1.1618 0.59852 0.48231 47224 2024-05-07 22:35:54,714 INFO [main.py:798]
{rank 0/64} MD step = 32600 step time: 00:00:00.369668 Performance: 36.060 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:36:01,190 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 109.49 -5627.8 12001 -17628 -17628 1.1648 0.60312 0.4845 47352 2024-05-07 22:36:42,661 INFO [main.py:798]
{rank 0/64} MD step = 32700 step time: 00:00:00.384459 Performance: 36.060 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:36:50,606 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 111.28 -5627.3 12197 -17824 -17824 1.1691 0.60839 0.48582 47467 2024-05-07 22:37:30,117 INFO [main.py:798]
{rank 0/64} MD step = 32800 step time: 00:00:00.373897 Performance: 36.061 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:37:39,704 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 109.11 -5916.2 11958 -17874 -17874 1.1731 0.61125 0.48888 47619 2024-05-07 22:38:23,964 INFO [main.py:798]
{rank 0/64} MD step = 32900 step time: 00:00:00.383067 Performance: 36.047 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:38:30,424 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 109.8 -5877.9 12034 -17912 -17912 1.1762 0.61341 0.49018 47761 2024-05-07 22:39:10,911 INFO [main.py:798]
{rank 0/64} MD step = 33000 step time: 00:00:00.388987 Performance: 36.049 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:39:17,019 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 109.73 -5796.3 12026 -17822 -17822 1.18 0.61466 0.49205 47870 2024-05-07 22:39:57,120 INFO [main.py:798]
{rank 0/64} MD step = 33100 step time: 00:00:00.376766 Performance: 36.053 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:40:03,252 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 110.78 -5783.3 12142 -17925 -17925 1.1831 0.61627 0.49347 47988 2024-05-07 22:40:42,421 INFO [main.py:798]
{rank 0/64} MD step = 33200 step time: 00:00:00.396031 Performance: 36.059 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:40:49,418 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 109.13 -5971 11961 -17932 -17932 1.1889 0.6161 0.49652 48124 2024-05-07 22:41:27,264 INFO [main.py:798]
{rank 0/64} MD step = 33300 step time: 00:00:00.404729 Performance: 36.066 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 22:41:34,867 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 109.74 -5761.1 12027 -17788 -17788 1.1906 0.61863 0.49785 48280 2024-05-07 22:42:14,094 INFO [main.py:798]
{rank 0/64} MD step = 33400 step time: 00:00:00.379001 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 22:42:33,162 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 109.16 -5876.2 11964 -17840 -17840 1.1944 0.62175 0.49786 48409 2024-05-07 22:43:13,658 INFO [main.py:798]
{rank 0/64} MD step = 33500 step time: 00:00:00.356292 Performance: 36.042 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:43:18,871 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 109.86 -5746.3 12041 -17787 -17787 1.1985 0.62101 0.49847 48547 2024-05-07 22:44:00,236 INFO [main.py:798]
{rank 0/64} MD step = 33600 step time: 00:00:00.374224 Performance: 36.045 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:44:06,910 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 111.03 -5762.1 12169 -17931 -17931 1.2036 0.62317 0.49976 48633 2024-05-07 22:44:46,143 INFO [main.py:798]
{rank 0/64} MD step = 33700 step time: 00:00:00.376895 Performance: 36.050 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:44:55,503 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 111.06 -5493.1 12172 -17666 -17666 1.209 0.62571 0.49946 48742 2024-05-07 22:45:33,707 INFO [main.py:798]
{rank 0/64} MD step = 33800 step time: 00:00:00.389485 Performance: 36.051 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:45:38,347 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 110.16 -5722.1 12073 -17796 -17796 1.2122 0.6283 0.50037 48847 2024-05-07 22:46:19,924 INFO [main.py:798]
{rank 0/64} MD step = 33900 step time: 00:00:00.394524 Performance: 36.055 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:46:30,802 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 111.19 -5556.8 12187 -17743 -17743 1.2162 0.62962 0.50195 49012 2024-05-07 22:47:10,803 INFO [main.py:798]
{rank 0/64} MD step = 34000 step time: 00:00:00.421775 Performance: 36.048 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:47:17,014 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 110.77 -5664.4 12140 -17805 -17805 1.2191 0.63234 0.50441 49109 2024-05-07 22:47:56,663 INFO [main.py:798]
{rank 0/64} MD step = 34100 step time: 00:00:00.409510 Performance: 36.053 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:48:03,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34100 6820 109.89 -5716 12044 -17760 -17760 1.224 0.63428 0.50807 49260 2024-05-07 22:48:40,771 INFO [main.py:798]
{rank 0/64} MD step = 34200 step time: 00:00:00.390832 Performance: 36.061 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:48:53,445 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 109.1 -5805.3 11958 -17763 -17763 1.2285 0.63701 0.50985 49400 2024-05-07 22:49:32,006 INFO [main.py:798]
{rank 0/64} MD step = 34300 step time: 00:00:00.391037 Performance: 36.054 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:49:40,261 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34300 6860 111.08 -5785.3 12175 -17960 -17960 1.2319 0.63779 0.51429 49455 2024-05-07 22:50:19,363 INFO [main.py:798]
{rank 0/64} MD step = 34400 step time: 00:00:00.400343 Performance: 36.055 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:50:27,308 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 109.91 -5651.3 12047 -17698 -17698 1.2337 0.64 0.51599 49591 2024-05-07 22:51:06,170 INFO [main.py:798]
{rank 0/64} MD step = 34500 step time: 00:00:00.392714 Performance: 36.058 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:51:12,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 108.87 -5865.4 11933 -17798 -17798 1.2385 0.64316 0.51736 49724 2024-05-07 22:51:51,177 INFO [main.py:798]
{rank 0/64} MD step = 34600 step time: 00:00:00.348003 Performance: 36.064 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 22:52:05,841 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 111.38 -5595.2 12207 -17802 -17802 1.2415 0.64484 0.51929 49856 2024-05-07 22:52:43,052 INFO [main.py:798]
{rank 0/64} MD step = 34700 step time: 00:00:00.401969 Performance: 36.055 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:52:49,512 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 110.21 -5827.4 12079 -17906 -17906 1.2435 0.64758 0.51969 49978 2024-05-07 22:53:28,346 INFO [main.py:798]
{rank 0/64} MD step = 34800 step time: 00:00:00.351868 Performance: 36.061 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 22:53:40,461 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 110.22 -5749.7 12080 -17830 -17830 1.2482 0.65028 0.523 50066 2024-05-07 22:54:20,649 INFO [main.py:798]
{rank 0/64} MD step = 34900 step time: 00:00:00.531481 Performance: 36.052 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:54:29,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 34900 6980 110.24 -5806.6 12083 -17889 -17889 1.2538 0.65323 0.52447 50197 2024-05-07 22:55:08,264 INFO [main.py:798]
{rank 0/64} MD step = 35000 step time: 00:00:00.382238 Performance: 36.052 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:55:23,515 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 109.72 -5734.6 12026 -17760 -17760 1.2583 0.65315 0.52496 50340 2024-05-07 22:56:01,888 INFO [main.py:798]
{rank 0/64} MD step = 35100 step time: 00:00:00.393135 Performance: 36.040 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:56:11,339 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 110.17 -5725.7 12075 -17801 -17801 1.2627 0.6552 0.52822 50461 2024-05-07 22:56:50,670 INFO [main.py:798]
{rank 0/64} MD step = 35200 step time: 00:00:00.361048 Performance: 36.038 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:56:58,398 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 109.58 -5987 12010 -17997 -17997 1.266 0.6573 0.53098 50577 2024-05-07 22:57:37,915 INFO [main.py:798]
{rank 0/64} MD step = 35300 step time: 00:00:00.350667 Performance: 36.040 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 22:57:48,710 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 109.39 -6131.9 11990 -18122 -18122 1.2701 0.65947 0.53344 50664 2024-05-07 22:58:28,126 INFO [main.py:798]
{rank 0/64} MD step = 35400 step time: 00:00:00.343088 Performance: 36.035 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 22:58:36,052 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 108.22 -6225.5 11861 -18087 -18087 1.2738 0.66159 0.53569 50829 2024-05-07 22:59:17,305 INFO [main.py:798]
{rank 0/64} MD step = 35500 step time: 00:00:00.441994 Performance: 36.032 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 22:59:25,084 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 108.84 -5938.8 11929 -17868 -17868 1.2763 0.66267 0.5398 50999 2024-05-07 23:00:05,013 INFO [main.py:798]
{rank 0/64} MD step = 35600 step time: 00:00:00.401832 Performance: 36.033 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 23:00:11,586 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 111.12 -5932.4 12179 -18112 -18112 1.2792 0.66501 0.54157 51106 2024-05-07 23:00:48,644 INFO [main.py:798]
{rank 0/64} MD step = 35700 step time: 00:00:00.413967 Performance: 36.042 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 23:00:54,874 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 109.42 -5965.5 11992 -17958 -17958 1.2815 0.66739 0.54376 51245 2024-05-07 23:01:34,168 INFO [main.py:798]
{rank 0/64} MD step = 35800 step time: 00:00:00.391912 Performance: 36.047 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 23:01:41,683 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 7160 107.77 -6207.3 11811 -18019 -18019 1.2851 0.67009 0.54483 51387 2024-05-07 23:02:20,696 INFO [main.py:798]
{rank 0/64} MD step = 35900 step time: 00:00:00.380735 Performance: 36.050 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 23:02:27,221 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 109.61 -5964 12013 -17977 -17977 1.2891 0.67213 0.54776 51535 2024-05-07 23:03:06,538 INFO [main.py:798]
{rank 0/64} MD step = 36000 step time: 00:00:00.408407 Performance: 36.054 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 23:03:12,796 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 110.14 -5876.8 12072 -17949 -17949 1.294 0.67455 0.55066 51656 2024-05-07 23:03:52,484 INFO [main.py:798]
{rank 0/64} MD step = 36100 step time: 00:00:00.362069 Performance: 36.058 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 23:03:59,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 7220 110.43 -5669.7 12104 -17773 -17773 1.299 0.67638 0.55258 51822 2024-05-07 23:04:39,451 INFO [main.py:798]
{rank 0/64} MD step = 36200 step time: 00:00:00.378061 Performance: 36.060 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 23:04:46,433 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 109.94 -5652.4 12050 -17702 -17702 1.3031 0.67845 0.55313 51952 2024-05-07 23:05:25,926 INFO [main.py:798]
{rank 0/64} MD step = 36300 step time: 00:00:00.367175 Performance: 36.063 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 23:05:33,333 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 109.51 -5880.3 12002 -17882 -17882 1.3075 0.68019 0.55559 52101 2024-05-07 23:06:11,270 INFO [main.py:798]
{rank 0/64} MD step = 36400 step time: 00:00:00.401594 Performance: 36.069 ns/day 0.665 hours/ns 2.087 steps/s 2024-05-07 23:06:26,618 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 111.38 -5702.2 12207 -17909 -17909 1.3104 0.68167 0.55873 52257 2024-05-07 23:07:05,022 INFO [main.py:798]
{rank 0/64} MD step = 36500 step time: 00:00:00.407344 Performance: 36.057 ns/day 0.666 hours/ns 2.087 steps/s 2024-05-07 23:07:22,099 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 110.1 -5754 12067 -17821 -17821 1.3149 0.68385 0.56196 52383 2024-05-07 23:08:00,243 INFO [main.py:798]
{rank 0/64} MD step = 36600 step time: 00:00:00.440957 Performance: 36.042 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 23:08:06,464 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 111.64 -5769.3 12236 -18005 -18005 1.3186 0.68762 0.5648 52487 2024-05-07 23:08:45,293 INFO [main.py:798]
{rank 0/64} MD step = 36700 step time: 00:00:00.433068 Performance: 36.048 ns/day 0.666 hours/ns 2.086 steps/s 2024-05-07 23:09:10,561 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 109.51 -5771.8 12002 -17774 -17774 1.3232 0.69088 0.56796 52632 2024-05-07 23:09:49,933 INFO [main.py:798]
{rank 0/64} MD step = 36800 step time: 00:00:00.368309 Performance: 36.014 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:09:57,744 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 110.65 -5794.4 12127 -17922 -17922 1.3288 0.69372 0.5705 52748 2024-05-07 23:10:35,927 INFO [main.py:798]
{rank 0/64} MD step = 36900 step time: 00:00:00.351585 Performance: 36.018 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:10:43,566 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 109.91 -5994.2 12046 -18040 -18040 1.3318 0.69555 0.57257 52859 2024-05-07 23:11:24,235 INFO [main.py:798]
{rank 0/64} MD step = 37000 step time: 00:00:00.389218 Performance: 36.017 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:11:32,318 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 110.13 -6030.5 12071 -18101 -18101 1.3356 0.69914 0.57407 52968 2024-05-07 23:12:13,789 INFO [main.py:798]
{rank 0/64} MD step = 37100 step time: 00:00:00.419311 Performance: 36.014 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:12:30,323 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 7420 111.34 -5979.6 12203 -18182 -18182 1.3393 0.70175 0.57508 53127 2024-05-07 23:13:12,444 INFO [main.py:798]
{rank 0/64} MD step = 37200 step time: 00:00:00.354248 Performance: 35.992 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:13:22,522 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 112.12 -5773.8 12288 -18062 -18062 1.3411 0.70457 0.57523 53255 2024-05-07 23:14:00,138 INFO [main.py:798]
{rank 0/64} MD step = 37300 step time: 00:00:00.355819 Performance: 35.993 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:14:10,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 7460 110.2 -6070.8 12078 -18149 -18149 1.3453 0.70678 0.57767 53374 2024-05-07 23:14:49,623 INFO [main.py:798]
{rank 0/64} MD step = 37400 step time: 00:00:00.428642 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:14:59,550 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 110.19 -6062.8 12077 -18139 -18139 1.348 0.70833 0.5818 53498 2024-05-07 23:15:35,969 INFO [main.py:798]
{rank 0/64} MD step = 37500 step time: 00:00:00.366425 Performance: 35.993 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:15:41,376 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 109.65 -5777.2 12018 -17795 -17795 1.3494 0.71154 0.58205 53628 2024-05-07 23:16:22,113 INFO [main.py:798]
{rank 0/64} MD step = 37600 step time: 00:00:00.406298 Performance: 35.997 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:16:31,096 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 108.89 -6042.7 11935 -17977 -17977 1.3551 0.71555 0.58583 53734 2024-05-07 23:17:11,197 INFO [main.py:798]
{rank 0/64} MD step = 37700 step time: 00:00:00.393403 Performance: 35.995 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:17:20,321 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 109.59 -5835.6 12011 -17846 -17846 1.3597 0.7196 0.58775 53847 2024-05-07 23:17:59,546 INFO [main.py:798]
{rank 0/64} MD step = 37800 step time: 00:00:00.416198 Performance: 35.994 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:18:06,360 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 111.79 -5609.5 12253 -17862 -17862 1.364 0.72212 0.58979 54036 2024-05-07 23:18:45,367 INFO [main.py:798]
{rank 0/64} MD step = 37900 step time: 00:00:00.413285 Performance: 35.998 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:18:53,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 7580 110.05 -5833.6 12061 -17895 -17895 1.3683 0.72282 0.59135 54101 2024-05-07 23:19:29,952 INFO [main.py:798]
{rank 0/64} MD step = 38000 step time: 00:00:00.341114 Performance: 36.005 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 23:19:36,846 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 110.49 -5881.5 12110 -17991 -17991 1.372 0.7253 0.59264 54253 2024-05-07 23:20:17,005 INFO [main.py:798]
{rank 0/64} MD step = 38100 step time: 00:00:00.356184 Performance: 36.007 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 23:20:25,164 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 110.23 -6056.8 12082 -18138 -18138 1.3754 0.72693 0.59494 54365 2024-05-07 23:21:05,299 INFO [main.py:798]
{rank 0/64} MD step = 38200 step time: 00:00:00.391559 Performance: 36.006 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 23:21:13,943 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 111.24 -5763.4 12192 -17955 -17955 1.3783 0.7285 0.59741 54503 2024-05-07 23:21:53,711 INFO [main.py:798]
{rank 0/64} MD step = 38300 step time: 00:00:00.411286 Performance: 36.006 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 23:22:00,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 7660 110.04 -5791.6 12061 -17852 -17852 1.3831 0.72789 0.59858 54644 2024-05-07 23:22:39,606 INFO [main.py:798]
{rank 0/64} MD step = 38400 step time: 00:00:00.354099 Performance: 36.010 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:22:46,359 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 108.55 -6133.8 11897 -18031 -18031 1.3875 0.72903 0.59926 54776 2024-05-07 23:23:25,291 INFO [main.py:798]
{rank 0/64} MD step = 38500 step time: 00:00:00.322069 Performance: 36.014 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:23:30,794 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 108.98 -6026.3 11944 -17970 -17970 1.3903 0.72948 0.60184 54878 2024-05-07 23:24:11,036 INFO [main.py:798]
{rank 0/64} MD step = 38600 step time: 00:00:00.364410 Performance: 36.019 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:24:18,796 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 38600 7720 110.02 -5757 12058 -17815 -17815 1.3927 0.7319 0.60335 55053 2024-05-07 23:24:59,007 INFO [main.py:798]
{rank 0/64} MD step = 38700 step time: 00:00:00.405178 Performance: 36.019 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:25:07,763 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 109.77 -5765.4 12031 -17796 -17796 1.3967 0.73417 0.60583 55178 2024-05-07 23:25:46,972 INFO [main.py:798]
{rank 0/64} MD step = 38800 step time: 00:00:00.418722 Performance: 36.019 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:25:57,626 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 109.04 -6018.3 11951 -17970 -17970 1.3997 0.73472 0.60944 55322 2024-05-07 23:26:37,363 INFO [main.py:798]
{rank 0/64} MD step = 38900 step time: 00:00:00.412216 Performance: 36.014 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:26:42,193 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 109.53 -6004 12005 -18009 -18009 1.402 0.73597 0.61178 55425 2024-05-07 23:27:23,246 INFO [main.py:798]
{rank 0/64} MD step = 39000 step time: 00:00:00.421833 Performance: 36.018 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:27:30,255 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 108.32 -6016.9 11872 -17889 -17889 1.4061 0.7365 0.61316 55570 2024-05-07 23:28:08,445 INFO [main.py:798]
{rank 0/64} MD step = 39100 step time: 00:00:00.382850 Performance: 36.023 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 23:28:15,510 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 111.09 -5652.6 12175 -17828 -17828 1.4082 0.73717 0.61424 55720 2024-05-07 23:28:54,727 INFO [main.py:798]
{rank 0/64} MD step = 39200 step time: 00:00:00.403217 Performance: 36.027 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 23:29:04,579 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 110.16 -5803.4 12073 -17877 -17877 1.4127 0.73886 0.61451 55807 2024-05-07 23:29:45,330 INFO [main.py:798]
{rank 0/64} MD step = 39300 step time: 00:00:00.367051 Performance: 36.021 ns/day 0.666 hours/ns 2.085 steps/s 2024-05-07 23:29:59,894 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 110.53 -5727.7 12114 -17842 -17842 1.415 0.74029 0.61443 55943 2024-05-07 23:30:40,237 INFO [main.py:798]
{rank 0/64} MD step = 39400 step time: 00:00:00.382571 Performance: 36.008 ns/day 0.667 hours/ns 2.084 steps/s 2024-05-07 23:30:46,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 7880 109.3 -5633.2 11980 -17613 -17613 1.4164 0.74234 0.61565 56110 2024-05-07 23:31:26,407 INFO [main.py:798]
{rank 0/64} MD step = 39500 step time: 00:00:00.392421 Performance: 36.012 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:31:35,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 110.16 -5614.5 12074 -17688 -17688 1.4212 0.74405 0.61716 56231 2024-05-07 23:32:12,714 INFO [main.py:798]
{rank 0/64} MD step = 39600 step time: 00:00:00.341482 Performance: 36.015 ns/day 0.666 hours/ns 2.084 steps/s 2024-05-07 23:32:35,868 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 110.07 -5729.2 12064 -17793 -17793 1.4253 0.74583 0.61969 56357 2024-05-07 23:33:19,916 INFO [main.py:798]
{rank 0/64} MD step = 39700 step time: 00:00:00.350936 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:33:31,447 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 110.33 -5527.4 12092 -17620 -17620 1.4287 0.7465 0.62148 56476 2024-05-07 23:34:09,776 INFO [main.py:798]
{rank 0/64} MD step = 39800 step time: 00:00:00.393081 Performance: 35.975 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:34:16,980 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 108.79 -5784.7 11924 -17709 -17709 1.4338 0.75018 0.62518 56603 2024-05-07 23:34:56,422 INFO [main.py:798]
{rank 0/64} MD step = 39900 step time: 00:00:00.470045 Performance: 35.978 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:35:04,087 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 107.74 -6052.3 11808 -17861 -17861 1.4387 0.75206 0.62615 56697 2024-05-07 23:35:43,944 INFO [main.py:798]
{rank 0/64} MD step = 40000 step time: 00:00:00.413891 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:35:52,199 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 110.03 -5610.9 12060 -17671 -17671 1.4416 0.75576 0.62838 56841 2024-05-07 23:36:31,430 INFO [main.py:798]
{rank 0/64} MD step = 40100 step time: 00:00:00.406922 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:36:42,867 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 109.55 -5662.5 12007 -17670 -17670 1.4452 0.75698 0.63006 56974 2024-05-07 23:37:21,693 INFO [main.py:798]
{rank 0/64} MD step = 40200 step time: 00:00:00.415478 Performance: 35.976 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:37:29,127 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 108.91 -5716.7 11937 -17654 -17654 1.4503 0.75882 0.63097 57102 2024-05-07 23:38:07,106 INFO [main.py:798]
{rank 0/64} MD step = 40300 step time: 00:00:00.425248 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:38:14,673 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 8060 109.24 -5612.7 11973 -17586 -17586 1.4542 0.75981 0.63168 57208 2024-05-07 23:38:51,023 INFO [main.py:798]
{rank 0/64} MD step = 40400 step time: 00:00:00.352000 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:38:59,018 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 112.18 -5323.4 12295 -17618 -17618 1.4568 0.76351 0.63394 57348 2024-05-07 23:39:38,937 INFO [main.py:798]
{rank 0/64} MD step = 40500 step time: 00:00:00.383471 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:39:45,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 110.82 -5578.4 12146 -17725 -17725 1.4599 0.76374 0.63537 57437 2024-05-07 23:40:25,900 INFO [main.py:798]
{rank 0/64} MD step = 40600 step time: 00:00:00.391091 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:40:34,534 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 110.42 -5559.2 12102 -17661 -17661 1.4633 0.7645 0.63729 57578 2024-05-07 23:41:15,095 INFO [main.py:798]
{rank 0/64} MD step = 40700 step time: 00:00:00.414732 Performance: 35.988 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:41:24,357 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 111.03 -5512.8 12169 -17681 -17681 1.4668 0.76522 0.63804 57709 2024-05-07 23:42:02,496 INFO [main.py:798]
{rank 0/64} MD step = 40800 step time: 00:00:00.427565 Performance: 35.989 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:42:14,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 8160 110.13 -5767.6 12070 -17838 -17838 1.4721 0.76759 0.63924 57797 2024-05-07 23:42:53,988 INFO [main.py:798]
{rank 0/64} MD step = 40900 step time: 00:00:00.449565 Performance: 35.983 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:43:00,132 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 110.81 -5416.5 12145 -17562 -17562 1.4762 0.76922 0.6408 57943 2024-05-07 23:43:39,775 INFO [main.py:798]
{rank 0/64} MD step = 41000 step time: 00:00:00.403537 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:43:46,846 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 109.18 -5638.9 11967 -17605 -17605 1.4791 0.77094 0.64339 58061 2024-05-07 23:44:25,424 INFO [main.py:798]
{rank 0/64} MD step = 41100 step time: 00:00:00.387264 Performance: 35.991 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:44:32,199 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 111.33 -5625.1 12202 -17827 -17827 1.4838 0.77307 0.64665 58165 2024-05-07 23:45:16,573 INFO [main.py:798]
{rank 0/64} MD step = 41200 step time: 00:00:00.392223 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:45:24,145 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 109.92 -5644.5 12048 -17692 -17692 1.4853 0.77475 0.64859 58308 2024-05-07 23:46:03,564 INFO [main.py:798]
{rank 0/64} MD step = 41300 step time: 00:00:00.428660 Performance: 35.987 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:46:13,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 8260 109.32 -5646.7 11981 -17628 -17628 1.4875 0.77827 0.64987 58480 2024-05-07 23:46:53,252 INFO [main.py:798]
{rank 0/64} MD step = 41400 step time: 00:00:00.411604 Performance: 35.984 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:46:59,392 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 111.86 -5330.2 12260 -17591 -17591 1.4908 0.78069 0.65284 58581 2024-05-07 23:47:38,459 INFO [main.py:798]
{rank 0/64} MD step = 41500 step time: 00:00:00.394812 Performance: 35.989 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:47:47,100 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 109.15 -5440.4 11963 -17403 -17403 1.4944 0.78092 0.65501 58716 2024-05-07 23:48:26,617 INFO [main.py:798]
{rank 0/64} MD step = 41600 step time: 00:00:00.414726 Performance: 35.989 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:48:34,270 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 109.04 -5510.2 11951 -17461 -17461 1.4992 0.78258 0.6571 58819 2024-05-07 23:49:14,278 INFO [main.py:798]
{rank 0/64} MD step = 41700 step time: 00:00:00.419447 Performance: 35.990 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:49:21,234 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 111.27 -5299.1 12195 -17494 -17494 1.5037 0.7843 0.6587 58946 2024-05-07 23:50:00,546 INFO [main.py:798]
{rank 0/64} MD step = 41800 step time: 00:00:00.457801 Performance: 35.993 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:50:07,966 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 109.68 -5160 12021 -17181 -17181 1.5076 0.78545 0.66065 59074 2024-05-07 23:50:46,933 INFO [main.py:798]
{rank 0/64} MD step = 41900 step time: 00:00:00.412379 Performance: 35.996 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:50:55,692 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 111.28 -5164.4 12197 -17361 -17361 1.5112 0.78679 0.66312 59178 2024-05-07 23:51:34,260 INFO [main.py:798]
{rank 0/64} MD step = 42000 step time: 00:00:00.394053 Performance: 35.997 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-07 23:51:50,827 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 108.46 -5157.2 11887 -17044 -17044 1.515 0.78798 0.66705 59301 2024-05-07 23:52:32,661 INFO [main.py:798]
{rank 0/64} MD step = 42100 step time: 00:00:00.360837 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:52:40,947 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 110.19 -5211.6 12077 -17289 -17289 1.5199 0.79006 0.6695 59407 2024-05-07 23:53:21,112 INFO [main.py:798]
{rank 0/64} MD step = 42200 step time: 00:00:00.392665 Performance: 35.978 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:53:30,095 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 111.42 -4933.8 12211 -17145 -17145 1.5218 0.79155 0.67162 59553 2024-05-07 23:54:10,019 INFO [main.py:798]
{rank 0/64} MD step = 42300 step time: 00:00:00.361919 Performance: 35.976 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:54:27,211 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 109.33 -5187.7 11983 -17170 -17170 1.5259 0.79199 0.67436 59669 2024-05-07 23:55:08,931 INFO [main.py:798]
{rank 0/64} MD step = 42400 step time: 00:00:00.361111 Performance: 35.957 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 23:55:15,177 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 112.21 -4949 12298 -17247 -17247 1.5285 0.79404 0.6783 59762 2024-05-07 23:55:54,683 INFO [main.py:798]
{rank 0/64} MD step = 42500 step time: 00:00:00.383000 Performance: 35.961 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 23:56:02,307 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 110.42 -5094.8 12102 -17196 -17196 1.5324 0.79617 0.68002 59904 2024-05-07 23:56:39,384 INFO [main.py:798]
{rank 0/64} MD step = 42600 step time: 00:00:00.354025 Performance: 35.967 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 23:56:45,380 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 111.17 -5151.2 12185 -17336 -17336 1.537 0.79726 0.68091 60009 2024-05-07 23:57:26,031 INFO [main.py:798]
{rank 0/64} MD step = 42700 step time: 00:00:00.352362 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-07 23:57:42,905 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 111.9 -5020.2 12264 -17284 -17284 1.5407 0.8001 0.684 60152 2024-05-07 23:58:21,688 INFO [main.py:798]
{rank 0/64} MD step = 42800 step time: 00:00:00.402327 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 23:58:27,797 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 108.58 -5274.8 11900 -17175 -17175 1.5443 0.80204 0.684 60238 2024-05-07 23:59:09,911 INFO [main.py:798]
{rank 0/64} MD step = 42900 step time: 00:00:00.421984 Performance: 35.956 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-07 23:59:18,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 42900 8580 110.43 -5144.5 12103 -17248 -17248 1.5482 0.80205 0.68471 60370 2024-05-07 23:59:57,510 INFO [main.py:798]
{rank 0/64} MD step = 43000 step time: 00:00:00.423367 Performance: 35.957 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 00:00:03,205 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 111.42 -4986 12212 -17198 -17198 1.5529 0.80311 0.68804 60497 2024-05-08 00:00:43,247 INFO [main.py:798]
{rank 0/64} MD step = 43100 step time: 00:00:00.389956 Performance: 35.961 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 00:00:50,350 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 109.4 -5039.3 11991 -17030 -17030 1.5559 0.80587 0.69063 60592 2024-05-08 00:01:29,755 INFO [main.py:798]
{rank 0/64} MD step = 43200 step time: 00:00:00.435787 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 00:01:35,835 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 110.85 -5012.6 12150 -17162 -17162 1.559 0.80953 0.69269 60735 2024-05-08 00:02:16,005 INFO [main.py:798]
{rank 0/64} MD step = 43300 step time: 00:00:00.398881 Performance: 35.966 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 00:02:23,070 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 108.46 -5472.6 11887 -17359 -17359 1.5612 0.81239 0.69453 60805 2024-05-08 00:03:02,499 INFO [main.py:798]
{rank 0/64} MD step = 43400 step time: 00:00:00.405373 Performance: 35.969 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 00:03:10,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 8680 110.2 -5198.7 12078 -17277 -17277 1.564 0.81518 0.69836 60936 2024-05-08 00:03:49,705 INFO [main.py:798]
{rank 0/64} MD step = 43500 step time: 00:00:00.417273 Performance: 35.971 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 00:03:57,031 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 108.61 -5341.6 11903 -17245 -17245 1.5687 0.81647 0.69823 61116 2024-05-08 00:04:33,060 INFO [main.py:798]
{rank 0/64} MD step = 43600 step time: 00:00:00.396425 Performance: 35.979 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 00:04:43,497 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 110.76 -5255.6 12139 -17395 -17395 1.573 0.81887 0.69951 61194 2024-05-08 00:05:22,429 INFO [main.py:798]
{rank 0/64} MD step = 43700 step time: 00:00:00.367902 Performance: 35.976 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 00:05:28,977 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 110.35 -5156.3 12094 -17250 -17250 1.5772 0.82088 0.70247 61360 2024-05-08 00:06:07,983 INFO [main.py:798]
{rank 0/64} MD step = 43800 step time: 00:00:00.379992 Performance: 35.980 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 00:06:14,763 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 43800 8760 107.62 -5371 11795 -17166 -17166 1.5805 0.82184 0.70332 61457 2024-05-08 00:06:55,226 INFO [main.py:798]
{rank 0/64} MD step = 43900 step time: 00:00:00.361671 Performance: 35.982 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 00:07:02,857 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 108.92 -5301.8 11938 -17240 -17240 1.5829 0.8234 0.70513 61585 2024-05-08 00:07:41,235 INFO [main.py:798]
{rank 0/64} MD step = 44000 step time: 00:00:00.370295 Performance: 35.985 ns/day 0.667 hours/ns 2.082 steps/s 2024-05-08 00:07:47,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 109.83 -5439.1 12038 -17477 -17477 1.5858 0.82466 0.70686 61669 2024-05-08 00:08:26,776 INFO [main.py:798]
{rank 0/64} MD step = 44100 step time: 00:00:00.380087 Performance: 35.989 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 00:08:32,208 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 109.56 -5203.1 12008 -17211 -17211 1.5889 0.82528 0.70612 61822 2024-05-08 00:09:14,007 INFO [main.py:798]
{rank 0/64} MD step = 44200 step time: 00:00:00.383550 Performance: 35.991 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 00:09:20,589 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 109.91 -5198 12046 -17244 -17244 1.5932 0.82601 0.7064 61942 2024-05-08 00:09:58,576 INFO [main.py:798]
{rank 0/64} MD step = 44300 step time: 00:00:00.387944 Performance: 35.997 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 00:10:04,258 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 109 -5423.5 11947 -17370 -17370 1.5964 0.82751 0.7073 62067 2024-05-08 00:10:45,635 INFO [main.py:798]
{rank 0/64} MD step = 44400 step time: 00:00:00.423947 Performance: 35.998 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 00:10:54,808 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 111.27 -4950.8 12195 -17146 -17146 1.6011 0.82915 0.70937 62229 2024-05-08 00:11:31,611 INFO [main.py:798]
{rank 0/64} MD step = 44500 step time: 00:00:00.426825 Performance: 36.002 ns/day 0.667 hours/ns 2.083 steps/s 2024-05-08 00:12:05,009 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 111.46 -5329.1 12217 -17546 -17546 1.6064 0.83121 0.70894 62291 2024-05-08 00:12:43,112 INFO [main.py:798]
{rank 0/64} MD step = 44600 step time: 00:00:00.400732 Performance: 35.962 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 00:12:51,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 8920 109.9 -5092.2 12045 -17137 -17137 1.6103 0.83475 0.71036 62469 2024-05-08 00:13:30,650 INFO [main.py:798]
{rank 0/64} MD step = 44700 step time: 00:00:00.363563 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 00:13:38,758 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 109.95 -5112 12050 -17162 -17162 1.614 0.83549 0.71137 62591 2024-05-08 00:14:18,589 INFO [main.py:798]
{rank 0/64} MD step = 44800 step time: 00:00:00.358435 Performance: 35.963 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 00:14:25,661 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 109.33 -5235.9 11982 -17218 -17218 1.6171 0.83841 0.71255 62681 2024-05-08 00:15:04,980 INFO [main.py:798]
{rank 0/64} MD step = 44900 step time: 00:00:00.409505 Performance: 35.966 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 00:15:16,568 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 108.47 -5471 11888 -17359 -17359 1.6205 0.83917 0.71379 62792 2024-05-08 00:15:55,849 INFO [main.py:798]
{rank 0/64} MD step = 45000 step time: 00:00:00.417780 Performance: 35.961 ns/day 0.667 hours/ns 2.081 steps/s 2024-05-08 00:18:48,013 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 111.79 -5340.5 12252 -17593 -17593 1.6244 0.84039 0.71677 62922 2024-05-08 00:19:26,455 INFO [main.py:798]
{rank 0/64} MD step = 45100 step time: 00:00:00.371581 Performance: 35.694 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-08 00:21:05,152 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 108.39 -5509.2 11880 -17389 -17389 1.6284 0.84185 0.71947 63042 2024-05-08 00:21:47,444 INFO [main.py:798]
{rank 0/64} MD step = 45200 step time: 00:00:00.385197 Performance: 35.543 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-08 00:24:13,718 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 109.63 -5374.4 12015 -17389 -17389 1.632 0.84195 0.7221 63189 2024-05-08 00:24:56,703 INFO [main.py:798]
{rank 0/64} MD step = 45300 step time: 00:00:00.357526 Performance: 35.318 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-08 00:26:47,328 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 109.54 -5401.7 12006 -17407 -17407 1.6349 0.8439 0.7239 63316 2024-05-08 00:27:39,299 INFO [main.py:798]
{rank 0/64} MD step = 45400 step time: 00:00:00.375555 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-08 00:29:22,161 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 108.96 -5359.8 11942 -17302 -17302 1.6401 0.84557 0.72484 63426 2024-05-08 00:30:07,351 INFO [main.py:798]
{rank 0/64} MD step = 45500 step time: 00:00:00.377835 Performance: 34.983 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 00:30:27,825 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 109 -5469.2 11947 -17416 -17416 1.6444 0.84744 0.72743 63537 2024-05-08 00:31:04,799 INFO [main.py:798]
{rank 0/64} MD step = 45600 step time: 00:00:00.384476 Performance: 34.971 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-08 00:31:40,076 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 110.52 -5093.1 12113 -17206 -17206 1.6482 0.8478 0.72955 63682 2024-05-08 00:32:16,800 INFO [main.py:798]
{rank 0/64} MD step = 45700 step time: 00:00:00.350032 Performance: 34.936 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-08 00:32:50,211 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 110.13 -5133.8 12070 -17204 -17204 1.6528 0.84999 0.7312 63806 2024-05-08 00:33:35,057 INFO [main.py:798]
{rank 0/64} MD step = 45800 step time: 00:00:00.347814 Performance: 34.891 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-08 00:35:29,391 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 9160 109.39 -4912.2 11990 -16902 -16902 1.6561 0.85136 0.73275 63923 2024-05-08 00:36:05,546 INFO [main.py:798]
{rank 0/64} MD step = 45900 step time: 00:00:00.357469 Performance: 34.737 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-08 00:37:49,316 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 108.73 -5299.3 11917 -17216 -17216 1.658 0.85247 0.73638 64036 2024-05-08 00:38:50,080 INFO [main.py:798]
{rank 0/64} MD step = 46000 step time: 00:00:00.371836 Performance: 34.564 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-08 00:39:02,727 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 110.3 -5137.2 12089 -17226 -17226 1.661 0.8548 0.73733 64150 2024-05-08 00:39:38,924 INFO [main.py:798]
{rank 0/64} MD step = 46100 step time: 00:00:00.370961 Performance: 34.566 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-08 00:39:50,148 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 108.72 -5372.3 11916 -17288 -17288 1.6655 0.85654 0.73899 64245 2024-05-08 00:40:24,304 INFO [main.py:798]
{rank 0/64} MD step = 46200 step time: 00:00:00.328762 Performance: 34.572 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 00:40:30,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 9240 108.44 -5399.6 11885 -17284 -17284 1.6708 0.86016 0.74042 64368 2024-05-08 00:41:03,573 INFO [main.py:798]
{rank 0/64} MD step = 46300 step time: 00:00:00.359243 Performance: 34.588 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-08 00:41:19,113 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 110.67 -5225.3 12130 -17355 -17355 1.6746 0.8614 0.74103 64485 2024-05-08 00:41:55,302 INFO [main.py:798]
{rank 0/64} MD step = 46400 step time: 00:00:00.319181 Performance: 34.586 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-08 00:44:02,355 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 110.24 -5139.8 12083 -17223 -17223 1.6767 0.86294 0.74435 64617 2024-05-08 00:44:46,111 INFO [main.py:798]
{rank 0/64} MD step = 46500 step time: 00:00:00.366929 Performance: 34.407 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-08 00:45:01,675 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 107.65 -5295.8 11799 -17095 -17095 1.6796 0.86675 0.74615 64765 2024-05-08 00:45:37,750 INFO [main.py:798]
{rank 0/64} MD step = 46600 step time: 00:00:00.360791 Performance: 34.405 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-08 00:45:44,103 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 110.98 -5005.9 12164 -17169 -17169 1.6829 0.86763 0.74698 64865 2024-05-08 00:46:22,799 INFO [main.py:798]
{rank 0/64} MD step = 46700 step time: 00:00:00.355869 Performance: 34.412 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-08 00:46:36,584 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 110.03 -5318.4 12059 -17378 -17378 1.6868 0.86782 0.74945 64953 2024-05-08 00:47:13,092 INFO [main.py:798]
{rank 0/64} MD step = 46800 step time: 00:00:00.387227 Performance: 34.412 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-08 00:47:25,225 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 110.27 -5201.6 12086 -17288 -17288 1.6897 0.86933 0.7513 65097 2024-05-08 00:48:12,826 INFO [main.py:798]
{rank 0/64} MD step = 46900 step time: 00:00:00.368067 Performance: 34.398 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-08 00:50:47,532 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 109.94 -5148.3 12050 -17198 -17198 1.6949 0.87132 0.75218 65236 2024-05-08 00:51:24,900 INFO [main.py:798]
{rank 0/64} MD step = 47000 step time: 00:00:00.392622 Performance: 34.193 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-08 00:53:50,629 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 111.4 -5065.2 12210 -17275 -17275 1.6989 0.87179 0.75454 65305 2024-05-08 00:54:28,297 INFO [main.py:798]
{rank 0/64} MD step = 47100 step time: 00:00:00.396560 Performance: 34.003 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-08 00:56:13,858 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 112.32 -4960.5 12311 -17271 -17271 1.7026 0.87428 0.75661 65434 2024-05-08 00:57:05,581 INFO [main.py:798]
{rank 0/64} MD step = 47200 step time: 00:00:00.422310 Performance: 33.853 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-08 00:59:17,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 9440 109.15 -5374.1 11963 -17338 -17338 1.707 0.87694 0.76073 65525 2024-05-08 00:59:57,240 INFO [main.py:798]
{rank 0/64} MD step = 47300 step time: 00:00:00.366475 Performance: 33.685 ns/day 0.712 hours/ns 1.949 steps/s 2024-05-08 01:02:06,423 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 109.76 -5224.1 12030 -17254 -17254 1.7087 0.87708 0.76127 65658 2024-05-08 01:02:43,132 INFO [main.py:798]
{rank 0/64} MD step = 47400 step time: 00:00:00.327088 Performance: 33.527 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-08 01:04:16,566 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 109.7 -5350.7 12023 -17373 -17373 1.7144 0.87643 0.76469 65787 2024-05-08 01:04:57,676 INFO [main.py:798]
{rank 0/64} MD step = 47500 step time: 00:00:00.341078 Performance: 33.413 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-08 01:06:28,943 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 111.02 -5239.6 12168 -17408 -17408 1.7182 0.87837 0.76684 65883 2024-05-08 01:07:04,817 INFO [main.py:798]
{rank 0/64} MD step = 47600 step time: 00:00:00.367799 Performance: 33.311 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-08 01:08:25,035 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 110.72 -5154.5 12135 -17289 -17289 1.7226 0.87809 0.77096 66035 2024-05-08 01:09:21,761 INFO [main.py:798]
{rank 0/64} MD step = 47700 step time: 00:00:00.379298 Performance: 33.197 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-08 01:10:41,766 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 47700 9540 110.28 -5227.8 12086 -17314 -17314 1.7283 0.8807 0.77307 66162 2024-05-08 01:11:17,705 INFO [main.py:798]
{rank 0/64} MD step = 47800 step time: 00:00:00.395384 Performance: 33.112 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-08 01:12:07,376 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 110.54 -5190.1 12115 -17306 -17306 1.7326 0.88517 0.775 66258 2024-05-08 01:12:42,292 INFO [main.py:798]
{rank 0/64} MD step = 47900 step time: 00:00:00.336369 Performance: 33.069 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-08 01:14:52,494 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 109.95 -5241.6 12051 -17292 -17292 1.736 0.8878 0.77728 66411 2024-05-08 01:15:29,631 INFO [main.py:798]
{rank 0/64} MD step = 48000 step time: 00:00:00.347514 Performance: 32.918 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-08 01:16:23,062 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 111.14 -5259.8 12181 -17441 -17441 1.7403 0.88912 0.77942 66492 2024-05-08 01:17:43,188 INFO [main.py:798]
{rank 0/64} MD step = 48100 step time: 00:00:00.347866 Performance: 32.813 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-08 01:19:41,859 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 110.87 -5087.9 12151 -17239 -17239 1.7443 0.88973 0.78218 66658 2024-05-08 01:20:23,019 INFO [main.py:798]
{rank 0/64} MD step = 48200 step time: 00:00:00.350910 Performance: 32.675 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-08 01:22:25,276 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 109.72 -5282 12025 -17307 -17307 1.7478 0.89079 0.78505 66773 2024-05-08 01:23:04,753 INFO [main.py:798]
{rank 0/64} MD step = 48300 step time: 00:00:00.323502 Performance: 32.536 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-08 01:24:17,827 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 111.76 -5033.4 12249 -17282 -17282 1.7512 0.89205 0.7877 66943 2024-05-08 01:24:52,644 INFO [main.py:798]
{rank 0/64} MD step = 48400 step time: 00:00:00.328414 Performance: 32.467 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-08 01:26:15,646 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 110.21 -4923.7 12080 -17003 -17003 1.7543 0.89335 0.79037 67047 2024-05-08 01:27:00,327 INFO [main.py:798]
{rank 0/64} MD step = 48500 step time: 00:00:00.361309 Performance: 32.374 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-08 01:28:14,360 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 111.39 -5156.6 12208 -17365 -17365 1.7586 0.89567 0.79191 67150 2024-05-08 01:28:50,197 INFO [main.py:798]
{rank 0/64} MD step = 48600 step time: 00:00:00.364167 Performance: 32.303 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 01:29:42,535 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 110.85 -5258.9 12149 -17408 -17408 1.762 0.89554 0.79253 67260 2024-05-08 01:30:19,254 INFO [main.py:798]
{rank 0/64} MD step = 48700 step time: 00:00:00.343110 Performance: 32.259 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-08 01:31:34,654 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 110.07 -5425.9 12063 -17489 -17489 1.7652 0.89464 0.79456 67360 2024-05-08 01:32:12,298 INFO [main.py:798]
{rank 0/64} MD step = 48800 step time: 00:00:00.424961 Performance: 32.186 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-08 01:32:48,355 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 110.02 -5417.6 12058 -17476 -17476 1.769 0.89588 0.79825 67504 2024-05-08 01:33:39,290 INFO [main.py:798]
{rank 0/64} MD step = 48900 step time: 00:00:00.340553 Performance: 32.145 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-08 01:35:14,196 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 109.22 -5420.4 11971 -17391 -17391 1.7733 0.89735 0.80153 67576 2024-05-08 01:35:51,567 INFO [main.py:798]
{rank 0/64} MD step = 49000 step time: 00:00:00.353914 Performance: 32.050 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-08 01:36:22,533 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 110.52 -5329 12113 -17442 -17442 1.7757 0.89883 0.80239 67740 2024-05-08 01:37:05,605 INFO [main.py:798]
{rank 0/64} MD step = 49100 step time: 00:00:00.363093 Performance: 32.025 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-08 01:37:58,821 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 109.98 -5422.7 12054 -17477 -17477 1.7784 0.89997 0.80534 67834 2024-05-08 01:38:34,943 INFO [main.py:798]
{rank 0/64} MD step = 49200 step time: 00:00:00.374925 Performance: 31.983 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-08 01:40:26,084 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 108.74 -5310.9 11918 -17229 -17229 1.7825 0.90234 0.80834 67981 2024-05-08 01:41:10,357 INFO [main.py:798]
{rank 0/64} MD step = 49300 step time: 00:00:00.330050 Performance: 31.862 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-08 01:42:03,516 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 108.78 -5279.7 11922 -17202 -17202 1.7873 0.90298 0.81058 68072 2024-05-08 01:42:58,945 INFO [main.py:798]
{rank 0/64} MD step = 49400 step time: 00:00:00.354239 Performance: 31.797 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-08 01:44:34,047 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 109.85 -5099.7 12039 -17139 -17139 1.7905 0.90506 0.81275 68210 2024-05-08 01:45:15,933 INFO [main.py:798]
{rank 0/64} MD step = 49500 step time: 00:00:00.349360 Performance: 31.700 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-08 01:46:01,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 111.25 -5017.7 12194 -17211 -17211 1.7945 0.90572 0.81486 68330 2024-05-08 01:46:51,246 INFO [main.py:798]
{rank 0/64} MD step = 49600 step time: 00:00:00.400525 Performance: 31.652 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-08 01:47:13,565 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 112.57 -4634.6 12338 -16973 -16973 1.7989 0.90689 0.8162 68426 2024-05-08 01:47:50,951 INFO [main.py:798]
{rank 0/64} MD step = 49700 step time: 00:00:00.373934 Performance: 31.646 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-08 01:48:18,332 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 111.14 -4749 12181 -16930 -16930 1.8034 0.90912 0.81822 68552 2024-05-08 01:48:55,645 INFO [main.py:798]
{rank 0/64} MD step = 49800 step time: 00:00:00.330901 Performance: 31.634 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-08 01:49:21,600 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 108.62 -5273 11905 -17178 -17178 1.8086 0.90977 0.8193 68658 2024-05-08 01:50:00,583 INFO [main.py:798]
{rank 0/64} MD step = 49900 step time: 00:00:00.334259 Performance: 31.622 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-08 01:50:29,119 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 111.2 -4689.7 12188 -16878 -16878 1.8125 0.9111 0.81922 68774 2024-05-08 01:51:04,895 INFO [main.py:798]
{rank 0/64} MD step = 50000 step time: 00:00:00.373061 Performance: 31.611 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-08 01:51:42,075 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 111.41 -4829.8 12211 -17041 -17041 1.8159 0.91175 0.82256 68868 2024-05-08 01:52:20,483 INFO [main.py:798]
{rank 0/64} MD step = 50100 step time: 00:00:00.331127 Performance: 31.587 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-08 01:52:43,853 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 110.28 -4982.5 12087 -17069 -17069 1.8193 0.91211 0.82424 68979 2024-05-08 01:53:20,947 INFO [main.py:798]
{rank 0/64} MD step = 50200 step time: 00:00:00.358881 Performance: 31.580 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-08 01:55:30,005 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 109.72 -5175.6 12025 -17201 -17201 1.824 0.91394 0.8269 69054 2024-05-08 01:56:07,808 INFO [main.py:798]
{rank 0/64} MD step = 50300 step time: 00:00:00.426349 Performance: 31.452 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-08 01:56:42,328 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 108.35 -5277.9 11875 -17153 -17153 1.8278 0.91472 0.82892 69214 2024-05-08 01:57:22,897 INFO [main.py:798]
{rank 0/64} MD step = 50400 step time: 00:00:00.388786 Performance: 31.429 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-08 01:57:46,598 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 109.35 -5277.5 11985 -17263 -17263 1.8315 0.91601 0.83182 69309 2024-05-08 01:58:23,120 INFO [main.py:798]
{rank 0/64} MD step = 50500 step time: 00:00:00.408702 Performance: 31.423 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-08 01:58:44,486 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 109.51 -5193.3 12002 -17196 -17196 1.836 0.9175 0.83378 69475 2024-05-08 01:59:28,068 INFO [main.py:798]
{rank 0/64} MD step = 50600 step time: 00:00:00.394145 Performance: 31.412 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-08 01:59:45,297 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 109.31 -5151 11981 -17132 -17132 1.8393 0.91811 0.83517 69573 2024-05-08 02:00:23,013 INFO [main.py:798]
{rank 0/64} MD step = 50700 step time: 00:00:00.418008 Performance: 31.412 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-08 02:00:47,870 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 109.85 -5191.9 12040 -17232 -17232 1.8427 0.91811 0.83612 69679 2024-05-08 02:01:27,237 INFO [main.py:798]
{rank 0/64} MD step = 50800 step time: 00:00:00.360516 Performance: 31.402 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-08 02:05:05,743 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 109.49 -5253.9 12000 -17254 -17254 1.8459 0.9195 0.83696 69740 2024-05-08 02:05:51,093 INFO [main.py:798]
{rank 0/64} MD step = 50900 step time: 00:00:00.334948 Performance: 31.169 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-08 02:06:20,832 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 109.97 -5210.7 12052 -17263 -17263 1.8505 0.91961 0.83919 69849 2024-05-08 02:06:58,828 INFO [main.py:798]
{rank 0/64} MD step = 51000 step time: 00:00:00.368862 Performance: 31.156 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-08 02:09:06,545 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 110.5 -5308.3 12111 -17419 -17419 1.8547 0.92059 0.83929 69975 2024-05-08 02:09:42,162 INFO [main.py:798]
{rank 0/64} MD step = 51100 step time: 00:00:00.410214 Performance: 31.038 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-08 02:11:46,263 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 108.56 -5350.1 11898 -17248 -17248 1.8592 0.92344 0.83982 70069 2024-05-08 02:12:22,145 INFO [main.py:798]
{rank 0/64} MD step = 51200 step time: 00:00:00.336932 Performance: 30.925 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-08 02:13:41,095 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 110.11 -5233.2 12068 -17301 -17301 1.8618 0.92489 0.84264 70255 2024-05-08 02:14:15,022 INFO [main.py:798]
{rank 0/64} MD step = 51300 step time: 00:00:00.372778 Performance: 30.863 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-08 02:16:08,944 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 108.71 -5605.6 11915 -17520 -17520 1.8647 0.92483 0.84245 70349 2024-05-08 02:17:07,086 INFO [main.py:798]
{rank 0/64} MD step = 51400 step time: 00:00:00.340517 Performance: 30.739 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-08 02:18:16,514 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 109.87 -5600.6 12042 -17643 -17643 1.8678 0.92387 0.84405 70494 2024-05-08 02:18:53,805 INFO [main.py:798]
{rank 0/64} MD step = 51500 step time: 00:00:00.366211 Performance: 30.686 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-08 02:20:00,218 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 109.86 -5534.2 12041 -17575 -17575 1.8714 0.9255 0.84551 70595 2024-05-08 02:20:38,414 INFO [main.py:798]
{rank 0/64} MD step = 51600 step time: 00:00:00.404856 Performance: 30.635 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-08 02:23:12,868 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 110.88 -5162.7 12153 -17315 -17315 1.8743 0.9276 0.84751 70716 2024-05-08 02:23:50,868 INFO [main.py:798]
{rank 0/64} MD step = 51700 step time: 00:00:00.362503 Performance: 30.493 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-08 02:24:03,042 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 109 -5407.6 11947 -17355 -17355 1.8787 0.92542 0.84983 70848 2024-05-08 02:24:40,091 INFO [main.py:798]
{rank 0/64} MD step = 51800 step time: 00:00:00.411172 Performance: 30.500 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-08 02:24:58,103 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 109.58 -5452.7 12010 -17463 -17463 1.8835 0.92645 0.85353 70961 2024-05-08 02:25:35,261 INFO [main.py:798]
{rank 0/64} MD step = 51900 step time: 00:00:00.386081 Performance: 30.502 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-08 02:25:48,972 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 110.18 -5409.8 12076 -17485 -17485 1.8866 0.92864 0.85593 71115 2024-05-08 02:26:33,702 INFO [main.py:798]
{rank 0/64} MD step = 52000 step time: 00:00:00.375163 Performance: 30.500 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-08 02:26:57,108 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 110 -5432.3 12057 -17489 -17489 1.889 0.9287 0.85605 71251 2024-05-08 02:27:35,937 INFO [main.py:798]
{rank 0/64} MD step = 52100 step time: 00:00:00.370272 Performance: 30.494 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-08 02:28:18,095 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 109.77 -5337.1 12031 -17368 -17368 1.8945 0.93102 0.85956 71392 2024-05-08 02:28:58,130 INFO [main.py:798]
{rank 0/64} MD step = 52200 step time: 00:00:00.408012 Performance: 30.468 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-08 02:29:10,414 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 111.2 -5172.5 12188 -17360 -17360 1.8981 0.93121 0.8618 71515 2024-05-08 02:29:55,340 INFO [main.py:798]
{rank 0/64} MD step = 52300 step time: 00:00:00.377789 Performance: 30.467 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-08 02:30:10,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 10460 108.61 -5419.9 11903 -17323 -17323 1.9013 0.93513 0.86336 71633 2024-05-08 02:30:49,302 INFO [main.py:798]
{rank 0/64} MD step = 52400 step time: 00:00:00.355483 Performance: 30.470 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-08 02:31:04,200 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 110.32 -5208.7 12091 -17300 -17300 1.9059 0.9387 0.86458 71755 2024-05-08 02:31:42,696 INFO [main.py:798]
{rank 0/64} MD step = 52500 step time: 00:00:00.380210 Performance: 30.474 ns/day 0.788 hours/ns 1.764 steps/s 2024-05-08 02:32:01,356 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 109.02 -5552.8 11949 -17502 -17502 1.9084 0.93976 0.86904 71873 2024-05-08 02:32:36,704 INFO [main.py:798]
{rank 0/64} MD step = 52600 step time: 00:00:00.336463 Performance: 30.476 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-08 02:33:05,854 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 110.77 -5119.4 12140 -17260 -17260 1.9147 0.94165 0.86974 71984 2024-05-08 02:33:43,622 INFO [main.py:798]
{rank 0/64} MD step = 52700 step time: 00:00:00.354943 Performance: 30.466 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-08 02:34:03,409 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 108.74 -5461.1 11918 -17379 -17379 1.9177 0.94299 0.87304 72101 2024-05-08 02:34:42,960 INFO [main.py:798]
{rank 0/64} MD step = 52800 step time: 00:00:00.392988 Performance: 30.463 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-08 02:36:04,988 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 110.24 -5406.8 12082 -17489 -17489 1.9221 0.94417 0.87449 72229 2024-05-08 02:36:42,102 INFO [main.py:798]
{rank 0/64} MD step = 52900 step time: 00:00:00.390065 Performance: 30.400 ns/day 0.789 hours/ns 1.759 steps/s 2024-05-08 02:37:18,840 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 110.93 -5383.9 12158 -17542 -17542 1.9249 0.94622 0.87814 72327 2024-05-08 02:37:59,612 INFO [main.py:798]
{rank 0/64} MD step = 53000 step time: 00:00:00.365764 Performance: 30.379 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-08 02:39:25,124 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 109.54 -5523.5 12006 -17529 -17529 1.9297 0.94752 0.8812 72454 2024-05-08 02:40:03,473 INFO [main.py:798]
{rank 0/64} MD step = 53100 step time: 00:00:00.365488 Performance: 30.312 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 02:40:43,317 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 110.28 -5284.2 12087 -17371 -17371 1.9329 0.94821 0.88407 72548 2024-05-08 02:41:19,317 INFO [main.py:798]
{rank 0/64} MD step = 53200 step time: 00:00:00.330312 Performance: 30.293 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 02:42:36,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53200 10640 110.62 -5307.3 12124 -17431 -17431 1.9364 0.95228 0.88839 72707 2024-05-08 02:43:12,692 INFO [main.py:798]
{rank 0/64} MD step = 53300 step time: 00:00:00.378927 Performance: 30.237 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 02:44:11,325 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 10660 108.41 -5627.7 11882 -17510 -17510 1.9394 0.95503 0.88832 72809 2024-05-08 02:44:48,371 INFO [main.py:798]
{rank 0/64} MD step = 53400 step time: 00:00:00.382563 Performance: 30.199 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 02:45:57,601 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 108.03 -5708.5 11841 -17549 -17549 1.9432 0.95693 0.88958 72917 2024-05-08 02:46:33,818 INFO [main.py:798]
{rank 0/64} MD step = 53500 step time: 00:00:00.374392 Performance: 30.152 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 02:47:34,915 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 109.24 -5606.4 11973 -17579 -17579 1.947 0.9607 0.89114 73054 2024-05-08 02:48:53,672 INFO [main.py:798]
{rank 0/64} MD step = 53600 step time: 00:00:00.350672 Performance: 30.071 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 02:49:58,735 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 107.89 -5749.6 11825 -17575 -17575 1.9514 0.96122 0.89251 73174 2024-05-08 02:50:36,177 INFO [main.py:798]
{rank 0/64} MD step = 53700 step time: 00:00:00.404331 Performance: 30.027 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 02:52:27,833 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 110.83 -5600.3 12147 -17747 -17747 1.9539 0.96247 0.89454 73265 2024-05-08 02:53:04,510 INFO [main.py:798]
{rank 0/64} MD step = 53800 step time: 00:00:00.384159 Performance: 29.939 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 02:54:00,976 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 109.07 -5740.1 11954 -17694 -17694 1.9547 0.96242 0.89571 73387 2024-05-08 02:54:42,964 INFO [main.py:798]
{rank 0/64} MD step = 53900 step time: 00:00:00.380649 Performance: 29.900 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 02:55:04,963 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 109.41 -5623.4 11991 -17614 -17614 1.957 0.96464 0.89676 73516 2024-05-08 02:55:42,581 INFO [main.py:798]
{rank 0/64} MD step = 54000 step time: 00:00:00.323296 Performance: 29.898 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 02:55:50,664 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 110.24 -5531.5 12082 -17614 -17614 1.9595 0.96623 0.89936 73653 2024-05-08 02:56:27,550 INFO [main.py:798]
{rank 0/64} MD step = 54100 step time: 00:00:00.326090 Performance: 29.910 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 02:56:47,664 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 109.71 -5595.4 12025 -17620 -17620 1.9627 0.96832 0.90049 73775 2024-05-08 02:57:26,800 INFO [main.py:798]
{rank 0/64} MD step = 54200 step time: 00:00:00.355421 Performance: 29.909 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 03:01:13,684 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 109.85 -5505.5 12040 -17545 -17545 1.9644 0.96893 0.90291 73876 2024-05-08 03:02:16,234 INFO [main.py:798]
{rank 0/64} MD step = 54300 step time: 00:00:00.371568 Performance: 29.690 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 03:03:57,157 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 110.41 -5440.3 12101 -17541 -17541 1.9687 0.97026 0.90559 73984 2024-05-08 03:04:36,836 INFO [main.py:798]
{rank 0/64} MD step = 54400 step time: 00:00:00.428346 Performance: 29.613 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 03:05:51,310 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 54400 10880 108.74 -5503.9 11918 -17422 -17422 1.9742 0.97385 0.90717 74094 2024-05-08 03:06:29,445 INFO [main.py:798]
{rank 0/64} MD step = 54500 step time: 00:00:00.366311 Performance: 29.562 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 03:07:48,876 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 109.69 -5624.8 12022 -17647 -17647 1.9781 0.97415 0.90957 74222 2024-05-08 03:08:26,380 INFO [main.py:798]
{rank 0/64} MD step = 54600 step time: 00:00:00.421145 Performance: 29.508 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 03:09:21,278 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 109.78 -5670.7 12033 -17703 -17703 1.9818 0.97377 0.91255 74343 2024-05-08 03:09:59,958 INFO [main.py:798]
{rank 0/64} MD step = 54700 step time: 00:00:00.391138 Performance: 29.476 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 03:11:02,171 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 112.3 -5230.7 12308 -17539 -17539 1.985 0.97396 0.91555 74467 2024-05-08 03:11:39,864 INFO [main.py:798]
{rank 0/64} MD step = 54800 step time: 00:00:00.366556 Performance: 29.438 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 03:12:51,428 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 110.87 -5360.7 12151 -17512 -17512 1.9875 0.97428 0.91763 74650 2024-05-08 03:13:29,367 INFO [main.py:798]
{rank 0/64} MD step = 54900 step time: 00:00:00.369230 Performance: 29.392 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 03:15:36,216 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 110.21 -5432.8 12079 -17512 -17512 1.9911 0.97564 0.91791 74787 2024-05-08 03:16:11,952 INFO [main.py:798]
{rank 0/64} MD step = 55000 step time: 00:00:00.379429 Performance: 29.298 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 03:17:40,698 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 110.26 -5293.9 12085 -17379 -17379 1.995 0.97708 0.91939 74884 2024-05-08 03:18:17,854 INFO [main.py:798]
{rank 0/64} MD step = 55100 step time: 00:00:00.333745 Performance: 29.238 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 03:20:06,223 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 111 -5173 12166 -17339 -17339 1.9982 0.9783 0.92245 75022 2024-05-08 03:20:43,971 INFO [main.py:798]
{rank 0/64} MD step = 55200 step time: 00:00:00.394928 Performance: 29.160 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 03:24:38,235 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 110.01 -5458 12057 -17515 -17515 2.0029 0.9788 0.92422 75088 2024-05-08 03:25:16,046 INFO [main.py:798]
{rank 0/64} MD step = 55300 step time: 00:00:00.399773 Performance: 28.972 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 03:26:58,811 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 110.03 -5345.4 12060 -17405 -17405 2.0067 0.98086 0.92664 75180 2024-05-08 03:27:36,135 INFO [main.py:798]
{rank 0/64} MD step = 55400 step time: 00:00:00.356097 Performance: 28.901 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 03:29:27,451 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 110.68 -5560.9 12131 -17692 -17692 2.0119 0.98089 0.92965 75296 2024-05-08 03:30:04,284 INFO [main.py:798]
{rank 0/64} MD step = 55500 step time: 00:00:00.394139 Performance: 28.825 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 03:31:25,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 110.04 -5544 12060 -17604 -17604 2.0144 0.98185 0.93163 75433 2024-05-08 03:32:19,533 INFO [main.py:798]
{rank 0/64} MD step = 55600 step time: 00:00:00.372627 Performance: 28.760 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 03:33:32,992 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 110.95 -5318.6 12161 -17479 -17479 2.0159 0.98143 0.93295 75580 2024-05-08 03:34:10,115 INFO [main.py:798]
{rank 0/64} MD step = 55700 step time: 00:00:00.368200 Performance: 28.716 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 03:35:10,670 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 109.94 -5410.7 12050 -17460 -17460 2.0196 0.98242 0.93613 75739 2024-05-08 03:35:57,734 INFO [main.py:798]
{rank 0/64} MD step = 55800 step time: 00:00:00.367284 Performance: 28.676 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 03:37:11,852 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 110.64 -5391.2 12126 -17517 -17517 2.0235 0.9823 0.94009 75856 2024-05-08 03:37:52,085 INFO [main.py:798]
{rank 0/64} MD step = 55900 step time: 00:00:00.399070 Performance: 28.630 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 03:38:32,089 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 109.12 -5566.7 11959 -17526 -17526 2.0261 0.98572 0.94322 75955 2024-05-08 03:39:51,900 INFO [main.py:798]
{rank 0/64} MD step = 56000 step time: 00:00:00.351328 Performance: 28.580 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 03:41:15,986 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 109.1 -5518 11958 -17476 -17476 2.0298 0.98558 0.94497 76068 2024-05-08 03:41:53,660 INFO [main.py:798]
{rank 0/64} MD step = 56100 step time: 00:00:00.376996 Performance: 28.528 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 03:43:08,424 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 110.17 -5395.3 12074 -17470 -17470 2.0341 0.98604 0.94486 76242 2024-05-08 03:43:47,811 INFO [main.py:798]
{rank 0/64} MD step = 56200 step time: 00:00:00.385697 Performance: 28.483 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 03:45:20,647 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 108.83 -5486.4 11928 -17414 -17414 2.0374 0.98707 0.94504 76346 2024-05-08 03:45:59,669 INFO [main.py:798]
{rank 0/64} MD step = 56300 step time: 00:00:00.376052 Performance: 28.424 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 03:49:07,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 11260 109.82 -5352.2 12036 -17388 -17388 2.0402 0.98954 0.94757 76502 2024-05-08 03:49:45,079 INFO [main.py:798]
{rank 0/64} MD step = 56400 step time: 00:00:00.420259 Performance: 28.288 ns/day 0.848 hours/ns 1.637 steps/s 2024-05-08 03:52:01,771 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 108.93 -5421.1 11939 -17360 -17360 2.0432 0.98908 0.94824 76651 2024-05-08 03:52:43,538 INFO [main.py:798]
{rank 0/64} MD step = 56500 step time: 00:00:00.373733 Performance: 28.192 ns/day 0.851 hours/ns 1.631 steps/s 2024-05-08 03:55:03,925 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 109.41 -5309 11991 -17300 -17300 2.0455 0.99011 0.94969 76742 2024-05-08 03:55:44,227 INFO [main.py:798]
{rank 0/64} MD step = 56600 step time: 00:00:00.401383 Performance: 28.096 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 03:57:47,045 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 108.89 -5511.4 11934 -17446 -17446 2.0501 0.99064 0.95158 76878 2024-05-08 03:59:02,837 INFO [main.py:798]
{rank 0/64} MD step = 56700 step time: 00:00:00.365018 Performance: 27.986 ns/day 0.858 hours/ns 1.620 steps/s 2024-05-08 04:00:54,972 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56700 11340 111.17 -5310.6 12184 -17495 -17495 2.052 0.98996 0.95329 76969 2024-05-08 04:01:34,017 INFO [main.py:798]
{rank 0/64} MD step = 56800 step time: 00:00:00.370394 Performance: 27.914 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 04:02:54,258 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 109.85 -5398 12039 -17437 -17437 2.0563 0.98922 0.95581 77119 2024-05-08 04:03:33,103 INFO [main.py:798]
{rank 0/64} MD step = 56900 step time: 00:00:00.412560 Performance: 27.869 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 04:05:19,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 56900 11380 107.69 -5657.6 11803 -17461 -17461 2.0604 0.98775 0.95643 77250 2024-05-08 04:05:55,951 INFO [main.py:798]
{rank 0/64} MD step = 57000 step time: 00:00:00.389678 Performance: 27.805 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 04:07:39,089 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 109.21 -5419.1 11970 -17389 -17389 2.066 0.98692 0.95897 77368 2024-05-08 04:08:17,427 INFO [main.py:798]
{rank 0/64} MD step = 57100 step time: 00:00:00.359044 Performance: 27.743 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 04:09:27,964 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 109.39 -5374.5 11989 -17364 -17364 2.0689 0.98808 0.96112 77524 2024-05-08 04:10:22,526 INFO [main.py:798]
{rank 0/64} MD step = 57200 step time: 00:00:00.397655 Performance: 27.695 ns/day 0.867 hours/ns 1.603 steps/s 2024-05-08 04:11:26,616 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 110.9 -5325.9 12155 -17481 -17481 2.0726 0.98779 0.96314 77591 2024-05-08 04:12:04,854 INFO [main.py:798]
{rank 0/64} MD step = 57300 step time: 00:00:00.400266 Performance: 27.664 ns/day 0.868 hours/ns 1.601 steps/s 2024-05-08 04:12:45,427 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 108.79 -5461.2 11923 -17384 -17384 2.0776 0.98769 0.96424 77694 2024-05-08 04:13:27,165 INFO [main.py:798]
{rank 0/64} MD step = 57400 step time: 00:00:00.357230 Performance: 27.648 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-08 04:14:24,270 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 109.68 -5479.9 12021 -17501 -17501 2.0816 0.98796 0.96666 77822 2024-05-08 04:15:03,287 INFO [main.py:798]
{rank 0/64} MD step = 57500 step time: 00:00:00.386707 Performance: 27.623 ns/day 0.869 hours/ns 1.599 steps/s 2024-05-08 04:15:55,720 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 109.18 -5595 11966 -17561 -17561 2.0857 0.98697 0.96753 77943 2024-05-08 04:16:33,699 INFO [main.py:798]
{rank 0/64} MD step = 57600 step time: 00:00:00.388459 Performance: 27.601 ns/day 0.870 hours/ns 1.597 steps/s 2024-05-08 04:17:21,804 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 110.36 -5278 12096 -17374 -17374 2.0867 0.98657 0.96958 78087 2024-05-08 04:18:19,110 INFO [main.py:798]
{rank 0/64} MD step = 57700 step time: 00:00:00.374242 Performance: 27.569 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-08 04:19:32,538 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 11540 111.23 -5300.7 12191 -17492 -17492 2.0908 0.98596 0.97183 78185 2024-05-08 04:20:10,326 INFO [main.py:798]
{rank 0/64} MD step = 57800 step time: 00:00:00.396505 Performance: 27.532 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 04:21:06,703 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 110.14 -5479.5 12072 -17551 -17551 2.0934 0.98642 0.97651 78338 2024-05-08 04:22:05,821 INFO [main.py:798]
{rank 0/64} MD step = 57900 step time: 00:00:00.391765 Performance: 27.492 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-08 04:23:27,260 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 109.66 -5703.7 12019 -17723 -17723 2.097 0.98748 0.97759 78462 2024-05-08 04:24:09,933 INFO [main.py:798]
{rank 0/64} MD step = 58000 step time: 00:00:00.355492 Performance: 27.446 ns/day 0.874 hours/ns 1.588 steps/s 2024-05-08 04:24:42,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 109.98 -5520.7 12054 -17575 -17575 2.1005 0.98789 0.97842 78593 2024-05-08 04:25:40,471 INFO [main.py:798]
{rank 0/64} MD step = 58100 step time: 00:00:00.367159 Performance: 27.425 ns/day 0.875 hours/ns 1.587 steps/s 2024-05-08 04:26:29,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 11620 109.73 -5377.9 12027 -17405 -17405 2.1046 0.99059 0.97814 78764 2024-05-08 04:27:07,579 INFO [main.py:798]
{rank 0/64} MD step = 58200 step time: 00:00:00.374186 Performance: 27.407 ns/day 0.876 hours/ns 1.586 steps/s 2024-05-08 04:27:51,986 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 109.05 -5568.9 11952 -17521 -17521 2.1081 0.99204 0.98141 78863 2024-05-08 04:28:36,140 INFO [main.py:798]
{rank 0/64} MD step = 58300 step time: 00:00:00.418678 Performance: 27.388 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-08 04:29:34,374 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 110.47 -5505.1 12107 -17612 -17612 2.1119 0.99104 0.98436 78986 2024-05-08 04:30:13,422 INFO [main.py:798]
{rank 0/64} MD step = 58400 step time: 00:00:00.417963 Performance: 27.363 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-08 04:30:53,934 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 110.37 -5532.1 12097 -17629 -17629 2.1145 0.99189 0.98579 79119 2024-05-08 04:31:32,206 INFO [main.py:798]
{rank 0/64} MD step = 58500 step time: 00:00:00.395671 Performance: 27.351 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-08 04:32:23,049 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 108.29 -5687.7 11868 -17556 -17556 2.1172 0.99298 0.98737 79253 2024-05-08 04:33:01,224 INFO [main.py:798]
{rank 0/64} MD step = 58600 step time: 00:00:00.374617 Performance: 27.332 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-08 04:33:36,223 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 111.33 -5314 12202 -17516 -17516 2.1187 0.9932 0.99116 79369 2024-05-08 04:34:31,109 INFO [main.py:798]
{rank 0/64} MD step = 58700 step time: 00:00:00.392387 Performance: 27.312 ns/day 0.879 hours/ns 1.581 steps/s 2024-05-08 04:35:39,504 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 109.8 -5423.8 12035 -17458 -17458 2.1213 0.99392 0.99266 79492 2024-05-08 04:36:15,722 INFO [main.py:798]
{rank 0/64} MD step = 58800 step time: 00:00:00.376719 Performance: 27.282 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-08 04:37:48,489 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 109.82 -5723.6 12037 -17760 -17760 2.1233 0.99419 0.99383 79545 2024-05-08 04:38:27,016 INFO [main.py:798]
{rank 0/64} MD step = 58900 step time: 00:00:00.378083 Performance: 27.232 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-08 04:39:09,677 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 108.66 -5470 11909 -17379 -17379 2.1289 0.99628 0.99388 79698 2024-05-08 04:39:55,263 INFO [main.py:798]
{rank 0/64} MD step = 59000 step time: 00:00:00.394948 Performance: 27.214 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 04:40:32,803 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 111.22 -5301.9 12190 -17492 -17492 2.1334 0.99928 0.99488 79814 2024-05-08 04:41:11,551 INFO [main.py:798]
{rank 0/64} MD step = 59100 step time: 00:00:00.398791 Performance: 27.205 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-08 04:42:11,924 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 109.46 -5495.1 11997 -17492 -17492 2.1362 0.99952 0.99719 79922 2024-05-08 04:42:51,243 INFO [main.py:798]
{rank 0/64} MD step = 59200 step time: 00:00:00.366510 Performance: 27.179 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-08 04:43:40,031 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 111.06 -5424.7 12172 -17597 -17597 2.1389 1.0016 0.99918 79995 2024-05-08 04:44:23,197 INFO [main.py:798]
{rank 0/64} MD step = 59300 step time: 00:00:00.392686 Performance: 27.159 ns/day 0.884 hours/ns 1.572 steps/s 2024-05-08 04:45:05,714 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 110 -5842.4 12056 -17898 -17898 2.1424 0.99992 1.0027 80092 2024-05-08 04:45:47,126 INFO [main.py:798]
{rank 0/64} MD step = 59400 step time: 00:00:00.389025 Performance: 27.144 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-08 04:46:18,059 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 110.71 -5577.4 12134 -17711 -17711 2.1449 0.9992 1.0045 80215 2024-05-08 04:47:07,512 INFO [main.py:798]
{rank 0/64} MD step = 59500 step time: 00:00:00.380428 Performance: 27.132 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-08 04:48:07,058 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 112 -5268.4 12275 -17544 -17544 2.1487 0.99969 1.0065 80351 2024-05-08 04:48:43,084 INFO [main.py:798]
{rank 0/64} MD step = 59600 step time: 00:00:00.393359 Performance: 27.109 ns/day 0.885 hours/ns 1.569 steps/s 2024-05-08 04:49:31,791 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 109.79 -5968.2 12034 -18002 -18002 2.1513 1.0007 1.0103 80403 2024-05-08 04:50:10,073 INFO [main.py:798]
{rank 0/64} MD step = 59700 step time: 00:00:00.420060 Performance: 27.093 ns/day 0.886 hours/ns 1.568 steps/s 2024-05-08 04:50:58,813 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 109.22 -5952 11970 -17922 -17922 2.1546 1.0012 1.0114 80575 2024-05-08 04:51:37,101 INFO [main.py:798]
{rank 0/64} MD step = 59800 step time: 00:00:00.378406 Performance: 27.076 ns/day 0.886 hours/ns 1.567 steps/s 2024-05-08 04:52:19,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 11960 109.76 -5840.1 12029 -17870 -17870 2.1582 1.0012 1.013 80705 2024-05-08 04:52:58,592 INFO [main.py:798]
{rank 0/64} MD step = 59900 step time: 00:00:00.383269 Performance: 27.064 ns/day 0.887 hours/ns 1.566 steps/s 2024-05-08 04:53:51,475 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 109.98 -5740.9 12054 -17795 -17795 2.1624 1.0029 1.0138 80889 2024-05-08 04:54:30,130 INFO [main.py:798]
{rank 0/64} MD step = 60000 step time: 00:00:00.413838 Performance: 27.044 ns/day 0.887 hours/ns 1.565 steps/s 2024-05-08 04:55:29,196 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 111.26 -5614.8 12195 -17809 -17809 2.1672 1.0036 1.0157 80984 2024-05-08 04:56:08,910 INFO [main.py:798]
{rank 0/64} MD step = 60100 step time: 00:00:00.410964 Performance: 27.020 ns/day 0.888 hours/ns 1.564 steps/s 2024-05-08 04:57:10,848 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 111.26 -5698.1 12195 -17893 -17893 2.1725 1.0021 1.0183 81114 2024-05-08 04:58:12,894 INFO [main.py:798]
{rank 0/64} MD step = 60200 step time: 00:00:00.370680 Performance: 26.977 ns/day 0.890 hours/ns 1.561 steps/s 2024-05-08 05:00:32,619 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 110.63 -5969.3 12125 -18094 -18094 2.1761 1.0006 1.0207 81214 2024-05-08 05:01:10,444 INFO [main.py:798]
{rank 0/64} MD step = 60300 step time: 00:00:00.409858 Performance: 26.898 ns/day 0.892 hours/ns 1.557 steps/s 2024-05-08 05:02:49,697 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 110.44 -5844.5 12104 -17949 -17949 2.1799 1.0016 1.022 81369 2024-05-08 05:03:28,852 INFO [main.py:798]
{rank 0/64} MD step = 60400 step time: 00:00:00.359363 Performance: 26.847 ns/day 0.894 hours/ns 1.554 steps/s 2024-05-08 05:04:59,126 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 109.37 -5792.2 11987 -17779 -17779 2.1821 1.0005 1.0245 81524 2024-05-08 05:05:57,571 INFO [main.py:798]
{rank 0/64} MD step = 60500 step time: 00:00:00.352101 Performance: 26.789 ns/day 0.896 hours/ns 1.550 steps/s 2024-05-08 05:07:18,445 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 110.85 -5754.9 12150 -17905 -17905 2.1848 1.0002 1.0268 81608 2024-05-08 05:08:04,877 INFO [main.py:798]
{rank 0/64} MD step = 60600 step time: 00:00:00.332446 Performance: 26.746 ns/day 0.897 hours/ns 1.548 steps/s 2024-05-08 05:09:36,503 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 110.31 -5848.6 12090 -17938 -17938 2.1874 1.002 1.0292 81729 2024-05-08 05:10:19,223 INFO [main.py:798]
{rank 0/64} MD step = 60700 step time: 00:00:00.340562 Performance: 26.699 ns/day 0.899 hours/ns 1.545 steps/s 2024-05-08 05:11:55,863 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60700 12140 109.28 -5992.4 11977 -17969 -17969 2.1909 1.0007 1.032 81846 2024-05-08 05:12:31,488 INFO [main.py:798]
{rank 0/64} MD step = 60800 step time: 00:00:00.344520 Performance: 26.653 ns/day 0.900 hours/ns 1.542 steps/s 2024-05-08 05:13:32,560 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 110.15 -5806.2 12073 -17879 -17879 2.1928 1.0021 1.0347 81953 2024-05-08 05:14:12,236 INFO [main.py:798]
{rank 0/64} MD step = 60900 step time: 00:00:00.404193 Performance: 26.629 ns/day 0.901 hours/ns 1.541 steps/s 2024-05-08 05:15:52,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 12180 110.2 -5623.3 12078 -17701 -17701 2.1975 1.0032 1.0364 82122 2024-05-08 05:16:29,823 INFO [main.py:798]
{rank 0/64} MD step = 61000 step time: 00:00:00.378465 Performance: 26.580 ns/day 0.903 hours/ns 1.538 steps/s 2024-05-08 05:17:40,939 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 108.73 -6049.8 11917 -17967 -17967 2.202 1.0038 1.0386 82236 2024-05-08 05:18:20,446 INFO [main.py:798]
{rank 0/64} MD step = 61100 step time: 00:00:00.343550 Performance: 26.549 ns/day 0.904 hours/ns 1.536 steps/s 2024-05-08 05:20:32,660 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 110.27 -5871.6 12086 -17958 -17958 2.207 1.0058 1.0401 82342 2024-05-08 05:21:09,627 INFO [main.py:798]
{rank 0/64} MD step = 61200 step time: 00:00:00.386472 Performance: 26.480 ns/day 0.906 hours/ns 1.532 steps/s 2024-05-08 05:21:43,019 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 110.84 -5814.6 12149 -17963 -17963 2.2102 1.0036 1.0426 82462 2024-05-08 05:22:31,823 INFO [main.py:798]
{rank 0/64} MD step = 61300 step time: 00:00:00.372898 Performance: 26.469 ns/day 0.907 hours/ns 1.532 steps/s 2024-05-08 05:23:27,537 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 110.42 -5651 12102 -17753 -17753 2.2145 1.0038 1.0442 82605 2024-05-08 05:24:06,489 INFO [main.py:798]
{rank 0/64} MD step = 61400 step time: 00:00:00.373272 Performance: 26.450 ns/day 0.907 hours/ns 1.531 steps/s 2024-05-08 05:24:59,073 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 111.24 -5662.7 12192 -17855 -17855 2.2192 1.0022 1.0444 82687 2024-05-08 05:25:37,703 INFO [main.py:798]
{rank 0/64} MD step = 61500 step time: 00:00:00.370755 Performance: 26.433 ns/day 0.908 hours/ns 1.530 steps/s 2024-05-08 05:26:25,231 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 109.52 -6033.4 12004 -18037 -18037 2.2218 1.0021 1.0465 82822 2024-05-08 05:27:07,574 INFO [main.py:798]
{rank 0/64} MD step = 61600 step time: 00:00:00.381722 Performance: 26.417 ns/day 0.909 hours/ns 1.529 steps/s 2024-05-08 05:27:29,819 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 108.72 -6120.7 11916 -18036 -18036 2.2256 1.0017 1.0482 82966 2024-05-08 05:28:15,019 INFO [main.py:798]
{rank 0/64} MD step = 61700 step time: 00:00:00.358867 Performance: 26.415 ns/day 0.909 hours/ns 1.529 steps/s 2024-05-08 05:28:51,682 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 111.74 -5769.9 12247 -18016 -18016 2.2274 1.0014 1.0507 83109 2024-05-08 05:29:30,401 INFO [main.py:798]
{rank 0/64} MD step = 61800 step time: 00:00:00.367451 Performance: 26.409 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 05:30:05,780 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 109.08 -5726.8 11955 -17682 -17682 2.2301 1.0029 1.0522 83222 2024-05-08 05:30:44,185 INFO [main.py:798]
{rank 0/64} MD step = 61900 step time: 00:00:00.403060 Performance: 26.403 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 05:31:17,238 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 109.31 -5814.6 11981 -17795 -17795 2.2325 1.0037 1.0537 83378 2024-05-08 05:31:56,220 INFO [main.py:798]
{rank 0/64} MD step = 62000 step time: 00:00:00.441145 Performance: 26.399 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 05:32:42,550 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 110.96 -5879.2 12161 -18040 -18040 2.2368 1.0036 1.0534 83488 2024-05-08 05:33:21,463 INFO [main.py:798]
{rank 0/64} MD step = 62100 step time: 00:00:00.382537 Performance: 26.386 ns/day 0.910 hours/ns 1.527 steps/s 2024-05-08 05:33:51,812 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 110.71 -5828.5 12134 -17962 -17962 2.2407 1.0037 1.0549 83638 2024-05-08 05:34:32,460 INFO [main.py:798]
{rank 0/64} MD step = 62200 step time: 00:00:00.346825 Performance: 26.383 ns/day 0.910 hours/ns 1.527 steps/s 2024-05-08 05:35:32,891 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 110.68 -5960.7 12131 -18092 -18092 2.2439 1.003 1.0575 83755 2024-05-08 05:36:14,028 INFO [main.py:798]
{rank 0/64} MD step = 62300 step time: 00:00:00.374787 Performance: 26.359 ns/day 0.910 hours/ns 1.525 steps/s 2024-05-08 05:37:43,259 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 111.22 -5659.1 12190 -17849 -17849 2.2468 1.0033 1.0603 83922 2024-05-08 05:38:21,541 INFO [main.py:798]
{rank 0/64} MD step = 62400 step time: 00:00:00.368290 Performance: 26.319 ns/day 0.912 hours/ns 1.523 steps/s 2024-05-08 05:38:54,025 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 111.07 -5513.1 12173 -17686 -17686 2.2503 1.0034 1.0601 84034 2024-05-08 05:39:59,909 INFO [main.py:798]
{rank 0/64} MD step = 62500 step time: 00:00:00.410981 Performance: 26.298 ns/day 0.913 hours/ns 1.522 steps/s 2024-05-08 05:41:13,994 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 110.23 -5739.4 12082 -17821 -17821 2.2532 1.0028 1.0638 84168 2024-05-08 05:41:50,593 INFO [main.py:798]
{rank 0/64} MD step = 62600 step time: 00:00:00.385906 Performance: 26.270 ns/day 0.914 hours/ns 1.520 steps/s 2024-05-08 05:42:21,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62600 12520 110.43 -5801.8 12104 -17906 -17906 2.2561 1.0017 1.0664 84309 2024-05-08 05:43:07,379 INFO [main.py:798]
{rank 0/64} MD step = 62700 step time: 00:00:00.331496 Performance: 26.263 ns/day 0.914 hours/ns 1.520 steps/s 2024-05-08 05:43:58,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 62700 12540 108.93 -5591.3 11939 -17531 -17531 2.2609 0.9999 1.0691 84494 2024-05-08 05:44:46,043 INFO [main.py:798]
{rank 0/64} MD step = 62800 step time: 00:00:00.337324 Performance: 26.242 ns/day 0.915 hours/ns 1.519 steps/s 2024-05-08 05:45:38,631 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 109.74 -5826.4 12027 -17854 -17854 2.2637 1.001 1.0711 84561 2024-05-08 05:46:22,790 INFO [main.py:798]
{rank 0/64} MD step = 62900 step time: 00:00:00.362998 Performance: 26.222 ns/day 0.915 hours/ns 1.517 steps/s 2024-05-08 05:47:11,980 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 111.2 -5857.4 12188 -18045 -18045 2.267 1.0029 1.0706 84729 2024-05-08 05:47:48,747 INFO [main.py:798]
{rank 0/64} MD step = 63000 step time: 00:00:00.368623 Performance: 26.210 ns/day 0.916 hours/ns 1.517 steps/s 2024-05-08 05:48:27,269 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 108.82 -6077.4 11927 -18004 -18004 2.2715 1.0038 1.0728 84867 2024-05-08 05:49:15,902 INFO [main.py:798]
{rank 0/64} MD step = 63100 step time: 00:00:00.423992 Performance: 26.196 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-08 05:49:52,653 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 109.89 -6031.8 12044 -18076 -18076 2.2749 1.0043 1.0757 84926 2024-05-08 05:50:43,807 INFO [main.py:798]
{rank 0/64} MD step = 63200 step time: 00:00:00.419423 Performance: 26.182 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-08 05:51:24,810 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 109.74 -5904.1 12028 -17932 -17932 2.2801 1.0033 1.0782 85082 2024-05-08 05:52:01,311 INFO [main.py:798]
{rank 0/64} MD step = 63300 step time: 00:00:00.347975 Performance: 26.175 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-08 05:52:47,882 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 109.45 -5832.9 11995 -17828 -17828 2.2855 1.0046 1.0813 85227 2024-05-08 05:53:23,234 INFO [main.py:798]
{rank 0/64} MD step = 63400 step time: 00:00:00.439175 Performance: 26.165 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-08 05:54:00,216 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 109.39 -6061.7 11989 -18051 -18051 2.2903 1.0054 1.0839 85343 2024-05-08 05:54:39,011 INFO [main.py:798]
{rank 0/64} MD step = 63500 step time: 00:00:00.371180 Performance: 26.159 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-08 05:55:35,309 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 110.42 -5840.2 12102 -17943 -17943 2.2944 1.0054 1.0851 85503 2024-05-08 05:56:11,195 INFO [main.py:798]
{rank 0/64} MD step = 63600 step time: 00:00:00.375324 Performance: 26.143 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-08 05:56:28,060 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 110.6 -5874.1 12122 -17996 -17996 2.2965 1.0049 1.0863 85589 2024-05-08 05:57:23,184 INFO [main.py:798]
{rank 0/64} MD step = 63700 step time: 00:00:00.419858 Performance: 26.139 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-08 05:58:16,960 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 108.96 -6037.3 11942 -17980 -17980 2.2991 1.0045 1.0872 85694 2024-05-08 05:58:53,424 INFO [main.py:798]
{rank 0/64} MD step = 63800 step time: 00:00:00.407018 Performance: 26.124 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-08 05:59:26,856 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 108.74 -5989.8 11918 -17908 -17908 2.3039 1.0059 1.0906 85856 2024-05-08 06:00:06,083 INFO [main.py:798]
{rank 0/64} MD step = 63900 step time: 00:00:00.383118 Performance: 26.120 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-08 06:00:44,384 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 108.51 -6091.6 11892 -17984 -17984 2.3066 1.0066 1.0926 85991 2024-05-08 06:01:21,895 INFO [main.py:798]
{rank 0/64} MD step = 64000 step time: 00:00:00.397305 Performance: 26.114 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-08 06:02:06,125 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 110.85 -5691 12150 -17841 -17841 2.3088 1.007 1.0946 86092 2024-05-08 06:02:42,900 INFO [main.py:798]
{rank 0/64} MD step = 64100 step time: 00:00:00.320494 Performance: 26.105 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-08 06:03:18,039 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 12820 109.36 -5960.1 11986 -17946 -17946 2.3132 1.0088 1.0956 86231 2024-05-08 06:03:56,729 INFO [main.py:798]
{rank 0/64} MD step = 64200 step time: 00:00:00.407757 Performance: 26.101 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-08 06:04:26,472 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 109.12 -5903.8 11960 -17863 -17863 2.317 1.0087 1.1 86399 2024-05-08 06:05:03,872 INFO [main.py:798]
{rank 0/64} MD step = 64300 step time: 00:00:00.411337 Performance: 26.100 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-08 06:05:49,944 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 111.85 -5671.3 12259 -17930 -17930 2.3203 1.0098 1.1019 86516 2024-05-08 06:06:29,894 INFO [main.py:798]
{rank 0/64} MD step = 64400 step time: 00:00:00.385073 Performance: 26.088 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-08 06:07:20,459 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 107.36 -6259 11767 -18026 -18026 2.3228 1.01 1.1042 86651 2024-05-08 06:08:01,404 INFO [main.py:798]
{rank 0/64} MD step = 64500 step time: 00:00:00.398813 Performance: 26.072 ns/day 0.921 hours/ns 1.509 steps/s 2024-05-08 06:08:49,333 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 109.99 -6016.9 12055 -18072 -18072 2.3262 1.0097 1.1071 86785 2024-05-08 06:09:47,037 INFO [main.py:798]
{rank 0/64} MD step = 64600 step time: 00:00:00.427740 Performance: 26.048 ns/day 0.921 hours/ns 1.507 steps/s 2024-05-08 06:10:28,652 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 111.18 -5807.9 12186 -17994 -17994 2.3285 1.0096 1.1088 86931 2024-05-08 06:11:09,187 INFO [main.py:798]
{rank 0/64} MD step = 64700 step time: 00:00:00.403569 Performance: 26.039 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-08 06:11:43,287 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64700 12940 109.05 -6117.4 11952 -18069 -18069 2.3315 1.0081 1.1111 87060 2024-05-08 06:12:20,283 INFO [main.py:798]
{rank 0/64} MD step = 64800 step time: 00:00:00.369620 Performance: 26.036 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-08 06:13:02,738 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 109.17 -6050.5 11965 -18016 -18016 2.3333 1.0072 1.1149 87175 2024-05-08 06:13:47,270 INFO [main.py:798]
{rank 0/64} MD step = 64900 step time: 00:00:00.353967 Performance: 26.024 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-08 06:14:33,255 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 64900 12980 108.8 -6075.5 11924 -18000 -18000 2.3353 1.0071 1.1177 87316 2024-05-08 06:15:10,336 INFO [main.py:798]
{rank 0/64} MD step = 65000 step time: 00:00:00.396991 Performance: 26.014 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-08 06:15:59,873 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 109.3 -6073.5 11979 -18053 -18053 2.3398 1.0076 1.12 87416 2024-05-08 06:16:37,839 INFO [main.py:798]
{rank 0/64} MD step = 65100 step time: 00:00:00.358488 Performance: 26.001 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-08 06:17:13,595 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 109.06 -6261.7 11953 -18215 -18215 2.3436 1.0067 1.1219 87591 2024-05-08 06:17:52,896 INFO [main.py:798]
{rank 0/64} MD step = 65200 step time: 00:00:00.376143 Performance: 25.996 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-08 06:18:27,139 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 110.34 -5918.4 12093 -18011 -18011 2.3455 1.0062 1.1243 87728 2024-05-08 06:19:06,184 INFO [main.py:798]
{rank 0/64} MD step = 65300 step time: 00:00:00.376804 Performance: 25.992 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-08 06:19:42,059 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 111.14 -6127.7 12181 -18309 -18309 2.3486 1.0072 1.1266 87785 2024-05-08 06:20:23,574 INFO [main.py:798]
{rank 0/64} MD step = 65400 step time: 00:00:00.399854 Performance: 25.985 ns/day 0.924 hours/ns 1.504 steps/s 2024-05-08 06:21:05,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 13080 109.22 -6076.1 11971 -18047 -18047 2.3534 1.0064 1.129 87956 2024-05-08 06:21:42,918 INFO [main.py:798]
{rank 0/64} MD step = 65500 step time: 00:00:00.376130 Performance: 25.977 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-08 06:22:25,135 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 109.63 -6088.9 12015 -18104 -18104 2.3571 1.0064 1.1322 88110 2024-05-08 06:23:02,173 INFO [main.py:798]
{rank 0/64} MD step = 65600 step time: 00:00:00.345140 Performance: 25.970 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-08 06:23:39,205 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 111.6 -5815.2 12232 -18047 -18047 2.3604 1.0061 1.1347 88232 2024-05-08 06:24:16,542 INFO [main.py:798]
{rank 0/64} MD step = 65700 step time: 00:00:00.428631 Performance: 25.965 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-08 06:24:45,442 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 109.99 -6096.3 12055 -18151 -18151 2.3653 1.0063 1.137 88355 2024-05-08 06:25:23,801 INFO [main.py:798]
{rank 0/64} MD step = 65800 step time: 00:00:00.371727 Performance: 25.965 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-08 06:25:58,269 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 110.22 -6015 12081 -18096 -18096 2.3687 1.0066 1.1386 88481 2024-05-08 06:26:35,393 INFO [main.py:798]
{rank 0/64} MD step = 65900 step time: 00:00:00.374570 Performance: 25.962 ns/day 0.924 hours/ns 1.502 steps/s 2024-05-08 06:27:00,534 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 112.21 -5705.1 12299 -18004 -18004 2.3713 1.0055 1.1411 88601 2024-05-08 06:27:41,080 INFO [main.py:798]
{rank 0/64} MD step = 66000 step time: 00:00:00.354864 Performance: 25.962 ns/day 0.924 hours/ns 1.502 steps/s 2024-05-08 06:28:01,468 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 109.52 -5935.6 12004 -17939 -17939 2.3749 1.0042 1.1444 88679 2024-05-08 06:28:51,316 INFO [main.py:798]
{rank 0/64} MD step = 66100 step time: 00:00:00.377995 Performance: 25.960 ns/day 0.924 hours/ns 1.502 steps/s 2024-05-08 06:29:35,158 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 109.46 -5852.9 11997 -17850 -17850 2.3799 1.0035 1.1453 88839 2024-05-08 06:30:15,570 INFO [main.py:798]
{rank 0/64} MD step = 66200 step time: 00:00:00.364502 Performance: 25.950 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 06:30:40,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 13240 109.5 -6020 12001 -18021 -18021 2.3828 1.0029 1.1479 88932 2024-05-08 06:31:19,723 INFO [main.py:798]
{rank 0/64} MD step = 66300 step time: 00:00:00.345777 Performance: 25.951 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 06:31:41,758 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 109.02 -5936 11949 -17885 -17885 2.3871 1.0019 1.1499 89065 2024-05-08 06:32:20,081 INFO [main.py:798]
{rank 0/64} MD step = 66400 step time: 00:00:00.349746 Performance: 25.955 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 06:32:38,048 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 111.17 -5651.5 12185 -17836 -17836 2.3889 1.0032 1.1508 89229 2024-05-08 06:33:27,633 INFO [main.py:798]
{rank 0/64} MD step = 66500 step time: 00:00:00.400854 Performance: 25.954 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 06:33:54,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 110.28 -5855.2 12087 -17942 -17942 2.3922 1.0015 1.1541 89343 2024-05-08 06:34:31,404 INFO [main.py:798]
{rank 0/64} MD step = 66600 step time: 00:00:00.378704 Performance: 25.956 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 06:35:17,125 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 110.69 -5811.8 12131 -17943 -17943 2.3944 1.001 1.1564 89473 2024-05-08 06:35:54,970 INFO [main.py:798]
{rank 0/64} MD step = 66700 step time: 00:00:00.421450 Performance: 25.946 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 06:36:22,973 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 109.77 -5959.5 12031 -17990 -17990 2.3974 1.0013 1.1583 89595 2024-05-08 06:37:01,526 INFO [main.py:798]
{rank 0/64} MD step = 66800 step time: 00:00:00.385323 Performance: 25.946 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 06:37:07,956 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 111.75 -5774.1 12248 -18022 -18022 2.4 1.0025 1.1601 89723 2024-05-08 06:37:47,610 INFO [main.py:798]
{rank 0/64} MD step = 66900 step time: 00:00:00.391995 Performance: 25.958 ns/day 0.925 hours/ns 1.502 steps/s 2024-05-08 06:37:57,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 13380 109.04 -6153.2 11951 -18105 -18105 2.4036 1.0019 1.1609 89837 2024-05-08 06:38:36,425 INFO [main.py:798]
{rank 0/64} MD step = 67000 step time: 00:00:00.505242 Performance: 25.968 ns/day 0.924 hours/ns 1.503 steps/s 2024-05-08 06:38:44,402 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 111.45 -5804.6 12215 -18020 -18020 2.407 1.0013 1.1606 89964 2024-05-08 06:39:21,013 INFO [main.py:798]
{rank 0/64} MD step = 67100 step time: 00:00:00.398781 Performance: 25.981 ns/day 0.924 hours/ns 1.504 steps/s 2024-05-08 06:39:27,618 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 110.36 -5851.1 12096 -17947 -17947 2.4088 1.0019 1.1623 90106 2024-05-08 06:40:07,266 INFO [main.py:798]
{rank 0/64} MD step = 67200 step time: 00:00:00.377020 Performance: 25.993 ns/day 0.923 hours/ns 1.504 steps/s 2024-05-08 06:40:13,918 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 110.06 -5751.2 12063 -17814 -17814 2.4124 1.0028 1.1629 90238 2024-05-08 06:40:52,418 INFO [main.py:798]
{rank 0/64} MD step = 67300 step time: 00:00:00.405428 Performance: 26.005 ns/day 0.923 hours/ns 1.505 steps/s 2024-05-08 06:41:03,783 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 108.26 -6064.7 11865 -17930 -17930 2.4156 1.0023 1.1659 90369 2024-05-08 06:41:41,554 INFO [main.py:798]
{rank 0/64} MD step = 67400 step time: 00:00:00.406562 Performance: 26.015 ns/day 0.923 hours/ns 1.506 steps/s 2024-05-08 06:41:50,328 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 110.42 -5867.4 12102 -17969 -17969 2.4181 1.0023 1.166 90490 2024-05-08 06:42:30,763 INFO [main.py:798]
{rank 0/64} MD step = 67500 step time: 00:00:00.409129 Performance: 26.025 ns/day 0.922 hours/ns 1.506 steps/s 2024-05-08 06:42:36,882 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 109.16 -5971.5 11964 -17935 -17935 2.4221 1.0038 1.1657 90595 2024-05-08 06:43:14,662 INFO [main.py:798]
{rank 0/64} MD step = 67600 step time: 00:00:00.332934 Performance: 26.038 ns/day 0.922 hours/ns 1.507 steps/s 2024-05-08 06:43:24,269 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 13520 109.45 -5983.3 11996 -17979 -17979 2.4237 1.0045 1.1691 90737 2024-05-08 06:44:03,710 INFO [main.py:798]
{rank 0/64} MD step = 67700 step time: 00:00:00.358662 Performance: 26.048 ns/day 0.921 hours/ns 1.507 steps/s 2024-05-08 06:44:12,105 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 110.69 -5605 12131 -17736 -17736 2.4274 1.0054 1.1708 90900 2024-05-08 06:44:50,202 INFO [main.py:798]
{rank 0/64} MD step = 67800 step time: 00:00:00.350766 Performance: 26.060 ns/day 0.921 hours/ns 1.508 steps/s 2024-05-08 06:44:57,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 13560 111.25 -5595.3 12194 -17789 -17789 2.4297 1.0079 1.1739 91008 2024-05-08 06:45:37,108 INFO [main.py:798]
{rank 0/64} MD step = 67900 step time: 00:00:00.354847 Performance: 26.071 ns/day 0.921 hours/ns 1.509 steps/s 2024-05-08 06:45:44,340 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 110.47 -5687.6 12108 -17796 -17796 2.4334 1.0072 1.1747 91158 2024-05-08 06:46:24,306 INFO [main.py:798]
{rank 0/64} MD step = 68000 step time: 00:00:00.390121 Performance: 26.082 ns/day 0.920 hours/ns 1.509 steps/s 2024-05-08 06:46:34,442 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 110.69 -5520.5 12132 -17653 -17653 2.4385 1.0088 1.1772 91277 2024-05-08 06:47:10,420 INFO [main.py:798]
{rank 0/64} MD step = 68100 step time: 00:00:00.402740 Performance: 26.094 ns/day 0.920 hours/ns 1.510 steps/s 2024-05-08 06:47:17,513 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 111.08 -5650.4 12175 -17825 -17825 2.4427 1.0095 1.1797 91381 2024-05-08 06:47:57,202 INFO [main.py:798]
{rank 0/64} MD step = 68200 step time: 00:00:00.428856 Performance: 26.105 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-08 06:48:03,654 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 109.4 -5836.5 11991 -17827 -17827 2.4459 1.0092 1.181 91497 2024-05-08 06:48:42,367 INFO [main.py:798]
{rank 0/64} MD step = 68300 step time: 00:00:00.375127 Performance: 26.117 ns/day 0.919 hours/ns 1.511 steps/s 2024-05-08 06:48:48,565 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 112.36 -5365.7 12315 -17681 -17681 2.4481 1.0102 1.1828 91617 2024-05-08 06:49:29,467 INFO [main.py:798]
{rank 0/64} MD step = 68400 step time: 00:00:00.394356 Performance: 26.128 ns/day 0.919 hours/ns 1.512 steps/s 2024-05-08 06:49:35,334 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 110.04 -5722.9 12060 -17783 -17783 2.4518 1.0105 1.1838 91768 2024-05-08 06:50:14,674 INFO [main.py:798]
{rank 0/64} MD step = 68500 step time: 00:00:00.412035 Performance: 26.140 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-08 06:50:21,253 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 109.11 -6012.8 11958 -17971 -17971 2.4548 1.0082 1.1835 91868 2024-05-08 06:51:00,889 INFO [main.py:798]
{rank 0/64} MD step = 68600 step time: 00:00:00.340973 Performance: 26.152 ns/day 0.918 hours/ns 1.513 steps/s 2024-05-08 06:51:06,665 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 110.09 -5863.2 12066 -17930 -17930 2.4557 1.007 1.1845 92000 2024-05-08 06:51:44,906 INFO [main.py:798]
{rank 0/64} MD step = 68700 step time: 00:00:00.351686 Performance: 26.164 ns/day 0.917 hours/ns 1.514 steps/s 2024-05-08 06:51:53,185 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 109.3 -5697.7 11979 -17677 -17677 2.458 1.0072 1.186 92162 2024-05-08 06:52:33,320 INFO [main.py:798]
{rank 0/64} MD step = 68800 step time: 00:00:00.345879 Performance: 26.175 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-08 06:52:39,401 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68800 13760 111.02 -5868.1 12167 -18036 -18036 2.4623 1.0071 1.1869 92226 2024-05-08 06:53:20,187 INFO [main.py:798]
{rank 0/64} MD step = 68900 step time: 00:00:00.376728 Performance: 26.186 ns/day 0.917 hours/ns 1.515 steps/s 2024-05-08 06:53:25,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 13780 108.77 -5970.6 11922 -17892 -17892 2.4672 1.009 1.1899 92411 2024-05-08 06:54:07,171 INFO [main.py:798]
{rank 0/64} MD step = 69000 step time: 00:00:00.366238 Performance: 26.197 ns/day 0.916 hours/ns 1.516 steps/s 2024-05-08 06:54:14,359 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 110.48 -5655.4 12109 -17764 -17764 2.4705 1.0107 1.1924 92537 2024-05-08 06:54:54,477 INFO [main.py:798]
{rank 0/64} MD step = 69100 step time: 00:00:00.367949 Performance: 26.207 ns/day 0.916 hours/ns 1.517 steps/s 2024-05-08 06:55:01,659 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 13820 110.09 -5606.6 12066 -17672 -17672 2.4727 1.0112 1.1943 92693 2024-05-08 06:55:40,347 INFO [main.py:798]
{rank 0/64} MD step = 69200 step time: 00:00:00.388885 Performance: 26.219 ns/day 0.915 hours/ns 1.517 steps/s 2024-05-08 06:55:46,395 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 108.93 -5811.1 11939 -17750 -17750 2.4755 1.0137 1.1973 92817 2024-05-08 06:56:25,593 INFO [main.py:798]
{rank 0/64} MD step = 69300 step time: 00:00:00.390404 Performance: 26.231 ns/day 0.915 hours/ns 1.518 steps/s 2024-05-08 06:56:36,913 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 109.13 -5681.8 11960 -17642 -17642 2.4787 1.0139 1.1971 92995 2024-05-08 06:57:20,691 INFO [main.py:798]
{rank 0/64} MD step = 69400 step time: 00:00:00.446418 Performance: 26.237 ns/day 0.915 hours/ns 1.518 steps/s 2024-05-08 06:57:27,196 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 108.25 -5718.6 11865 -17583 -17583 2.4803 1.0169 1.1982 93075 2024-05-08 06:58:07,443 INFO [main.py:798]
{rank 0/64} MD step = 69500 step time: 00:00:00.439345 Performance: 26.248 ns/day 0.914 hours/ns 1.519 steps/s 2024-05-08 06:58:17,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 110.66 -5440.1 12128 -17568 -17568 2.4844 1.0202 1.2003 93183 2024-05-08 06:58:56,717 INFO [main.py:798]
{rank 0/64} MD step = 69600 step time: 00:00:00.417854 Performance: 26.257 ns/day 0.914 hours/ns 1.520 steps/s 2024-05-08 06:59:02,606 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 110.08 -5517.3 12065 -17582 -17582 2.4873 1.0207 1.2033 93335 2024-05-08 06:59:40,179 INFO [main.py:798]
{rank 0/64} MD step = 69700 step time: 00:00:00.345187 Performance: 26.270 ns/day 0.914 hours/ns 1.520 steps/s 2024-05-08 06:59:50,772 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 109.57 -5562.2 12009 -17571 -17571 2.4905 1.0228 1.206 93420 2024-05-08 07:00:25,934 INFO [main.py:798]
{rank 0/64} MD step = 69800 step time: 00:00:00.337530 Performance: 26.282 ns/day 0.913 hours/ns 1.521 steps/s 2024-05-08 07:00:34,859 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 110.92 -5314.6 12157 -17471 -17471 2.4953 1.0252 1.2091 93561 2024-05-08 07:01:14,369 INFO [main.py:798]
{rank 0/64} MD step = 69900 step time: 00:00:00.396250 Performance: 26.291 ns/day 0.913 hours/ns 1.521 steps/s 2024-05-08 07:01:22,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 13980 109.01 -5680.3 11948 -17628 -17628 2.498 1.0276 1.2122 93666 2024-05-08 07:02:02,236 INFO [main.py:798]
{rank 0/64} MD step = 70000 step time: 00:00:00.375035 Performance: 26.302 ns/day 0.912 hours/ns 1.522 steps/s 2024-05-08 07:02:07,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 110.29 -5425.8 12088 -17514 -17514 2.5004 1.0287 1.2134 93791 2024-05-08 07:02:46,054 INFO [main.py:798]
{rank 0/64} MD step = 70100 step time: 00:00:00.387583 Performance: 26.314 ns/day 0.912 hours/ns 1.523 steps/s 2024-05-08 07:02:53,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 14020 109.7 -5227 12023 -17250 -17250 2.5025 1.0297 1.2143 93981 2024-05-08 07:03:33,214 INFO [main.py:798]
{rank 0/64} MD step = 70200 step time: 00:00:00.366653 Performance: 26.325 ns/day 0.912 hours/ns 1.523 steps/s 2024-05-08 07:03:42,686 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 109.77 -5483.4 12031 -17515 -17515 2.5071 1.0311 1.2145 94067 2024-05-08 07:04:20,184 INFO [main.py:798]
{rank 0/64} MD step = 70300 step time: 00:00:00.422222 Performance: 26.335 ns/day 0.911 hours/ns 1.524 steps/s 2024-05-08 07:04:26,510 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 109.66 -5327.7 12019 -17346 -17346 2.5101 1.0332 1.2167 94193 2024-05-08 07:05:05,240 INFO [main.py:798]
{rank 0/64} MD step = 70400 step time: 00:00:00.343238 Performance: 26.347 ns/day 0.911 hours/ns 1.525 steps/s 2024-05-08 07:05:11,416 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 109.17 -5435.7 11965 -17401 -17401 2.5149 1.0357 1.2193 94335 2024-05-08 07:05:51,131 INFO [main.py:798]
{rank 0/64} MD step = 70500 step time: 00:00:00.355730 Performance: 26.358 ns/day 0.911 hours/ns 1.525 steps/s 2024-05-08 07:05:58,189 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 109.24 -5356.6 11973 -17330 -17330 2.5184 1.0388 1.2233 94446 2024-05-08 07:06:37,521 INFO [main.py:798]
{rank 0/64} MD step = 70600 step time: 00:00:00.361899 Performance: 26.369 ns/day 0.910 hours/ns 1.526 steps/s 2024-05-08 07:06:43,250 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 109.13 -5340.2 11961 -17301 -17301 2.5217 1.0416 1.2259 94589 2024-05-08 07:07:22,543 INFO [main.py:798]
{rank 0/64} MD step = 70700 step time: 00:00:00.401725 Performance: 26.381 ns/day 0.910 hours/ns 1.527 steps/s 2024-05-08 07:07:28,128 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 108.95 -5298.8 11941 -17240 -17240 2.5251 1.0441 1.228 94759 2024-05-08 07:08:07,806 INFO [main.py:798]
{rank 0/64} MD step = 70800 step time: 00:00:00.381965 Performance: 26.392 ns/day 0.909 hours/ns 1.527 steps/s 2024-05-08 07:08:14,481 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 110.77 -4913.2 12140 -17054 -17054 2.5291 1.0474 1.2286 94878 2024-05-08 07:08:53,788 INFO [main.py:798]
{rank 0/64} MD step = 70900 step time: 00:00:00.369809 Performance: 26.404 ns/day 0.909 hours/ns 1.528 steps/s 2024-05-08 07:09:00,839 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 110.22 -4998.1 12080 -17079 -17079 2.532 1.0503 1.2306 94984 2024-05-08 07:09:39,929 INFO [main.py:798]
{rank 0/64} MD step = 71000 step time: 00:00:00.393114 Performance: 26.415 ns/day 0.909 hours/ns 1.529 steps/s 2024-05-08 07:09:45,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 110.1 -5054.2 12067 -17121 -17121 2.5347 1.0525 1.2314 95079 2024-05-08 07:10:24,187 INFO [main.py:798]
{rank 0/64} MD step = 71100 step time: 00:00:00.401593 Performance: 26.427 ns/day 0.908 hours/ns 1.529 steps/s 2024-05-08 07:10:31,407 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 110.99 -4676.2 12164 -16840 -16840 2.5411 1.055 1.2327 95201 2024-05-08 07:11:09,229 INFO [main.py:798]
{rank 0/64} MD step = 71200 step time: 00:00:00.357270 Performance: 26.438 ns/day 0.908 hours/ns 1.530 steps/s 2024-05-08 07:11:15,637 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 110.07 -4941.8 12064 -17006 -17006 2.5446 1.0574 1.2357 95319 2024-05-08 07:11:56,602 INFO [main.py:798]
{rank 0/64} MD step = 71300 step time: 00:00:00.381193 Performance: 26.448 ns/day 0.907 hours/ns 1.531 steps/s 2024-05-08 07:12:04,278 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 109.94 -4817.3 12050 -16867 -16867 2.5474 1.0628 1.2373 95436 2024-05-08 07:12:43,542 INFO [main.py:798]
{rank 0/64} MD step = 71400 step time: 00:00:00.374019 Performance: 26.459 ns/day 0.907 hours/ns 1.531 steps/s 2024-05-08 07:12:51,781 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 108.92 -4885.3 11937 -16823 -16823 2.5508 1.0657 1.2393 95555 2024-05-08 07:13:30,431 INFO [main.py:798]
{rank 0/64} MD step = 71500 step time: 00:00:00.333883 Performance: 26.469 ns/day 0.907 hours/ns 1.532 steps/s 2024-05-08 07:13:37,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 108.51 -5141.2 11893 -17034 -17034 2.5551 1.0705 1.2415 95650 2024-05-08 07:14:17,023 INFO [main.py:798]
{rank 0/64} MD step = 71600 step time: 00:00:00.332448 Performance: 26.480 ns/day 0.906 hours/ns 1.532 steps/s 2024-05-08 07:14:26,062 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 109.56 -4840.6 12007 -16848 -16848 2.5587 1.0729 1.2445 95778 2024-05-08 07:15:05,593 INFO [main.py:798]
{rank 0/64} MD step = 71700 step time: 00:00:00.352074 Performance: 26.489 ns/day 0.906 hours/ns 1.533 steps/s 2024-05-08 07:15:11,248 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 109.89 -4930.9 12044 -16975 -16975 2.5616 1.0755 1.2462 95881 2024-05-08 07:15:51,909 INFO [main.py:798]
{rank 0/64} MD step = 71800 step time: 00:00:00.392045 Performance: 26.500 ns/day 0.906 hours/ns 1.534 steps/s 2024-05-08 07:16:06,351 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 111.37 -4714.3 12207 -16921 -16921 2.5661 1.0792 1.2476 95988 2024-05-08 07:16:45,905 INFO [main.py:798]
{rank 0/64} MD step = 71900 step time: 00:00:00.391930 Performance: 26.506 ns/day 0.905 hours/ns 1.534 steps/s 2024-05-08 07:16:54,064 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 109.72 -4923.6 12025 -16949 -16949 2.5687 1.0825 1.2485 96154 2024-05-08 07:17:32,514 INFO [main.py:798]
{rank 0/64} MD step = 72000 step time: 00:00:00.372189 Performance: 26.517 ns/day 0.905 hours/ns 1.535 steps/s 2024-05-08 07:17:39,223 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 110.74 -4686 12137 -16823 -16823 2.5734 1.0854 1.2503 96223 2024-05-08 07:18:18,199 INFO [main.py:798]
{rank 0/64} MD step = 72100 step time: 00:00:00.388281 Performance: 26.528 ns/day 0.905 hours/ns 1.535 steps/s 2024-05-08 07:18:28,198 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 109.58 -5027.1 12010 -17037 -17037 2.5781 1.0891 1.252 96336 2024-05-08 07:19:07,941 INFO [main.py:798]
{rank 0/64} MD step = 72200 step time: 00:00:00.398395 Performance: 26.536 ns/day 0.904 hours/ns 1.536 steps/s 2024-05-08 07:19:22,185 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 111.53 -5012.9 12224 -17237 -17237 2.5821 1.0935 1.2536 96434 2024-05-08 07:20:00,282 INFO [main.py:798]
{rank 0/64} MD step = 72300 step time: 00:00:00.369957 Performance: 26.544 ns/day 0.904 hours/ns 1.536 steps/s 2024-05-08 07:20:06,082 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 110.97 -4727.1 12162 -16890 -16890 2.5874 1.0967 1.2576 96574 2024-05-08 07:20:49,345 INFO [main.py:798]
{rank 0/64} MD step = 72400 step time: 00:00:00.386966 Performance: 26.553 ns/day 0.904 hours/ns 1.537 steps/s 2024-05-08 07:20:55,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72400 14480 111.04 -4859.3 12171 -17030 -17030 2.592 1.0997 1.2591 96665 2024-05-08 07:21:35,499 INFO [main.py:798]
{rank 0/64} MD step = 72500 step time: 00:00:00.396193 Performance: 26.563 ns/day 0.904 hours/ns 1.537 steps/s 2024-05-08 07:21:40,672 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 108.99 -4968.4 11946 -16914 -16914 2.5975 1.1025 1.2621 96808 2024-05-08 07:22:21,678 INFO [main.py:798]
{rank 0/64} MD step = 72600 step time: 00:00:00.386804 Performance: 26.574 ns/day 0.903 hours/ns 1.538 steps/s 2024-05-08 07:22:28,157 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 109.95 -5188.3 12051 -17239 -17239 2.6026 1.1058 1.2659 96939 2024-05-08 07:23:06,768 INFO [main.py:798]
{rank 0/64} MD step = 72700 step time: 00:00:00.363333 Performance: 26.585 ns/day 0.903 hours/ns 1.538 steps/s 2024-05-08 07:23:12,036 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 72700 14540 111.1 -4778.3 12176 -16955 -16955 2.6071 1.1082 1.2672 97050 2024-05-08 07:23:54,007 INFO [main.py:798]
{rank 0/64} MD step = 72800 step time: 00:00:00.367178 Performance: 26.595 ns/day 0.902 hours/ns 1.539 steps/s 2024-05-08 07:23:59,782 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 110.85 -4946.2 12150 -17096 -17096 2.6112 1.1079 1.2693 97129 2024-05-08 07:24:39,918 INFO [main.py:798]
{rank 0/64} MD step = 72900 step time: 00:00:00.408428 Performance: 26.606 ns/day 0.902 hours/ns 1.540 steps/s 2024-05-08 07:24:46,297 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 110.38 -4991.9 12097 -17089 -17089 2.6167 1.111 1.2718 97220 2024-05-08 07:25:25,861 INFO [main.py:798]
{rank 0/64} MD step = 73000 step time: 00:00:00.396235 Performance: 26.617 ns/day 0.902 hours/ns 1.540 steps/s 2024-05-08 07:25:33,652 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 109.8 -5015.4 12035 -17050 -17050 2.621 1.1161 1.2711 97338 2024-05-08 07:26:13,155 INFO [main.py:798]
{rank 0/64} MD step = 73100 step time: 00:00:00.461136 Performance: 26.626 ns/day 0.901 hours/ns 1.541 steps/s 2024-05-08 07:26:19,875 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 108.98 -5221.5 11944 -17166 -17166 2.626 1.119 1.2734 97427 2024-05-08 07:26:57,405 INFO [main.py:798]
{rank 0/64} MD step = 73200 step time: 00:00:00.393313 Performance: 26.638 ns/day 0.901 hours/ns 1.542 steps/s 2024-05-08 07:27:03,653 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 110.43 -5045.6 12103 -17149 -17149 2.6292 1.1215 1.2721 97521 2024-05-08 07:27:44,166 INFO [main.py:798]
{rank 0/64} MD step = 73300 step time: 00:00:00.441647 Performance: 26.648 ns/day 0.901 hours/ns 1.542 steps/s 2024-05-08 07:27:51,353 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 14660 110.07 -5266.4 12064 -17330 -17330 2.6319 1.126 1.2732 97657 2024-05-08 07:28:31,016 INFO [main.py:798]
{rank 0/64} MD step = 73400 step time: 00:00:00.418886 Performance: 26.658 ns/day 0.900 hours/ns 1.543 steps/s 2024-05-08 07:28:36,261 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 109.66 -5298 12019 -17317 -17317 2.6354 1.1298 1.2738 97741 2024-05-08 07:29:16,064 INFO [main.py:798]
{rank 0/64} MD step = 73500 step time: 00:00:00.428277 Performance: 26.669 ns/day 0.900 hours/ns 1.543 steps/s 2024-05-08 07:29:22,061 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 110.54 -4948.8 12116 -17064 -17064 2.6384 1.1317 1.2738 97916 2024-05-08 07:30:00,334 INFO [main.py:798]
{rank 0/64} MD step = 73600 step time: 00:00:00.422482 Performance: 26.681 ns/day 0.900 hours/ns 1.544 steps/s 2024-05-08 07:30:06,077 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 108.22 -5434.8 11861 -17296 -17296 2.6429 1.1348 1.2748 98006 2024-05-08 07:30:44,759 INFO [main.py:798]
{rank 0/64} MD step = 73700 step time: 00:00:00.404064 Performance: 26.692 ns/day 0.899 hours/ns 1.545 steps/s 2024-05-08 07:30:50,318 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 110.89 -5000.8 12153 -17154 -17154 2.6467 1.1382 1.2775 98181 2024-05-08 07:31:28,124 INFO [main.py:798]
{rank 0/64} MD step = 73800 step time: 00:00:00.362932 Performance: 26.704 ns/day 0.899 hours/ns 1.545 steps/s 2024-05-08 07:31:34,828 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 109.17 -5194.9 11965 -17160 -17160 2.65 1.142 1.2789 98273 2024-05-08 07:32:14,085 INFO [main.py:798]
{rank 0/64} MD step = 73900 step time: 00:00:00.372681 Performance: 26.715 ns/day 0.898 hours/ns 1.546 steps/s 2024-05-08 07:32:21,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 14780 108.42 -5428.5 11883 -17311 -17311 2.6531 1.1443 1.2784 98390 2024-05-08 07:33:00,560 INFO [main.py:798]
{rank 0/64} MD step = 74000 step time: 00:00:00.345786 Performance: 26.725 ns/day 0.898 hours/ns 1.547 steps/s 2024-05-08 07:33:08,409 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 109.25 -4919.9 11974 -16894 -16894 2.6582 1.1473 1.2793 98528 2024-05-08 07:33:44,096 INFO [main.py:798]
{rank 0/64} MD step = 74100 step time: 00:00:00.369650 Performance: 26.737 ns/day 0.898 hours/ns 1.547 steps/s 2024-05-08 07:33:50,726 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 110.15 -5007.7 12072 -17080 -17080 2.664 1.1494 1.2815 98602 2024-05-08 07:34:29,632 INFO [main.py:798]
{rank 0/64} MD step = 74200 step time: 00:00:00.414777 Performance: 26.747 ns/day 0.897 hours/ns 1.548 steps/s 2024-05-08 07:34:34,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 74200 14840 109.44 -5246.2 11994 -17241 -17241 2.6679 1.1523 1.2807 98717 2024-05-08 07:35:14,677 INFO [main.py:798]
{rank 0/64} MD step = 74300 step time: 00:00:00.397656 Performance: 26.758 ns/day 0.897 hours/ns 1.548 steps/s 2024-05-08 07:35:22,452 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 110.8 -5102.1 12144 -17246 -17246 2.6722 1.155 1.2807 98859 2024-05-08 07:36:01,114 INFO [main.py:798]
{rank 0/64} MD step = 74400 step time: 00:00:00.405533 Performance: 26.768 ns/day 0.897 hours/ns 1.549 steps/s 2024-05-08 07:36:09,690 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 110.6 -5324.8 12122 -17447 -17447 2.6761 1.1602 1.282 98972 2024-05-08 07:36:48,283 INFO [main.py:798]
{rank 0/64} MD step = 74500 step time: 00:00:00.347156 Performance: 26.778 ns/day 0.896 hours/ns 1.550 steps/s 2024-05-08 07:36:58,513 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 111.3 -5092.3 12198 -17290 -17290 2.6805 1.1638 1.2824 99079 2024-05-08 07:37:37,952 INFO [main.py:798]
{rank 0/64} MD step = 74600 step time: 00:00:00.428282 Performance: 26.786 ns/day 0.896 hours/ns 1.550 steps/s 2024-05-08 07:37:47,922 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 110.56 -5265.9 12118 -17383 -17383 2.6824 1.168 1.2833 99224 2024-05-08 07:38:26,857 INFO [main.py:798]
{rank 0/64} MD step = 74700 step time: 00:00:00.396907 Performance: 26.795 ns/day 0.896 hours/ns 1.551 steps/s 2024-05-08 07:38:33,654 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 109.86 -5388 12041 -17429 -17429 2.6839 1.169 1.2842 99370 2024-05-08 07:39:12,380 INFO [main.py:798]
{rank 0/64} MD step = 74800 step time: 00:00:00.398757 Performance: 26.805 ns/day 0.895 hours/ns 1.551 steps/s 2024-05-08 07:39:17,479 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 108.96 -5443.7 11943 -17386 -17386 2.6876 1.1727 1.2849 99493 2024-05-08 07:39:58,429 INFO [main.py:798]
{rank 0/64} MD step = 74900 step time: 00:00:00.365472 Performance: 26.816 ns/day 0.895 hours/ns 1.552 steps/s 2024-05-08 07:40:04,611 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 109.22 -5262 11970 -17232 -17232 2.6889 1.1762 1.2856 99637 2024-05-08 07:40:43,493 INFO [main.py:798]
{rank 0/64} MD step = 75000 step time: 00:00:00.403745 Performance: 26.826 ns/day 0.895 hours/ns 1.552 steps/s 2024-05-08 07:40:50,477 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 108.94 -5446.3 11940 -17386 -17386 2.6917 1.1807 1.2877 99726 2024-05-08 07:41:29,946 INFO [main.py:798]
{rank 0/64} MD step = 75100 step time: 00:00:00.392999 Performance: 26.836 ns/day 0.894 hours/ns 1.553 steps/s 2024-05-08 07:41:37,458 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 109.28 -5582.9 11978 -17561 -17561 2.6955 1.1851 1.287 99835 2024-05-08 07:42:17,440 INFO [main.py:798]
{rank 0/64} MD step = 75200 step time: 00:00:00.432123 Performance: 26.846 ns/day 0.894 hours/ns 1.554 steps/s 2024-05-08 07:42:24,037 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 111.06 -5608.8 12172 -17781 -17781 2.6992 1.1887 1.2889 99921 2024-05-08 07:43:04,792 INFO [main.py:798]
{rank 0/64} MD step = 75300 step time: 00:00:00.411632 Performance: 26.855 ns/day 0.894 hours/ns 1.554 steps/s 2024-05-08 07:43:17,893 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 109.64 -5592 12017 -17609 -17609 2.704 1.1923 1.2913 1.0004e+05 2024-05-08 07:43:57,444 INFO [main.py:798]
{rank 0/64} MD step = 75400 step time: 00:00:00.422699 Performance: 26.862 ns/day 0.893 hours/ns 1.554 steps/s 2024-05-08 07:44:02,891 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 111.9 -5153.5 12265 -17418 -17418 2.7068 1.1949 1.292 1.0018e+05 2024-05-08 07:44:42,998 INFO [main.py:798]
{rank 0/64} MD step = 75500 step time: 00:00:00.403493 Performance: 26.872 ns/day 0.893 hours/ns 1.555 steps/s 2024-05-08 07:44:50,725 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 111.44 -4863.6 12214 -17078 -17078 2.7113 1.1992 1.2917 1.0031e+05 2024-05-08 07:45:30,264 INFO [main.py:798]
{rank 0/64} MD step = 75600 step time: 00:00:00.428106 Performance: 26.881 ns/day 0.893 hours/ns 1.556 steps/s 2024-05-08 07:45:36,959 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 109 -5422.3 11947 -17369 -17369 2.7141 1.202 1.2941 1.0041e+05 2024-05-08 07:46:16,989 INFO [main.py:798]
{rank 0/64} MD step = 75700 step time: 00:00:00.418516 Performance: 26.891 ns/day 0.892 hours/ns 1.556 steps/s 2024-05-08 07:46:23,324 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 108.83 -5430 11928 -17358 -17358 2.7174 1.2054 1.2925 1.0051e+05 2024-05-08 07:47:02,927 INFO [main.py:798]
{rank 0/64} MD step = 75800 step time: 00:00:00.412067 Performance: 26.901 ns/day 0.892 hours/ns 1.557 steps/s 2024-05-08 07:47:09,775 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 111.44 -5220.8 12214 -17434 -17434 2.7191 1.2073 1.294 1.0065e+05 2024-05-08 07:47:49,095 INFO [main.py:798]
{rank 0/64} MD step = 75900 step time: 00:00:00.437722 Performance: 26.911 ns/day 0.892 hours/ns 1.557 steps/s 2024-05-08 07:47:59,008 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 110.9 -4946.2 12155 -17101 -17101 2.7204 1.2096 1.2955 1.0078e+05 2024-05-08 07:48:38,633 INFO [main.py:798]
{rank 0/64} MD step = 76000 step time: 00:00:00.380114 Performance: 26.919 ns/day 0.892 hours/ns 1.558 steps/s 2024-05-08 07:48:47,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 110.26 -5091 12085 -17176 -17176 2.7227 1.2111 1.2966 1.0089e+05 2024-05-08 07:49:24,826 INFO [main.py:798]
{rank 0/64} MD step = 76100 step time: 00:00:00.368155 Performance: 26.929 ns/day 0.891 hours/ns 1.558 steps/s 2024-05-08 07:49:36,843 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 109.2 -5342.5 11969 -17311 -17311 2.7252 1.2152 1.2979 1.0099e+05 2024-05-08 07:50:17,026 INFO [main.py:798]
{rank 0/64} MD step = 76200 step time: 00:00:00.398484 Performance: 26.936 ns/day 0.891 hours/ns 1.559 steps/s 2024-05-08 07:50:23,155 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 110.59 -5213.1 12121 -17334 -17334 2.7282 1.219 1.2997 1.0114e+05 2024-05-08 07:51:03,667 INFO [main.py:798]
{rank 0/64} MD step = 76300 step time: 00:00:00.415706 Performance: 26.945 ns/day 0.891 hours/ns 1.559 steps/s 2024-05-08 07:51:09,798 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 109.22 -5202.5 11971 -17173 -17173 2.7329 1.222 1.3004 1.0126e+05 2024-05-08 07:51:49,705 INFO [main.py:798]
{rank 0/64} MD step = 76400 step time: 00:00:00.436742 Performance: 26.955 ns/day 0.890 hours/ns 1.560 steps/s 2024-05-08 07:52:07,541 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 109.35 -5330.9 11985 -17316 -17316 2.7356 1.2238 1.3034 1.0142e+05 2024-05-08 07:52:47,731 INFO [main.py:798]
{rank 0/64} MD step = 76500 step time: 00:00:00.369077 Performance: 26.959 ns/day 0.890 hours/ns 1.560 steps/s 2024-05-08 07:52:59,101 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 110.77 -5273.7 12140 -17414 -17414 2.7387 1.2275 1.3052 1.0149e+05 2024-05-08 07:53:39,587 INFO [main.py:798]
{rank 0/64} MD step = 76600 step time: 00:00:00.397421 Performance: 26.965 ns/day 0.890 hours/ns 1.560 steps/s 2024-05-08 07:53:47,445 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 109.31 -5160.7 11981 -17142 -17142 2.7429 1.23 1.3029 1.0164e+05 2024-05-08 07:54:26,247 INFO [main.py:798]
{rank 0/64} MD step = 76700 step time: 00:00:00.397672 Performance: 26.975 ns/day 0.890 hours/ns 1.561 steps/s 2024-05-08 07:54:31,565 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 107.68 -5410.4 11802 -17212 -17212 2.7476 1.2322 1.3029 1.0173e+05 2024-05-08 07:55:12,634 INFO [main.py:798]
{rank 0/64} MD step = 76800 step time: 00:00:00.361216 Performance: 26.985 ns/day 0.889 hours/ns 1.562 steps/s 2024-05-08 07:55:20,778 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 109.21 -5495.5 11969 -17465 -17465 2.7507 1.2357 1.303 1.0182e+05 2024-05-08 07:55:59,317 INFO [main.py:798]
{rank 0/64} MD step = 76900 step time: 00:00:00.401167 Performance: 26.994 ns/day 0.889 hours/ns 1.562 steps/s 2024-05-08 07:56:03,832 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 111.16 -5121.8 12183 -17305 -17305 2.7546 1.2365 1.3045 1.0195e+05 2024-05-08 07:56:44,397 INFO [main.py:798]
{rank 0/64} MD step = 77000 step time: 00:00:00.368504 Performance: 27.005 ns/day 0.889 hours/ns 1.563 steps/s 2024-05-08 07:56:51,528 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 110.55 -5286 12116 -17402 -17402 2.7583 1.2405 1.3061 1.0205e+05 2024-05-08 07:57:30,385 INFO [main.py:798]
{rank 0/64} MD step = 77100 step time: 00:00:00.395794 Performance: 27.014 ns/day 0.888 hours/ns 1.563 steps/s 2024-05-08 07:57:37,715 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 109.73 -5517.3 12027 -17544 -17544 2.7633 1.2442 1.3056 1.0218e+05 2024-05-08 07:58:17,237 INFO [main.py:798]
{rank 0/64} MD step = 77200 step time: 00:00:00.372572 Performance: 27.024 ns/day 0.888 hours/ns 1.564 steps/s 2024-05-08 07:58:24,480 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 110.24 -5213.9 12082 -17296 -17296 2.7673 1.2476 1.3072 1.0233e+05 2024-05-08 07:59:04,707 INFO [main.py:798]
{rank 0/64} MD step = 77300 step time: 00:00:00.370955 Performance: 27.033 ns/day 0.888 hours/ns 1.564 steps/s 2024-05-08 07:59:09,560 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 111.58 -5215 12230 -17445 -17445 2.7696 1.2523 1.308 1.0245e+05 2024-05-08 07:59:49,119 INFO [main.py:798]
{rank 0/64} MD step = 77400 step time: 00:00:00.385600 Performance: 27.043 ns/day 0.887 hours/ns 1.565 steps/s 2024-05-08 07:59:53,190 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 110.2 -5310.6 12078 -17388 -17388 2.7749 1.259 1.311 1.0257e+05 2024-05-08 08:00:34,732 INFO [main.py:798]
{rank 0/64} MD step = 77500 step time: 00:00:00.380875 Performance: 27.053 ns/day 0.887 hours/ns 1.566 steps/s 2024-05-08 08:00:42,643 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 108.9 -5224.3 11935 -17159 -17159 2.7775 1.263 1.312 1.0269e+05 2024-05-08 08:01:22,836 INFO [main.py:798]
{rank 0/64} MD step = 77600 step time: 00:00:00.403009 Performance: 27.062 ns/day 0.887 hours/ns 1.566 steps/s 2024-05-08 08:01:28,228 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 109.52 -5127.8 12003 -17131 -17131 2.7799 1.2658 1.3139 1.028e+05 2024-05-08 08:02:08,423 INFO [main.py:798]
{rank 0/64} MD step = 77700 step time: 00:00:00.394336 Performance: 27.072 ns/day 0.887 hours/ns 1.567 steps/s 2024-05-08 08:02:13,545 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 110.47 -5085.1 12108 -17193 -17193 2.7825 1.2695 1.3138 1.0291e+05 2024-05-08 08:02:53,742 INFO [main.py:798]
{rank 0/64} MD step = 77800 step time: 00:00:00.380619 Performance: 27.082 ns/day 0.886 hours/ns 1.567 steps/s 2024-05-08 08:02:59,606 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 110.79 -5189 12143 -17332 -17332 2.7855 1.272 1.314 1.03e+05 2024-05-08 08:03:38,902 INFO [main.py:798]
{rank 0/64} MD step = 77900 step time: 00:00:00.366239 Performance: 27.092 ns/day 0.886 hours/ns 1.568 steps/s 2024-05-08 08:03:45,589 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 15580 110.68 -4986.5 12131 -17117 -17117 2.7887 1.275 1.3152 1.0318e+05 2024-05-08 08:04:24,429 INFO [main.py:798]
{rank 0/64} MD step = 78000 step time: 00:00:00.394924 Performance: 27.102 ns/day 0.886 hours/ns 1.568 steps/s 2024-05-08 08:04:30,879 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 108.41 -5277.9 11882 -17160 -17160 2.7917 1.2778 1.317 1.0329e+05 2024-05-08 08:05:10,522 INFO [main.py:798]
{rank 0/64} MD step = 78100 step time: 00:00:00.426513 Performance: 27.112 ns/day 0.885 hours/ns 1.569 steps/s 2024-05-08 08:05:14,886 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 110.4 -4962 12100 -17062 -17062 2.7952 1.2834 1.3178 1.0344e+05 2024-05-08 08:05:56,259 INFO [main.py:798]
{rank 0/64} MD step = 78200 step time: 00:00:00.398594 Performance: 27.122 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-08 08:06:02,511 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 111.4 -4801.6 12210 -17011 -17011 2.7993 1.287 1.3187 1.0358e+05 2024-05-08 08:06:42,700 INFO [main.py:798]
{rank 0/64} MD step = 78300 step time: 00:00:00.407513 Performance: 27.131 ns/day 0.885 hours/ns 1.570 steps/s 2024-05-08 08:06:48,289 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 15660 110.85 -4997.5 12149 -17147 -17147 2.8032 1.2915 1.3192 1.0369e+05 2024-05-08 08:07:27,395 INFO [main.py:798]
{rank 0/64} MD step = 78400 step time: 00:00:00.370147 Performance: 27.141 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-08 08:07:32,617 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 109.62 -5073.7 12015 -17089 -17089 2.8054 1.2961 1.3186 1.0381e+05 2024-05-08 08:08:14,567 INFO [main.py:798]
{rank 0/64} MD step = 78500 step time: 00:00:00.347139 Performance: 27.150 ns/day 0.884 hours/ns 1.571 steps/s 2024-05-08 08:08:21,072 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 110.47 -5012.8 12107 -17120 -17120 2.8067 1.3012 1.3194 1.0393e+05 2024-05-08 08:09:00,896 INFO [main.py:798]
{rank 0/64} MD step = 78600 step time: 00:00:00.346816 Performance: 27.160 ns/day 0.884 hours/ns 1.572 steps/s 2024-05-08 08:09:06,966 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 109.25 -5012.9 11974 -16987 -16987 2.8106 1.3035 1.3194 1.0404e+05 2024-05-08 08:09:47,465 INFO [main.py:798]
{rank 0/64} MD step = 78700 step time: 00:00:00.368980 Performance: 27.169 ns/day 0.883 hours/ns 1.572 steps/s 2024-05-08 08:09:59,907 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 110.27 -4980 12086 -17066 -17066 2.8134 1.3073 1.3183 1.0417e+05 2024-05-08 08:10:40,167 INFO [main.py:798]
{rank 0/64} MD step = 78800 step time: 00:00:00.384053 Performance: 27.175 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-08 08:10:46,256 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 109.7 -5010.7 12023 -17034 -17034 2.8173 1.3127 1.3174 1.0428e+05 2024-05-08 08:11:25,739 INFO [main.py:798]
{rank 0/64} MD step = 78900 step time: 00:00:00.407167 Performance: 27.185 ns/day 0.883 hours/ns 1.573 steps/s 2024-05-08 08:11:31,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 15780 109.72 -4936.3 12025 -16962 -16962 2.8203 1.3187 1.3182 1.0443e+05 2024-05-08 08:12:10,461 INFO [main.py:798]
{rank 0/64} MD step = 79000 step time: 00:00:00.381174 Performance: 27.195 ns/day 0.883 hours/ns 1.574 steps/s 2024-05-08 08:12:19,677 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 110.47 -4906.4 12107 -17014 -17014 2.8244 1.3246 1.3201 1.0453e+05 2024-05-08 08:12:58,995 INFO [main.py:798]
{rank 0/64} MD step = 79100 step time: 00:00:00.408748 Performance: 27.203 ns/day 0.882 hours/ns 1.574 steps/s 2024-05-08 08:13:05,497 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 110.97 -4879.6 12163 -17042 -17042 2.8268 1.3285 1.3221 1.0466e+05 2024-05-08 08:13:44,046 INFO [main.py:798]
{rank 0/64} MD step = 79200 step time: 00:00:00.391260 Performance: 27.213 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 08:13:56,105 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 15840 108.8 -5011 11925 -16936 -16936 2.8306 1.3311 1.3221 1.0478e+05 2024-05-08 08:14:36,050 INFO [main.py:798]
{rank 0/64} MD step = 79300 step time: 00:00:00.378651 Performance: 27.219 ns/day 0.882 hours/ns 1.575 steps/s 2024-05-08 08:14:44,336 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 15860 111.98 -4867.1 12273 -17140 -17140 2.83 1.3353 1.3213 1.0491e+05 2024-05-08 08:15:24,052 INFO [main.py:798]
{rank 0/64} MD step = 79400 step time: 00:00:00.409384 Performance: 27.228 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-08 08:15:29,694 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 110.64 -5104.6 12126 -17230 -17230 2.8332 1.3399 1.3216 1.0504e+05 2024-05-08 08:16:09,469 INFO [main.py:798]
{rank 0/64} MD step = 79500 step time: 00:00:00.399239 Performance: 27.237 ns/day 0.881 hours/ns 1.576 steps/s 2024-05-08 08:16:15,583 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 110.4 -5022.1 12099 -17122 -17122 2.8376 1.3431 1.3225 1.0511e+05 2024-05-08 08:16:54,657 INFO [main.py:798]
{rank 0/64} MD step = 79600 step time: 00:00:00.372107 Performance: 27.247 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-08 08:17:03,468 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 110.02 -5251.6 12058 -17309 -17309 2.8396 1.3475 1.3238 1.0525e+05 2024-05-08 08:17:42,899 INFO [main.py:798]
{rank 0/64} MD step = 79700 step time: 00:00:00.412813 Performance: 27.255 ns/day 0.881 hours/ns 1.577 steps/s 2024-05-08 08:17:49,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 15940 110.87 -5123.1 12151 -17274 -17274 2.8434 1.3541 1.3246 1.0537e+05 2024-05-08 08:18:30,390 INFO [main.py:798]
{rank 0/64} MD step = 79800 step time: 00:00:00.473543 Performance: 27.264 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-08 08:18:36,219 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 110.69 -5032.4 12131 -17164 -17164 2.8451 1.3583 1.3255 1.0551e+05 2024-05-08 08:19:18,284 INFO [main.py:798]
{rank 0/64} MD step = 79900 step time: 00:00:00.416197 Performance: 27.272 ns/day 0.880 hours/ns 1.578 steps/s 2024-05-08 08:19:25,015 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 110.32 -5063.3 12092 -17155 -17155 2.8484 1.3613 1.326 1.0562e+05 2024-05-08 08:20:04,940 INFO [main.py:798]
{rank 0/64} MD step = 80000 step time: 00:00:00.414453 Performance: 27.281 ns/day 0.880 hours/ns 1.579 steps/s 2024-05-08 08:20:13,454 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 110.79 -5056.5 12142 -17199 -17199 2.8499 1.3654 1.3263 1.0575e+05 2024-05-08 08:20:53,861 INFO [main.py:798]
{rank 0/64} MD step = 80100 step time: 00:00:00.450904 Performance: 27.289 ns/day 0.879 hours/ns 1.579 steps/s 2024-05-08 08:21:03,307 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 109.96 -5229.8 12051 -17281 -17281 2.8536 1.3702 1.3283 1.0589e+05 2024-05-08 08:21:42,259 INFO [main.py:798]
{rank 0/64} MD step = 80200 step time: 00:00:00.445580 Performance: 27.297 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-08 08:21:49,117 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 111.63 -5104.2 12235 -17339 -17339 2.8569 1.3744 1.3293 1.0603e+05 2024-05-08 08:22:27,947 INFO [main.py:798]
{rank 0/64} MD step = 80300 step time: 00:00:00.392293 Performance: 27.306 ns/day 0.879 hours/ns 1.580 steps/s 2024-05-08 08:22:33,472 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 109.34 -5479.8 11984 -17464 -17464 2.8621 1.3763 1.3297 1.0613e+05 2024-05-08 08:23:13,692 INFO [main.py:798]
{rank 0/64} MD step = 80400 step time: 00:00:00.418647 Performance: 27.316 ns/day 0.879 hours/ns 1.581 steps/s 2024-05-08 08:23:21,999 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 110.38 -5179.3 12098 -17277 -17277 2.8632 1.3824 1.3303 1.0625e+05 2024-05-08 08:24:02,032 INFO [main.py:798]
{rank 0/64} MD step = 80500 step time: 00:00:00.461023 Performance: 27.324 ns/day 0.878 hours/ns 1.581 steps/s 2024-05-08 08:24:08,381 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 110.42 -5286.6 12103 -17389 -17389 2.8664 1.388 1.3329 1.0635e+05 2024-05-08 08:24:48,287 INFO [main.py:798]
{rank 0/64} MD step = 80600 step time: 00:00:00.406139 Performance: 27.333 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-08 08:24:53,758 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 110.32 -5245.6 12092 -17337 -17337 2.869 1.3912 1.3356 1.0644e+05 2024-05-08 08:25:35,311 INFO [main.py:798]
{rank 0/64} MD step = 80700 step time: 00:00:00.413365 Performance: 27.342 ns/day 0.878 hours/ns 1.582 steps/s 2024-05-08 08:25:42,606 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 108.81 -5542 11926 -17468 -17468 2.8708 1.3949 1.3359 1.0658e+05 2024-05-08 08:26:20,661 INFO [main.py:798]
{rank 0/64} MD step = 80800 step time: 00:00:00.390537 Performance: 27.351 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-08 08:26:27,010 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 16160 110.91 -5095.8 12155 -17251 -17251 2.873 1.3998 1.338 1.0667e+05 2024-05-08 08:27:06,754 INFO [main.py:798]
{rank 0/64} MD step = 80900 step time: 00:00:00.441875 Performance: 27.360 ns/day 0.877 hours/ns 1.583 steps/s 2024-05-08 08:27:12,412 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 112.52 -5017.4 12332 -17349 -17349 2.8759 1.4043 1.3416 1.0678e+05 2024-05-08 08:27:51,265 INFO [main.py:798]
{rank 0/64} MD step = 81000 step time: 00:00:00.417353 Performance: 27.370 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-08 08:27:58,265 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 108.94 -5751.6 11940 -17691 -17691 2.8772 1.4094 1.3419 1.0686e+05 2024-05-08 08:28:37,282 INFO [main.py:798]
{rank 0/64} MD step = 81100 step time: 00:00:00.418675 Performance: 27.380 ns/day 0.877 hours/ns 1.584 steps/s 2024-05-08 08:28:44,399 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 110.41 -5386.9 12101 -17488 -17488 2.8817 1.4131 1.3441 1.0696e+05 2024-05-08 08:29:24,448 INFO [main.py:798]
{rank 0/64} MD step = 81200 step time: 00:00:00.392747 Performance: 27.388 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-08 08:29:31,067 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 109.52 -5267.8 12003 -17271 -17271 2.8842 1.4174 1.3462 1.0712e+05 2024-05-08 08:30:10,281 INFO [main.py:798]
{rank 0/64} MD step = 81300 step time: 00:00:00.362292 Performance: 27.397 ns/day 0.876 hours/ns 1.585 steps/s 2024-05-08 08:30:16,287 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 109.16 -5331.5 11964 -17296 -17296 2.8864 1.4217 1.3483 1.0722e+05 2024-05-08 08:30:54,893 INFO [main.py:798]
{rank 0/64} MD step = 81400 step time: 00:00:00.346380 Performance: 27.407 ns/day 0.876 hours/ns 1.586 steps/s 2024-05-08 08:30:59,841 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 110.23 -5305.6 12082 -17387 -17387 2.891 1.4257 1.3495 1.0735e+05 2024-05-08 08:31:41,083 INFO [main.py:798]
{rank 0/64} MD step = 81500 step time: 00:00:00.370037 Performance: 27.416 ns/day 0.875 hours/ns 1.587 steps/s 2024-05-08 08:31:47,102 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 111.94 -5128.8 12269 -17398 -17398 2.8937 1.429 1.3478 1.0749e+05 2024-05-08 08:32:26,043 INFO [main.py:798]
{rank 0/64} MD step = 81600 step time: 00:00:00.384670 Performance: 27.426 ns/day 0.875 hours/ns 1.587 steps/s 2024-05-08 08:32:32,295 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 109.84 -5344.1 12038 -17382 -17382 2.8971 1.4354 1.3492 1.0759e+05 2024-05-08 08:33:12,404 INFO [main.py:798]
{rank 0/64} MD step = 81700 step time: 00:00:00.424432 Performance: 27.435 ns/day 0.875 hours/ns 1.588 steps/s 2024-05-08 08:33:19,852 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 111.76 -5100.8 12249 -17350 -17350 2.8986 1.4394 1.3498 1.0776e+05 2024-05-08 08:33:58,203 INFO [main.py:798]
{rank 0/64} MD step = 81800 step time: 00:00:00.421224 Performance: 27.444 ns/day 0.875 hours/ns 1.588 steps/s 2024-05-08 08:34:07,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 16360 108.55 -5571.2 11897 -17469 -17469 2.9025 1.4427 1.3498 1.0784e+05 2024-05-08 08:34:46,623 INFO [main.py:798]
{rank 0/64} MD step = 81900 step time: 00:00:00.416676 Performance: 27.452 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-08 08:34:53,035 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 111 -5298.7 12166 -17464 -17464 2.9044 1.4464 1.3506 1.0794e+05 2024-05-08 08:35:31,056 INFO [main.py:798]
{rank 0/64} MD step = 82000 step time: 00:00:00.393414 Performance: 27.461 ns/day 0.874 hours/ns 1.589 steps/s 2024-05-08 08:35:37,318 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 109.93 -5418.8 12048 -17467 -17467 2.9071 1.4501 1.3514 1.0809e+05 2024-05-08 08:36:16,993 INFO [main.py:798]
{rank 0/64} MD step = 82100 step time: 00:00:00.422798 Performance: 27.470 ns/day 0.874 hours/ns 1.590 steps/s 2024-05-08 08:36:24,198 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 108.68 -5721.9 11912 -17633 -17633 2.9101 1.4538 1.3541 1.0819e+05 2024-05-08 08:37:03,373 INFO [main.py:798]
{rank 0/64} MD step = 82200 step time: 00:00:00.435063 Performance: 27.479 ns/day 0.873 hours/ns 1.590 steps/s 2024-05-08 08:37:09,253 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 111.07 -5341.8 12173 -17515 -17515 2.9127 1.457 1.354 1.083e+05 2024-05-08 08:37:49,893 INFO [main.py:798]
{rank 0/64} MD step = 82300 step time: 00:00:00.400306 Performance: 27.488 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-08 08:37:57,623 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 108.83 -5793.8 11928 -17722 -17722 2.9145 1.4623 1.3554 1.0842e+05 2024-05-08 08:38:36,129 INFO [main.py:798]
{rank 0/64} MD step = 82400 step time: 00:00:00.378482 Performance: 27.497 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-08 08:38:53,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82400 16480 111.5 -5360.3 12221 -17581 -17581 2.9186 1.4666 1.356 1.0858e+05 2024-05-08 08:39:31,775 INFO [main.py:798]
{rank 0/64} MD step = 82500 step time: 00:00:00.409198 Performance: 27.501 ns/day 0.873 hours/ns 1.591 steps/s 2024-05-08 08:39:37,772 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 109.84 -5526.5 12038 -17565 -17565 2.9199 1.4706 1.3575 1.0869e+05 2024-05-08 08:40:15,635 INFO [main.py:798]
{rank 0/64} MD step = 82600 step time: 00:00:00.407778 Performance: 27.511 ns/day 0.872 hours/ns 1.592 steps/s 2024-05-08 08:40:22,793 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 110.23 -5579.5 12081 -17660 -17660 2.9201 1.4744 1.3602 1.0885e+05 2024-05-08 08:41:01,717 INFO [main.py:798]
{rank 0/64} MD step = 82700 step time: 00:00:00.392066 Performance: 27.519 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 08:41:10,442 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 109.24 -5612.8 11973 -17586 -17586 2.9235 1.4788 1.3614 1.0899e+05 2024-05-08 08:41:50,320 INFO [main.py:798]
{rank 0/64} MD step = 82800 step time: 00:00:00.403107 Performance: 27.527 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 08:41:58,698 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 109.46 -5272.1 11997 -17269 -17269 2.9256 1.4835 1.363 1.0915e+05 2024-05-08 08:42:38,570 INFO [main.py:798]
{rank 0/64} MD step = 82900 step time: 00:00:00.388089 Performance: 27.535 ns/day 0.872 hours/ns 1.593 steps/s 2024-05-08 08:42:47,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 82900 16580 109.41 -5424.5 11992 -17416 -17416 2.9273 1.4877 1.3614 1.0925e+05 2024-05-08 08:43:27,044 INFO [main.py:798]
{rank 0/64} MD step = 83000 step time: 00:00:00.366856 Performance: 27.542 ns/day 0.871 hours/ns 1.594 steps/s 2024-05-08 08:43:33,645 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 109.32 -5589.6 11981 -17571 -17571 2.929 1.4924 1.3606 1.0938e+05 2024-05-08 08:44:13,677 INFO [main.py:798]
{rank 0/64} MD step = 83100 step time: 00:00:00.375980 Performance: 27.551 ns/day 0.871 hours/ns 1.594 steps/s 2024-05-08 08:44:20,168 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 110.91 -5156.7 12156 -17313 -17313 2.9322 1.4985 1.3609 1.095e+05 2024-05-08 08:44:58,929 INFO [main.py:798]
{rank 0/64} MD step = 83200 step time: 00:00:00.393769 Performance: 27.560 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-08 08:45:06,492 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 110.07 -5476 12063 -17539 -17539 2.9363 1.5034 1.3638 1.0963e+05 2024-05-08 08:45:44,930 INFO [main.py:798]
{rank 0/64} MD step = 83300 step time: 00:00:00.375129 Performance: 27.569 ns/day 0.871 hours/ns 1.595 steps/s 2024-05-08 08:45:52,457 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 109.55 -5555.5 12006 -17562 -17562 2.9402 1.5087 1.3663 1.0976e+05 2024-05-08 08:46:32,116 INFO [main.py:798]
{rank 0/64} MD step = 83400 step time: 00:00:00.381222 Performance: 27.577 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-08 08:46:43,958 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 109.54 -5499.2 12006 -17506 -17506 2.9447 1.5116 1.3682 1.0987e+05 2024-05-08 08:47:23,876 INFO [main.py:798]
{rank 0/64} MD step = 83500 step time: 00:00:00.429613 Performance: 27.583 ns/day 0.870 hours/ns 1.596 steps/s 2024-05-08 08:47:31,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 109.12 -5568 11960 -17528 -17528 2.9456 1.5149 1.3705 1.0999e+05 2024-05-08 08:48:09,973 INFO [main.py:798]
{rank 0/64} MD step = 83600 step time: 00:00:00.414352 Performance: 27.591 ns/day 0.870 hours/ns 1.597 steps/s 2024-05-08 08:48:16,547 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 109.07 -5534.4 11955 -17489 -17489 2.949 1.52 1.3716 1.1016e+05 2024-05-08 08:48:55,787 INFO [main.py:798]
{rank 0/64} MD step = 83700 step time: 00:00:00.468266 Performance: 27.600 ns/day 0.870 hours/ns 1.597 steps/s 2024-05-08 08:49:02,452 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 110.62 -5211.7 12124 -17336 -17336 2.951 1.5229 1.3707 1.1024e+05 2024-05-08 08:49:42,673 INFO [main.py:798]
{rank 0/64} MD step = 83800 step time: 00:00:00.445093 Performance: 27.608 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-08 08:49:50,495 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 109.67 -5478.8 12020 -17499 -17499 2.9557 1.5255 1.3712 1.1035e+05 2024-05-08 08:50:26,790 INFO [main.py:798]
{rank 0/64} MD step = 83900 step time: 00:00:00.365614 Performance: 27.618 ns/day 0.869 hours/ns 1.598 steps/s 2024-05-08 08:50:34,034 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 83900 16780 111.58 -5092 12229 -17321 -17321 2.9565 1.5314 1.3715 1.1048e+05 2024-05-08 08:51:13,728 INFO [main.py:798]
{rank 0/64} MD step = 84000 step time: 00:00:00.377855 Performance: 27.626 ns/day 0.869 hours/ns 1.599 steps/s 2024-05-08 08:51:18,728 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 110.32 -5290.5 12092 -17382 -17382 2.961 1.5351 1.3737 1.1058e+05 2024-05-08 08:51:59,514 INFO [main.py:798]
{rank 0/64} MD step = 84100 step time: 00:00:00.437154 Performance: 27.635 ns/day 0.868 hours/ns 1.599 steps/s 2024-05-08 08:52:07,387 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 109.49 -5510.9 12000 -17511 -17511 2.9645 1.5404 1.3745 1.1072e+05 2024-05-08 08:52:45,802 INFO [main.py:798]
{rank 0/64} MD step = 84200 step time: 00:00:00.356656 Performance: 27.644 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-08 08:52:52,117 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 110.46 -5322 12107 -17429 -17429 2.9681 1.5449 1.3751 1.1085e+05 2024-05-08 08:53:31,781 INFO [main.py:798]
{rank 0/64} MD step = 84300 step time: 00:00:00.384108 Performance: 27.652 ns/day 0.868 hours/ns 1.600 steps/s 2024-05-08 08:53:38,303 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 107.64 -5596.4 11797 -17393 -17393 2.9725 1.5492 1.3755 1.1102e+05 2024-05-08 08:54:18,393 INFO [main.py:798]
{rank 0/64} MD step = 84400 step time: 00:00:00.415534 Performance: 27.661 ns/day 0.868 hours/ns 1.601 steps/s 2024-05-08 08:54:27,125 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 109.38 -5536.5 11988 -17524 -17524 2.976 1.5553 1.3758 1.111e+05 2024-05-08 08:55:06,580 INFO [main.py:798]
{rank 0/64} MD step = 84500 step time: 00:00:00.409367 Performance: 27.668 ns/day 0.867 hours/ns 1.601 steps/s 2024-05-08 08:55:13,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 110.96 -5404.9 12161 -17566 -17566 2.9791 1.561 1.3781 1.112e+05 2024-05-08 08:55:52,804 INFO [main.py:798]
{rank 0/64} MD step = 84600 step time: 00:00:00.395992 Performance: 27.677 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 08:55:59,370 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 108.9 -5742 11936 -17678 -17678 2.982 1.5655 1.3804 1.113e+05 2024-05-08 08:56:39,408 INFO [main.py:798]
{rank 0/64} MD step = 84700 step time: 00:00:00.384660 Performance: 27.685 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 08:56:51,778 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 110.39 -5505.6 12098 -17604 -17604 2.9842 1.5682 1.3829 1.1146e+05 2024-05-08 08:57:31,639 INFO [main.py:798]
{rank 0/64} MD step = 84800 step time: 00:00:00.399711 Performance: 27.690 ns/day 0.867 hours/ns 1.602 steps/s 2024-05-08 08:57:37,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 16960 110.58 -5321.5 12120 -17441 -17441 2.9856 1.5715 1.3822 1.1158e+05 2024-05-08 08:58:16,973 INFO [main.py:798]
{rank 0/64} MD step = 84900 step time: 00:00:00.392293 Performance: 27.699 ns/day 0.866 hours/ns 1.603 steps/s 2024-05-08 08:58:24,626 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 109.2 -5501.3 11969 -17470 -17470 2.9887 1.5745 1.3841 1.1169e+05 2024-05-08 08:59:04,051 INFO [main.py:798]
{rank 0/64} MD step = 85000 step time: 00:00:00.431515 Performance: 27.707 ns/day 0.866 hours/ns 1.603 steps/s 2024-05-08 08:59:12,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 110.16 -5414.5 12074 -17489 -17489 2.9917 1.5786 1.3851 1.1179e+05 2024-05-08 08:59:51,140 INFO [main.py:798]
{rank 0/64} MD step = 85100 step time: 00:00:00.403436 Performance: 27.715 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-08 08:59:59,726 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 111.79 -5252.2 12253 -17505 -17505 2.995 1.5825 1.3854 1.1195e+05 2024-05-08 09:00:38,877 INFO [main.py:798]
{rank 0/64} MD step = 85200 step time: 00:00:00.412167 Performance: 27.723 ns/day 0.866 hours/ns 1.604 steps/s 2024-05-08 09:00:45,943 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 112.18 -5166.1 12295 -17461 -17461 2.9981 1.5842 1.3876 1.1205e+05 2024-05-08 09:01:25,915 INFO [main.py:798]
{rank 0/64} MD step = 85300 step time: 00:00:00.410548 Performance: 27.731 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-08 09:01:33,314 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 109.91 -5190.5 12047 -17237 -17237 3.0015 1.5873 1.3891 1.1219e+05 2024-05-08 09:02:12,381 INFO [main.py:798]
{rank 0/64} MD step = 85400 step time: 00:00:00.396656 Performance: 27.739 ns/day 0.865 hours/ns 1.605 steps/s 2024-05-08 09:02:19,812 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 17080 111.03 -5348.1 12169 -17517 -17517 3.0035 1.5905 1.3902 1.1229e+05 2024-05-08 09:02:58,753 INFO [main.py:798]
{rank 0/64} MD step = 85500 step time: 00:00:00.395828 Performance: 27.747 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 09:03:08,777 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 109.08 -5295.6 11955 -17251 -17251 3.0058 1.5945 1.3922 1.1241e+05 2024-05-08 09:03:47,847 INFO [main.py:798]
{rank 0/64} MD step = 85600 step time: 00:00:00.403573 Performance: 27.754 ns/day 0.865 hours/ns 1.606 steps/s 2024-05-08 09:03:53,972 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 109.45 -5365.5 11996 -17362 -17362 3.01 1.5968 1.3948 1.1259e+05 2024-05-08 09:04:32,208 INFO [main.py:798]
{rank 0/64} MD step = 85700 step time: 00:00:00.420935 Performance: 27.764 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-08 09:04:39,066 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 110.78 -5330.9 12142 -17473 -17473 3.0136 1.6002 1.3961 1.127e+05 2024-05-08 09:05:18,077 INFO [main.py:798]
{rank 0/64} MD step = 85800 step time: 00:00:00.392617 Performance: 27.772 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-08 09:05:31,325 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 108.31 -5428.8 11871 -17300 -17300 3.0163 1.6048 1.3968 1.1283e+05 2024-05-08 09:06:11,623 INFO [main.py:798]
{rank 0/64} MD step = 85900 step time: 00:00:00.408965 Performance: 27.777 ns/day 0.864 hours/ns 1.607 steps/s 2024-05-08 09:06:18,653 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 110.38 -5276.8 12098 -17375 -17375 3.0185 1.6083 1.3982 1.1297e+05 2024-05-08 09:06:58,825 INFO [main.py:798]
{rank 0/64} MD step = 86000 step time: 00:00:00.402431 Performance: 27.784 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-08 09:07:09,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 110.11 -5487.3 12068 -17556 -17556 3.0215 1.6116 1.3983 1.1308e+05 2024-05-08 09:07:49,415 INFO [main.py:798]
{rank 0/64} MD step = 86100 step time: 00:00:00.418779 Performance: 27.790 ns/day 0.864 hours/ns 1.608 steps/s 2024-05-08 09:07:55,702 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 111.16 -5243 12183 -17426 -17426 3.0233 1.6152 1.3985 1.1318e+05 2024-05-08 09:08:35,179 INFO [main.py:798]
{rank 0/64} MD step = 86200 step time: 00:00:00.395212 Performance: 27.799 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 09:08:40,343 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 108.68 -5642.1 11911 -17553 -17553 3.0259 1.6188 1.4006 1.1331e+05 2024-05-08 09:09:20,767 INFO [main.py:798]
{rank 0/64} MD step = 86300 step time: 00:00:00.433331 Performance: 27.808 ns/day 0.863 hours/ns 1.609 steps/s 2024-05-08 09:09:29,657 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 17260 108.96 -5470.7 11942 -17413 -17413 3.0285 1.6233 1.4018 1.1344e+05 2024-05-08 09:10:10,192 INFO [main.py:798]
{rank 0/64} MD step = 86400 step time: 00:00:00.401435 Performance: 27.814 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 09:10:17,731 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86400 17280 109.18 -5204 11967 -17171 -17171 3.0306 1.6251 1.4046 1.1359e+05 2024-05-08 09:10:57,014 INFO [main.py:798]
{rank 0/64} MD step = 86500 step time: 00:00:00.390800 Performance: 27.822 ns/day 0.863 hours/ns 1.610 steps/s 2024-05-08 09:11:04,176 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 108.3 -5479.3 11870 -17349 -17349 3.0318 1.6277 1.4053 1.1368e+05 2024-05-08 09:11:43,328 INFO [main.py:798]
{rank 0/64} MD step = 86600 step time: 00:00:00.386194 Performance: 27.830 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-08 09:11:49,641 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 86600 17320 109.99 -5244.6 12055 -17299 -17299 3.0319 1.6313 1.4085 1.1381e+05 2024-05-08 09:12:29,551 INFO [main.py:798]
{rank 0/64} MD step = 86700 step time: 00:00:00.396706 Performance: 27.838 ns/day 0.862 hours/ns 1.611 steps/s 2024-05-08 09:12:36,133 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 109.87 -5339.8 12042 -17382 -17382 3.0352 1.6347 1.4084 1.1395e+05 2024-05-08 09:13:15,451 INFO [main.py:798]
{rank 0/64} MD step = 86800 step time: 00:00:00.392377 Performance: 27.847 ns/day 0.862 hours/ns 1.612 steps/s 2024-05-08 09:13:22,711 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 109.73 -5363.6 12026 -17390 -17390 3.0394 1.636 1.41 1.1403e+05 2024-05-08 09:14:01,248 INFO [main.py:798]
{rank 0/64} MD step = 86900 step time: 00:00:00.368530 Performance: 27.855 ns/day 0.862 hours/ns 1.612 steps/s 2024-05-08 09:14:09,193 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 109.89 -5379.4 12045 -17424 -17424 3.0426 1.6399 1.4124 1.1418e+05 2024-05-08 09:14:49,464 INFO [main.py:798]
{rank 0/64} MD step = 87000 step time: 00:00:00.365169 Performance: 27.862 ns/day 0.861 hours/ns 1.612 steps/s 2024-05-08 09:14:55,890 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 109.03 -5455.4 11950 -17405 -17405 3.0455 1.6455 1.4157 1.1432e+05 2024-05-08 09:15:35,866 INFO [main.py:798]
{rank 0/64} MD step = 87100 step time: 00:00:00.349202 Performance: 27.870 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 09:15:42,992 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 110.29 -5159 12088 -17247 -17247 3.0479 1.6502 1.4184 1.1444e+05 2024-05-08 09:16:23,036 INFO [main.py:798]
{rank 0/64} MD step = 87200 step time: 00:00:00.437489 Performance: 27.878 ns/day 0.861 hours/ns 1.613 steps/s 2024-05-08 09:16:29,180 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 109.93 -5362 12048 -17410 -17410 3.051 1.6532 1.4193 1.1457e+05 2024-05-08 09:17:07,399 INFO [main.py:798]
{rank 0/64} MD step = 87300 step time: 00:00:00.402225 Performance: 27.887 ns/day 0.861 hours/ns 1.614 steps/s 2024-05-08 09:17:15,412 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 109.82 -5409.4 12037 -17446 -17446 3.0535 1.6574 1.4199 1.1471e+05 2024-05-08 09:17:55,039 INFO [main.py:798]
{rank 0/64} MD step = 87400 step time: 00:00:00.411194 Performance: 27.894 ns/day 0.860 hours/ns 1.614 steps/s 2024-05-08 09:18:00,591 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 110.91 -5032.5 12156 -17188 -17188 3.0574 1.6622 1.4214 1.1485e+05 2024-05-08 09:18:40,428 INFO [main.py:798]
{rank 0/64} MD step = 87500 step time: 00:00:00.412598 Performance: 27.903 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 09:18:46,668 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 109.88 -5397.4 12043 -17440 -17440 3.0607 1.6654 1.4237 1.1494e+05 2024-05-08 09:19:25,894 INFO [main.py:798]
{rank 0/64} MD step = 87600 step time: 00:00:00.421967 Performance: 27.911 ns/day 0.860 hours/ns 1.615 steps/s 2024-05-08 09:19:31,785 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 109.75 -5390.2 12028 -17419 -17419 3.0629 1.6715 1.4259 1.1506e+05 2024-05-08 09:20:11,630 INFO [main.py:798]
{rank 0/64} MD step = 87700 step time: 00:00:00.411635 Performance: 27.920 ns/day 0.860 hours/ns 1.616 steps/s 2024-05-08 09:20:18,542 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 108.23 -5502.6 11863 -17365 -17365 3.0666 1.6753 1.4281 1.1519e+05 2024-05-08 09:20:57,482 INFO [main.py:798]
{rank 0/64} MD step = 87800 step time: 00:00:00.360331 Performance: 27.928 ns/day 0.859 hours/ns 1.616 steps/s 2024-05-08 09:21:03,567 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 110.98 -5179.3 12164 -17343 -17343 3.0698 1.6789 1.4303 1.1535e+05 2024-05-08 09:21:45,164 INFO [main.py:798]
{rank 0/64} MD step = 87900 step time: 00:00:00.407571 Performance: 27.935 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 09:21:51,765 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 87900 17580 109.14 -5317.4 11962 -17279 -17279 3.0745 1.6836 1.4347 1.1547e+05 2024-05-08 09:22:31,436 INFO [main.py:798]
{rank 0/64} MD step = 88000 step time: 00:00:00.400801 Performance: 27.943 ns/day 0.859 hours/ns 1.617 steps/s 2024-05-08 09:22:39,800 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 108.96 -5439.9 11942 -17382 -17382 3.0785 1.6899 1.438 1.156e+05 2024-05-08 09:23:17,134 INFO [main.py:798]
{rank 0/64} MD step = 88100 step time: 00:00:00.406813 Performance: 27.952 ns/day 0.859 hours/ns 1.618 steps/s 2024-05-08 09:23:23,767 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 109.03 -5317.7 11950 -17268 -17268 3.0823 1.6939 1.4381 1.1574e+05 2024-05-08 09:23:58,545 INFO [main.py:798]
{rank 0/64} MD step = 88200 step time: 00:00:00.323408 Performance: 27.962 ns/day 0.858 hours/ns 1.618 steps/s 2024-05-08 09:24:06,401 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 109.73 -5351 12026 -17377 -17377 3.0836 1.6981 1.4373 1.1585e+05 2024-05-08 09:24:41,710 INFO [main.py:798]
{rank 0/64} MD step = 88300 step time: 00:00:00.356737 Performance: 27.972 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 09:24:48,381 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 108.78 -5387.7 11922 -17310 -17310 3.0856 1.7035 1.4384 1.1601e+05 2024-05-08 09:25:26,262 INFO [main.py:798]
{rank 0/64} MD step = 88400 step time: 00:00:00.360611 Performance: 27.980 ns/day 0.858 hours/ns 1.619 steps/s 2024-05-08 09:25:33,565 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 109.17 -5524.6 11965 -17490 -17490 3.0898 1.7062 1.4404 1.1612e+05 2024-05-08 09:26:11,630 INFO [main.py:798]
{rank 0/64} MD step = 88500 step time: 00:00:00.358525 Performance: 27.989 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 09:26:18,373 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 109.18 -5387.1 11967 -17354 -17354 3.0931 1.7118 1.4421 1.1626e+05 2024-05-08 09:26:56,769 INFO [main.py:798]
{rank 0/64} MD step = 88600 step time: 00:00:00.384040 Performance: 27.997 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 09:27:20,040 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 110.37 -5242.3 12097 -17339 -17339 3.0961 1.7167 1.4436 1.1641e+05 2024-05-08 09:27:54,848 INFO [main.py:798]
{rank 0/64} MD step = 88700 step time: 00:00:00.339535 Performance: 27.999 ns/day 0.857 hours/ns 1.620 steps/s 2024-05-08 09:28:04,756 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88700 17740 109.94 -5138.6 12049 -17188 -17188 3.1009 1.7207 1.4433 1.1654e+05 2024-05-08 09:28:40,599 INFO [main.py:798]
{rank 0/64} MD step = 88800 step time: 00:00:00.361271 Performance: 28.007 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 09:28:45,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 17760 110.05 -5106.1 12062 -17168 -17168 3.1041 1.7253 1.4438 1.1664e+05 2024-05-08 09:29:21,698 INFO [main.py:798]
{rank 0/64} MD step = 88900 step time: 00:00:00.339384 Performance: 28.018 ns/day 0.857 hours/ns 1.621 steps/s 2024-05-08 09:29:27,940 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 17780 110.95 -4955.7 12160 -17116 -17116 3.1092 1.7281 1.4443 1.1677e+05 2024-05-08 09:30:05,337 INFO [main.py:798]
{rank 0/64} MD step = 89000 step time: 00:00:00.394437 Performance: 28.027 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 09:30:12,332 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 109.98 -5141.2 12054 -17195 -17195 3.1116 1.7309 1.4463 1.1686e+05 2024-05-08 09:30:49,617 INFO [main.py:798]
{rank 0/64} MD step = 89100 step time: 00:00:00.347407 Performance: 28.036 ns/day 0.856 hours/ns 1.622 steps/s 2024-05-08 09:30:57,616 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 109.7 -4975.8 12023 -16999 -16999 3.115 1.7344 1.4482 1.1697e+05 2024-05-08 09:31:40,928 INFO [main.py:798]
{rank 0/64} MD step = 89200 step time: 00:00:00.347347 Performance: 28.041 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 09:31:48,085 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 110.63 -4926 12126 -17052 -17052 3.118 1.7381 1.4506 1.1716e+05 2024-05-08 09:32:23,455 INFO [main.py:798]
{rank 0/64} MD step = 89300 step time: 00:00:00.364043 Performance: 28.051 ns/day 0.856 hours/ns 1.623 steps/s 2024-05-08 09:32:29,005 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 110.6 -5008.1 12122 -17130 -17130 3.1214 1.7408 1.4513 1.1724e+05 2024-05-08 09:33:07,985 INFO [main.py:798]
{rank 0/64} MD step = 89400 step time: 00:00:00.343862 Performance: 28.060 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 09:33:16,664 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 111.88 -5001.8 12262 -17264 -17264 3.1252 1.7451 1.4522 1.1738e+05 2024-05-08 09:33:55,024 INFO [main.py:798]
{rank 0/64} MD step = 89500 step time: 00:00:00.401190 Performance: 28.067 ns/day 0.855 hours/ns 1.624 steps/s 2024-05-08 09:34:09,001 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 109.85 -5128.6 12040 -17169 -17169 3.1281 1.7498 1.453 1.1746e+05 2024-05-08 09:34:45,087 INFO [main.py:798]
{rank 0/64} MD step = 89600 step time: 00:00:00.339049 Performance: 28.073 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 09:34:50,479 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 110.1 -4991.2 12067 -17058 -17058 3.131 1.7525 1.4539 1.1763e+05 2024-05-08 09:35:29,671 INFO [main.py:798]
{rank 0/64} MD step = 89700 step time: 00:00:00.401437 Performance: 28.082 ns/day 0.855 hours/ns 1.625 steps/s 2024-05-08 09:35:36,347 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 109.26 -4963.7 11975 -16939 -16939 3.1353 1.7585 1.4539 1.1777e+05 2024-05-08 09:36:13,050 INFO [main.py:798]
{rank 0/64} MD step = 89800 step time: 00:00:00.392002 Performance: 28.091 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 09:36:18,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 17960 109.8 -5052.5 12034 -17087 -17087 3.1392 1.7633 1.4548 1.1781e+05 2024-05-08 09:36:56,772 INFO [main.py:798]
{rank 0/64} MD step = 89900 step time: 00:00:00.374090 Performance: 28.100 ns/day 0.854 hours/ns 1.626 steps/s 2024-05-08 09:37:03,278 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 110.65 -4848.5 12128 -16976 -16976 3.1417 1.7693 1.4547 1.1793e+05 2024-05-08 09:37:41,250 INFO [main.py:798]
{rank 0/64} MD step = 90000 step time: 00:00:00.408247 Performance: 28.108 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 09:37:47,028 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 108.26 -5148.2 11866 -17014 -17014 3.1435 1.7725 1.456 1.1804e+05 2024-05-08 09:38:24,792 INFO [main.py:798]
{rank 0/64} MD step = 90100 step time: 00:00:00.390058 Performance: 28.118 ns/day 0.854 hours/ns 1.627 steps/s 2024-05-08 09:38:30,861 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 18020 109.65 -5373.4 12017 -17391 -17391 3.1473 1.7763 1.457 1.1815e+05 2024-05-08 09:39:09,270 INFO [main.py:798]
{rank 0/64} MD step = 90200 step time: 00:00:00.375724 Performance: 28.126 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 09:39:14,846 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 109.56 -5149 12008 -17157 -17157 3.151 1.7812 1.4595 1.1829e+05 2024-05-08 09:39:54,425 INFO [main.py:798]
{rank 0/64} MD step = 90300 step time: 00:00:00.336656 Performance: 28.134 ns/day 0.853 hours/ns 1.628 steps/s 2024-05-08 09:40:00,612 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 110.36 -5149.7 12095 -17245 -17245 3.1551 1.7878 1.4604 1.1841e+05 2024-05-08 09:40:36,028 INFO [main.py:798]
{rank 0/64} MD step = 90400 step time: 00:00:00.354656 Performance: 28.144 ns/day 0.853 hours/ns 1.629 steps/s 2024-05-08 09:40:41,673 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 111.39 -5026 12208 -17234 -17234 3.1578 1.7922 1.4624 1.1854e+05 2024-05-08 09:41:21,345 INFO [main.py:798]
{rank 0/64} MD step = 90500 step time: 00:00:00.355934 Performance: 28.153 ns/day 0.852 hours/ns 1.629 steps/s 2024-05-08 09:41:28,179 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 110.88 -5001.8 12153 -17154 -17154 3.1601 1.7952 1.4649 1.1868e+05 2024-05-08 09:42:02,581 INFO [main.py:798]
{rank 0/64} MD step = 90600 step time: 00:00:00.345107 Performance: 28.163 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 09:42:09,808 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 108.76 -4930.8 11920 -16851 -16851 3.1628 1.801 1.4649 1.1883e+05 2024-05-08 09:42:46,467 INFO [main.py:798]
{rank 0/64} MD step = 90700 step time: 00:00:00.405754 Performance: 28.172 ns/day 0.852 hours/ns 1.630 steps/s 2024-05-08 09:42:50,831 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 110.86 -5124.6 12151 -17275 -17275 3.1661 1.8021 1.4656 1.189e+05 2024-05-08 09:43:28,848 INFO [main.py:798]
{rank 0/64} MD step = 90800 step time: 00:00:00.359917 Performance: 28.181 ns/day 0.852 hours/ns 1.631 steps/s 2024-05-08 09:43:35,004 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 110.44 -5014.7 12104 -17119 -17119 3.1684 1.8062 1.4651 1.1901e+05 2024-05-08 09:44:11,600 INFO [main.py:798]
{rank 0/64} MD step = 90900 step time: 00:00:00.386646 Performance: 28.191 ns/day 0.851 hours/ns 1.631 steps/s 2024-05-08 09:44:18,462 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 110.1 -4857.7 12067 -16925 -16925 3.1703 1.8091 1.4674 1.1916e+05 2024-05-08 09:44:54,299 INFO [main.py:798]
{rank 0/64} MD step = 91000 step time: 00:00:00.355802 Performance: 28.200 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 09:45:00,442 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 109.21 -4926.8 11969 -16896 -16896 3.1723 1.8131 1.4682 1.1931e+05 2024-05-08 09:45:37,223 INFO [main.py:798]
{rank 0/64} MD step = 91100 step time: 00:00:00.383210 Performance: 28.209 ns/day 0.851 hours/ns 1.632 steps/s 2024-05-08 09:45:43,806 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 109.5 -5189.2 12001 -17190 -17190 3.1767 1.8162 1.4691 1.1941e+05 2024-05-08 09:46:20,030 INFO [main.py:798]
{rank 0/64} MD step = 91200 step time: 00:00:00.349920 Performance: 28.219 ns/day 0.851 hours/ns 1.633 steps/s 2024-05-08 09:46:27,528 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 109.6 -4995 12012 -17007 -17007 3.1794 1.818 1.4685 1.1951e+05 2024-05-08 09:47:02,251 INFO [main.py:798]
{rank 0/64} MD step = 91300 step time: 00:00:00.352152 Performance: 28.228 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 09:47:07,683 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 108.77 -5310.9 11921 -17232 -17232 3.182 1.821 1.4688 1.1961e+05 2024-05-08 09:47:47,941 INFO [main.py:798]
{rank 0/64} MD step = 91400 step time: 00:00:00.395407 Performance: 28.236 ns/day 0.850 hours/ns 1.634 steps/s 2024-05-08 09:47:54,356 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 110.77 -4962.2 12140 -17103 -17103 3.1841 1.8244 1.4701 1.1978e+05 2024-05-08 09:48:30,541 INFO [main.py:798]
{rank 0/64} MD step = 91500 step time: 00:00:00.382822 Performance: 28.245 ns/day 0.850 hours/ns 1.635 steps/s 2024-05-08 09:48:36,275 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 111.28 -4908.5 12197 -17105 -17105 3.1863 1.8281 1.4704 1.1989e+05 2024-05-08 09:49:15,572 INFO [main.py:798]
{rank 0/64} MD step = 91600 step time: 00:00:00.373605 Performance: 28.254 ns/day 0.849 hours/ns 1.635 steps/s 2024-05-08 09:49:21,799 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 110.64 -5038.7 12126 -17165 -17165 3.1874 1.8344 1.4722 1.1999e+05 2024-05-08 09:49:56,883 INFO [main.py:798]
{rank 0/64} MD step = 91700 step time: 00:00:00.339862 Performance: 28.264 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 09:50:04,300 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 110.23 -4991.4 12081 -17073 -17073 3.1908 1.8387 1.4735 1.201e+05 2024-05-08 09:50:39,566 INFO [main.py:798]
{rank 0/64} MD step = 91800 step time: 00:00:00.368873 Performance: 28.273 ns/day 0.849 hours/ns 1.636 steps/s 2024-05-08 09:50:48,281 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 109.6 -4930 12012 -16942 -16942 3.1952 1.8439 1.4748 1.2023e+05 2024-05-08 09:51:25,425 INFO [main.py:798]
{rank 0/64} MD step = 91900 step time: 00:00:00.362855 Performance: 28.281 ns/day 0.849 hours/ns 1.637 steps/s 2024-05-08 09:51:33,459 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 110.17 -4988.2 12075 -17063 -17063 3.1986 1.8493 1.4753 1.2031e+05 2024-05-08 09:52:09,120 INFO [main.py:798]
{rank 0/64} MD step = 92000 step time: 00:00:00.361864 Performance: 28.289 ns/day 0.848 hours/ns 1.637 steps/s 2024-05-08 09:52:15,699 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 110.66 -4909.7 12128 -17038 -17038 3.2025 1.8541 1.4766 1.2045e+05 2024-05-08 09:52:50,893 INFO [main.py:798]
{rank 0/64} MD step = 92100 step time: 00:00:00.354152 Performance: 28.299 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 09:52:59,399 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 92100 18420 111.63 -4776.5 12235 -17011 -17011 3.2027 1.8606 1.479 1.2056e+05 2024-05-08 09:53:35,114 INFO [main.py:798]
{rank 0/64} MD step = 92200 step time: 00:00:00.381315 Performance: 28.308 ns/day 0.848 hours/ns 1.638 steps/s 2024-05-08 09:53:42,154 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 110.38 -5026.2 12098 -17124 -17124 3.2043 1.8654 1.48 1.207e+05 2024-05-08 09:54:19,680 INFO [main.py:798]
{rank 0/64} MD step = 92300 step time: 00:00:00.349515 Performance: 28.316 ns/day 0.848 hours/ns 1.639 steps/s 2024-05-08 09:54:27,550 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 112.3 -4962.5 12308 -17271 -17271 3.2053 1.8693 1.4822 1.2078e+05 2024-05-08 09:55:03,296 INFO [main.py:798]
{rank 0/64} MD step = 92400 step time: 00:00:00.353699 Performance: 28.325 ns/day 0.847 hours/ns 1.639 steps/s 2024-05-08 09:55:10,593 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 109.06 -5079.4 11953 -17032 -17032 3.2086 1.8719 1.4827 1.2091e+05 2024-05-08 09:55:45,789 INFO [main.py:798]
{rank 0/64} MD step = 92500 step time: 00:00:00.373392 Performance: 28.334 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 09:55:52,326 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 110.09 -5074.4 12066 -17141 -17141 3.2099 1.8771 1.4832 1.2102e+05 2024-05-08 09:56:29,338 INFO [main.py:798]
{rank 0/64} MD step = 92600 step time: 00:00:00.360724 Performance: 28.343 ns/day 0.847 hours/ns 1.640 steps/s 2024-05-08 09:56:36,158 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 110.29 -5128.9 12088 -17217 -17217 3.211 1.882 1.4836 1.2112e+05 2024-05-08 09:57:11,789 INFO [main.py:798]
{rank 0/64} MD step = 92700 step time: 00:00:00.442352 Performance: 28.352 ns/day 0.847 hours/ns 1.641 steps/s 2024-05-08 09:57:18,645 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 110.91 -4976.3 12156 -17132 -17132 3.2138 1.8849 1.4842 1.2127e+05 2024-05-08 09:57:58,180 INFO [main.py:798]
{rank 0/64} MD step = 92800 step time: 00:00:00.359426 Performance: 28.359 ns/day 0.846 hours/ns 1.641 steps/s 2024-05-08 09:58:03,926 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 110.73 -4941.4 12136 -17078 -17078 3.2155 1.8905 1.4851 1.2137e+05 2024-05-08 09:58:41,137 INFO [main.py:798]
{rank 0/64} MD step = 92900 step time: 00:00:00.392432 Performance: 28.368 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 09:58:50,278 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 110.19 -5103.6 12077 -17181 -17181 3.218 1.8946 1.4868 1.215e+05 2024-05-08 09:59:25,411 INFO [main.py:798]
{rank 0/64} MD step = 93000 step time: 00:00:00.373472 Performance: 28.377 ns/day 0.846 hours/ns 1.642 steps/s 2024-05-08 09:59:30,788 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 109.87 -5115.1 12042 -17157 -17157 3.2194 1.8997 1.4882 1.2161e+05 2024-05-08 10:00:09,568 INFO [main.py:798]
{rank 0/64} MD step = 93100 step time: 00:00:00.377183 Performance: 28.385 ns/day 0.846 hours/ns 1.643 steps/s 2024-05-08 10:00:16,870 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 110.21 -5014.4 12079 -17094 -17094 3.2206 1.9064 1.4902 1.2173e+05 2024-05-08 10:00:52,507 INFO [main.py:798]
{rank 0/64} MD step = 93200 step time: 00:00:00.393207 Performance: 28.394 ns/day 0.845 hours/ns 1.643 steps/s 2024-05-08 10:00:59,346 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 110.93 -5188 12158 -17346 -17346 3.2232 1.9104 1.4903 1.2182e+05 2024-05-08 10:01:36,572 INFO [main.py:798]
{rank 0/64} MD step = 93300 step time: 00:00:00.403949 Performance: 28.402 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 10:01:43,348 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 109.62 -5528.1 12015 -17543 -17543 3.2241 1.9148 1.4912 1.219e+05 2024-05-08 10:02:19,803 INFO [main.py:798]
{rank 0/64} MD step = 93400 step time: 00:00:00.379847 Performance: 28.411 ns/day 0.845 hours/ns 1.644 steps/s 2024-05-08 10:02:27,439 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 110.24 -5455.5 12082 -17538 -17538 3.2249 1.9185 1.4933 1.2201e+05 2024-05-08 10:03:02,600 INFO [main.py:798]
{rank 0/64} MD step = 93500 step time: 00:00:00.368936 Performance: 28.420 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 10:03:08,747 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 108.65 -5562.7 11908 -17471 -17471 3.2273 1.9241 1.4916 1.2211e+05 2024-05-08 10:03:43,872 INFO [main.py:798]
{rank 0/64} MD step = 93600 step time: 00:00:00.380071 Performance: 28.430 ns/day 0.844 hours/ns 1.645 steps/s 2024-05-08 10:03:48,434 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 110.81 -5246.3 12145 -17391 -17391 3.2298 1.9268 1.4919 1.2222e+05 2024-05-08 10:04:23,853 INFO [main.py:798]
{rank 0/64} MD step = 93700 step time: 00:00:00.337752 Performance: 28.440 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 10:04:30,976 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 109.73 -5292.1 12026 -17319 -17319 3.2322 1.9306 1.4932 1.2234e+05 2024-05-08 10:05:06,609 INFO [main.py:798]
{rank 0/64} MD step = 93800 step time: 00:00:00.331566 Performance: 28.449 ns/day 0.844 hours/ns 1.646 steps/s 2024-05-08 10:05:13,909 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 111.07 -4963.6 12174 -17137 -17137 3.2323 1.9353 1.4938 1.2246e+05 2024-05-08 10:05:50,099 INFO [main.py:798]
{rank 0/64} MD step = 93900 step time: 00:00:00.376485 Performance: 28.458 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 10:06:01,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 18780 109.17 -5490.1 11965 -17455 -17455 3.235 1.9382 1.4969 1.2255e+05 2024-05-08 10:06:38,508 INFO [main.py:798]
{rank 0/64} MD step = 94000 step time: 00:00:00.369784 Performance: 28.464 ns/day 0.843 hours/ns 1.647 steps/s 2024-05-08 10:06:47,169 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 109.88 -5065.7 12043 -17109 -17109 3.236 1.9414 1.4997 1.2276e+05 2024-05-08 10:07:22,999 INFO [main.py:798]
{rank 0/64} MD step = 94100 step time: 00:00:00.352119 Performance: 28.472 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 10:07:28,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 18820 110.76 -5204.9 12139 -17344 -17344 3.2382 1.9453 1.5001 1.2281e+05 2024-05-08 10:08:07,093 INFO [main.py:798]
{rank 0/64} MD step = 94200 step time: 00:00:00.355270 Performance: 28.480 ns/day 0.843 hours/ns 1.648 steps/s 2024-05-08 10:08:12,545 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 109.34 -5286.9 11983 -17270 -17270 3.2398 1.9487 1.5013 1.2292e+05 2024-05-08 10:08:50,562 INFO [main.py:798]
{rank 0/64} MD step = 94300 step time: 00:00:00.402685 Performance: 28.489 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 10:08:56,037 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 109.25 -5193.4 11974 -17167 -17167 3.2418 1.9535 1.5018 1.231e+05 2024-05-08 10:09:33,608 INFO [main.py:798]
{rank 0/64} MD step = 94400 step time: 00:00:00.372091 Performance: 28.498 ns/day 0.842 hours/ns 1.649 steps/s 2024-05-08 10:09:41,005 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 110.98 -4981.8 12164 -17145 -17145 3.2425 1.9573 1.5037 1.232e+05 2024-05-08 10:10:18,409 INFO [main.py:798]
{rank 0/64} MD step = 94500 step time: 00:00:00.351317 Performance: 28.506 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 10:10:24,530 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 107.9 -5270.9 11826 -17097 -17097 3.2436 1.9635 1.5047 1.2336e+05 2024-05-08 10:11:00,350 INFO [main.py:798]
{rank 0/64} MD step = 94600 step time: 00:00:00.354604 Performance: 28.515 ns/day 0.842 hours/ns 1.650 steps/s 2024-05-08 10:11:07,354 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94600 18920 108.77 -5073.9 11921 -16995 -16995 3.2458 1.9661 1.5076 1.2347e+05 2024-05-08 10:11:45,640 INFO [main.py:798]
{rank 0/64} MD step = 94700 step time: 00:00:00.369438 Performance: 28.522 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 10:11:52,194 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 109.88 -5216.4 12043 -17259 -17259 3.2481 1.9717 1.5094 1.236e+05 2024-05-08 10:12:27,308 INFO [main.py:798]
{rank 0/64} MD step = 94800 step time: 00:00:00.350527 Performance: 28.532 ns/day 0.841 hours/ns 1.651 steps/s 2024-05-08 10:12:32,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 18960 112.48 -4544.7 12328 -16872 -16872 3.2516 1.9764 1.5102 1.2373e+05 2024-05-08 10:13:11,015 INFO [main.py:798]
{rank 0/64} MD step = 94900 step time: 00:00:00.371990 Performance: 28.540 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 10:13:16,574 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 110.73 -5040.5 12136 -17177 -17177 3.2541 1.9798 1.5109 1.2382e+05 2024-05-08 10:13:53,795 INFO [main.py:798]
{rank 0/64} MD step = 95000 step time: 00:00:00.368578 Performance: 28.549 ns/day 0.841 hours/ns 1.652 steps/s 2024-05-08 10:14:02,136 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 109.22 -5198.1 11971 -17169 -17169 3.2557 1.9844 1.5097 1.2396e+05 2024-05-08 10:14:40,057 INFO [main.py:798]
{rank 0/64} MD step = 95100 step time: 00:00:00.382492 Performance: 28.556 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 10:14:47,187 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 109.85 -5156.5 12039 -17196 -17196 3.2586 1.9893 1.511 1.2409e+05 2024-05-08 10:15:21,736 INFO [main.py:798]
{rank 0/64} MD step = 95200 step time: 00:00:00.361121 Performance: 28.565 ns/day 0.840 hours/ns 1.653 steps/s 2024-05-08 10:15:28,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 19040 110.41 -4949 12102 -17051 -17051 3.2614 1.993 1.5099 1.2423e+05 2024-05-08 10:16:06,771 INFO [main.py:798]
{rank 0/64} MD step = 95300 step time: 00:00:00.369677 Performance: 28.573 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 10:16:14,134 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 109.53 -5342 12005 -17347 -17347 3.2628 1.9972 1.5117 1.243e+05 2024-05-08 10:16:48,870 INFO [main.py:798]
{rank 0/64} MD step = 95400 step time: 00:00:00.336974 Performance: 28.582 ns/day 0.840 hours/ns 1.654 steps/s 2024-05-08 10:16:56,527 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 110.2 -5098.8 12078 -17177 -17177 3.264 2.0018 1.513 1.2444e+05 2024-05-08 10:17:31,321 INFO [main.py:798]
{rank 0/64} MD step = 95500 step time: 00:00:00.362362 Performance: 28.591 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 10:17:38,561 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 112.89 -4624.9 12373 -16998 -16998 3.2669 2.0058 1.5147 1.2454e+05 2024-05-08 10:18:15,849 INFO [main.py:798]
{rank 0/64} MD step = 95600 step time: 00:00:00.347074 Performance: 28.599 ns/day 0.839 hours/ns 1.655 steps/s 2024-05-08 10:18:21,348 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 111.62 -4967.4 12233 -17201 -17201 3.2685 2.0102 1.5168 1.2462e+05 2024-05-08 10:18:57,526 INFO [main.py:798]
{rank 0/64} MD step = 95700 step time: 00:00:00.346244 Performance: 28.608 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 10:19:04,027 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 109.94 -4978.7 12049 -17028 -17028 3.2696 2.0163 1.5178 1.2478e+05 2024-05-08 10:19:38,176 INFO [main.py:798]
{rank 0/64} MD step = 95800 step time: 00:00:00.380600 Performance: 28.618 ns/day 0.839 hours/ns 1.656 steps/s 2024-05-08 10:19:43,817 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 109.34 -5111.8 11983 -17095 -17095 3.2718 2.0205 1.5192 1.2489e+05 2024-05-08 10:20:22,891 INFO [main.py:798]
{rank 0/64} MD step = 95900 step time: 00:00:00.338604 Performance: 28.626 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 10:20:29,699 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 108.92 -5337.4 11938 -17276 -17276 3.2737 2.0245 1.5206 1.2501e+05 2024-05-08 10:21:04,411 INFO [main.py:798]
{rank 0/64} MD step = 96000 step time: 00:00:00.341247 Performance: 28.635 ns/day 0.838 hours/ns 1.657 steps/s 2024-05-08 10:21:10,562 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 110.41 -4995.9 12101 -17097 -17097 3.2763 2.029 1.522 1.2511e+05 2024-05-08 10:21:46,030 INFO [main.py:798]
{rank 0/64} MD step = 96100 step time: 00:00:00.329904 Performance: 28.644 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 10:21:53,475 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 109.4 -5225.9 11990 -17216 -17216 3.2785 2.036 1.5218 1.2525e+05 2024-05-08 10:22:31,203 INFO [main.py:798]
{rank 0/64} MD step = 96200 step time: 00:00:00.377596 Performance: 28.652 ns/day 0.838 hours/ns 1.658 steps/s 2024-05-08 10:22:38,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 19240 109.36 -5352.2 11986 -17338 -17338 3.2822 2.0414 1.5235 1.2534e+05 2024-05-08 10:23:12,901 INFO [main.py:798]
{rank 0/64} MD step = 96300 step time: 00:00:00.368381 Performance: 28.661 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 10:23:20,718 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 111.54 -5226.8 12225 -17452 -17452 3.2866 2.0458 1.5249 1.2545e+05 2024-05-08 10:23:57,800 INFO [main.py:798]
{rank 0/64} MD step = 96400 step time: 00:00:00.389089 Performance: 28.669 ns/day 0.837 hours/ns 1.659 steps/s 2024-05-08 10:24:04,348 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 110.84 -5017.4 12148 -17166 -17166 3.2906 2.0497 1.5258 1.2561e+05 2024-05-08 10:24:39,695 INFO [main.py:798]
{rank 0/64} MD step = 96500 step time: 00:00:00.363881 Performance: 28.678 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 10:24:45,004 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 108.63 -5458.9 11906 -17365 -17365 3.2927 2.052 1.5261 1.2572e+05 2024-05-08 10:25:23,994 INFO [main.py:798]
{rank 0/64} MD step = 96600 step time: 00:00:00.361940 Performance: 28.686 ns/day 0.837 hours/ns 1.660 steps/s 2024-05-08 10:25:31,514 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 111.05 -5168.4 12171 -17340 -17340 3.2948 2.0561 1.5268 1.2581e+05 2024-05-08 10:26:06,470 INFO [main.py:798]
{rank 0/64} MD step = 96700 step time: 00:00:00.342195 Performance: 28.694 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 10:26:12,567 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 109.11 -5335.3 11959 -17294 -17294 3.2971 2.06 1.5292 1.2595e+05 2024-05-08 10:26:48,703 INFO [main.py:798]
{rank 0/64} MD step = 96800 step time: 00:00:00.351073 Performance: 28.703 ns/day 0.836 hours/ns 1.661 steps/s 2024-05-08 10:26:55,631 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 110.64 -5128.1 12126 -17255 -17255 3.3001 2.0623 1.5311 1.2607e+05 2024-05-08 10:27:33,078 INFO [main.py:798]
{rank 0/64} MD step = 96900 step time: 00:00:00.408672 Performance: 28.711 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 10:27:40,361 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 109.97 -5214.6 12053 -17268 -17268 3.3031 2.0662 1.532 1.2618e+05 2024-05-08 10:28:16,426 INFO [main.py:798]
{rank 0/64} MD step = 97000 step time: 00:00:00.371058 Performance: 28.719 ns/day 0.836 hours/ns 1.662 steps/s 2024-05-08 10:28:20,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 110.28 -5170.2 12087 -17257 -17257 3.3054 2.069 1.5329 1.2633e+05 2024-05-08 10:28:58,229 INFO [main.py:798]
{rank 0/64} MD step = 97100 step time: 00:00:00.334135 Performance: 28.728 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 10:29:04,828 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 19420 109.8 -5314.1 12035 -17349 -17349 3.3075 2.0727 1.5345 1.2641e+05 2024-05-08 10:29:39,322 INFO [main.py:798]
{rank 0/64} MD step = 97200 step time: 00:00:00.364227 Performance: 28.738 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 10:29:51,405 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 108.46 -5179.8 11887 -17067 -17067 3.3096 2.0767 1.5353 1.2652e+05 2024-05-08 10:30:27,784 INFO [main.py:798]
{rank 0/64} MD step = 97300 step time: 00:00:00.323327 Performance: 28.743 ns/day 0.835 hours/ns 1.663 steps/s 2024-05-08 10:30:32,969 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 108.17 -5292.3 11855 -17148 -17148 3.3132 2.0812 1.538 1.2663e+05 2024-05-08 10:31:09,533 INFO [main.py:798]
{rank 0/64} MD step = 97400 step time: 00:00:00.387713 Performance: 28.752 ns/day 0.835 hours/ns 1.664 steps/s 2024-05-08 10:31:15,689 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 109.31 -5226.3 11981 -17207 -17207 3.3165 2.0859 1.5394 1.2673e+05 2024-05-08 10:31:52,028 INFO [main.py:798]
{rank 0/64} MD step = 97500 step time: 00:00:00.353872 Performance: 28.761 ns/day 0.834 hours/ns 1.664 steps/s 2024-05-08 10:31:57,734 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 108.98 -5341.7 11945 -17287 -17287 3.3183 2.0903 1.5391 1.2684e+05 2024-05-08 10:32:33,731 INFO [main.py:798]
{rank 0/64} MD step = 97600 step time: 00:00:00.410154 Performance: 28.770 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 10:32:41,030 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 108.12 -5096.7 11850 -16947 -16947 3.3187 2.0938 1.5407 1.2703e+05 2024-05-08 10:33:19,816 INFO [main.py:798]
{rank 0/64} MD step = 97700 step time: 00:00:00.363680 Performance: 28.777 ns/day 0.834 hours/ns 1.665 steps/s 2024-05-08 10:33:26,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 19540 109.09 -5114.6 11957 -17071 -17071 3.3219 2.0989 1.5428 1.2714e+05 2024-05-08 10:34:03,674 INFO [main.py:798]
{rank 0/64} MD step = 97800 step time: 00:00:00.386994 Performance: 28.785 ns/day 0.834 hours/ns 1.666 steps/s 2024-05-08 10:34:11,630 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 108.87 -5265.9 11933 -17199 -17199 3.3236 2.1048 1.543 1.2726e+05 2024-05-08 10:34:47,896 INFO [main.py:798]
{rank 0/64} MD step = 97900 step time: 00:00:00.377092 Performance: 28.793 ns/day 0.834 hours/ns 1.666 steps/s 2024-05-08 10:34:55,507 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 109.99 -5315 12055 -17370 -17370 3.3266 2.1102 1.5443 1.2736e+05 2024-05-08 10:35:31,259 INFO [main.py:798]
{rank 0/64} MD step = 98000 step time: 00:00:00.369857 Performance: 28.801 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 10:35:37,770 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 109.42 -5188.1 11992 -17180 -17180 3.3275 2.1142 1.5445 1.2752e+05 2024-05-08 10:36:14,568 INFO [main.py:798]
{rank 0/64} MD step = 98100 step time: 00:00:00.338089 Performance: 28.809 ns/day 0.833 hours/ns 1.667 steps/s 2024-05-08 10:36:22,070 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 110.09 -5089.1 12066 -17155 -17155 3.3278 2.1185 1.5456 1.2766e+05 2024-05-08 10:36:56,590 INFO [main.py:798]
{rank 0/64} MD step = 98200 step time: 00:00:00.352034 Performance: 28.818 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 10:37:08,545 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 109.45 -5253.2 11996 -17249 -17249 3.3296 2.1241 1.546 1.2777e+05 2024-05-08 10:37:48,120 INFO [main.py:798]
{rank 0/64} MD step = 98300 step time: 00:00:00.362688 Performance: 28.822 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 10:37:56,794 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 110.59 -5092.2 12120 -17213 -17213 3.3324 2.1297 1.5464 1.279e+05 2024-05-08 10:38:34,215 INFO [main.py:798]
{rank 0/64} MD step = 98400 step time: 00:00:00.361879 Performance: 28.829 ns/day 0.833 hours/ns 1.668 steps/s 2024-05-08 10:38:41,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98400 19680 110.93 -5071.3 12158 -17230 -17230 3.3352 2.133 1.5485 1.2804e+05 2024-05-08 10:39:31,923 INFO [main.py:798]
{rank 0/64} MD step = 98500 step time: 00:00:00.381393 Performance: 28.830 ns/day 0.832 hours/ns 1.668 steps/s 2024-05-08 10:39:38,928 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 109.5 -5264.4 12001 -17266 -17266 3.3369 2.1387 1.5508 1.281e+05 2024-05-08 10:40:14,041 INFO [main.py:798]
{rank 0/64} MD step = 98600 step time: 00:00:00.374758 Performance: 28.838 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 10:40:20,518 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 110.13 -5061.9 12071 -17133 -17133 3.3392 2.1416 1.551 1.2821e+05 2024-05-08 10:40:58,505 INFO [main.py:798]
{rank 0/64} MD step = 98700 step time: 00:00:00.381933 Performance: 28.846 ns/day 0.832 hours/ns 1.669 steps/s 2024-05-08 10:41:04,962 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 109.39 -5189.7 11989 -17179 -17179 3.3414 2.145 1.5518 1.2835e+05 2024-05-08 10:41:41,718 INFO [main.py:798]
{rank 0/64} MD step = 98800 step time: 00:00:00.360748 Performance: 28.854 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 10:41:46,010 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 109.12 -5229 11959 -17188 -17188 3.3437 2.1501 1.5546 1.2847e+05 2024-05-08 10:42:27,629 INFO [main.py:798]
{rank 0/64} MD step = 98900 step time: 00:00:00.363936 Performance: 28.861 ns/day 0.832 hours/ns 1.670 steps/s 2024-05-08 10:42:36,404 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 110.16 -5194.4 12074 -17268 -17268 3.3459 2.155 1.5564 1.2854e+05 2024-05-08 10:43:13,888 INFO [main.py:798]
{rank 0/64} MD step = 99000 step time: 00:00:00.358358 Performance: 28.867 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 10:43:20,431 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 109.73 -5479 12027 -17506 -17506 3.3462 2.1596 1.558 1.2869e+05 2024-05-08 10:43:57,380 INFO [main.py:798]
{rank 0/64} MD step = 99100 step time: 00:00:00.405945 Performance: 28.875 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 10:44:04,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 19820 109.51 -5262.1 12002 -17264 -17264 3.3478 2.163 1.5583 1.2886e+05 2024-05-08 10:44:42,157 INFO [main.py:798]
{rank 0/64} MD step = 99200 step time: 00:00:00.389005 Performance: 28.883 ns/day 0.831 hours/ns 1.671 steps/s 2024-05-08 10:44:48,317 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 110.36 -5264.1 12096 -17360 -17360 3.3491 2.1659 1.5606 1.2899e+05 2024-05-08 10:45:29,078 INFO [main.py:798]
{rank 0/64} MD step = 99300 step time: 00:00:00.394802 Performance: 28.889 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 10:45:35,146 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 109.79 -5247.9 12033 -17281 -17281 3.3525 2.1692 1.5619 1.2915e+05 2024-05-08 10:46:12,769 INFO [main.py:798]
{rank 0/64} MD step = 99400 step time: 00:00:00.372498 Performance: 28.897 ns/day 0.831 hours/ns 1.672 steps/s 2024-05-08 10:46:18,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 99400 19880 111.64 -5148.4 12236 -17384 -17384 3.3536 2.173 1.5628 1.293e+05 2024-05-08 10:46:57,093 INFO [main.py:798]
{rank 0/64} MD step = 99500 step time: 00:00:00.375089 Performance: 28.904 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 10:47:03,480 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 110.26 -5284.1 12084 -17368 -17368 3.3541 2.1769 1.5641 1.2939e+05 2024-05-08 10:47:41,880 INFO [main.py:798]
{rank 0/64} MD step = 99600 step time: 00:00:00.370533 Performance: 28.912 ns/day 0.830 hours/ns 1.673 steps/s 2024-05-08 10:47:48,251 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 110.2 -5307.2 12078 -17386 -17386 3.3555 2.1808 1.5657 1.2955e+05 2024-05-08 10:48:25,643 INFO [main.py:798]
{rank 0/64} MD step = 99700 step time: 00:00:00.355816 Performance: 28.919 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 10:48:30,418 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 111.28 -5087.4 12197 -17284 -17284 3.3561 2.1843 1.5673 1.2967e+05 2024-05-08 10:49:10,546 INFO [main.py:798]
{rank 0/64} MD step = 99800 step time: 00:00:00.381490 Performance: 28.927 ns/day 0.830 hours/ns 1.674 steps/s 2024-05-08 10:49:16,802 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 111.75 -5088 12248 -17336 -17336 3.3593 2.1885 1.5691 1.2981e+05 2024-05-08 10:49:55,355 INFO [main.py:798]
{rank 0/64} MD step = 99900 step time: 00:00:00.388365 Performance: 28.934 ns/day 0.829 hours/ns 1.674 steps/s 2024-05-08 10:50:01,838 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 108.61 -5299 11904 -17203 -17203 3.3612 2.1922 1.5697 1.2994e+05 2024-05-08 10:50:40,007 INFO [main.py:798]
{rank 0/64} MD step = 100000 step time: 00:00:00.389180 Performance: 28.941 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 10:50:46,366 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 110.11 -5193.5 12068 -17261 -17261 3.3625 2.1968 1.571 1.3005e+05 2024-05-08 10:51:23,385 INFO [main.py:798]
{rank 0/64} MD step = 100100 step time: 00:00:00.367180 Performance: 28.949 ns/day 0.829 hours/ns 1.675 steps/s 2024-05-08 10:51:30,033 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 109.36 -5462.6 11986 -17448 -17448 3.3647 2.2012 1.5734 1.3014e+05 2024-05-08 10:52:07,592 INFO [main.py:798]
{rank 0/64} MD step = 100200 step time: 00:00:00.383522 Performance: 28.957 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 10:52:16,756 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 110.45 -5088.6 12106 -17194 -17194 3.3665 2.2054 1.5736 1.3028e+05 2024-05-08 10:52:52,682 INFO [main.py:798]
{rank 0/64} MD step = 100300 step time: 00:00:00.357018 Performance: 28.964 ns/day 0.829 hours/ns 1.676 steps/s 2024-05-08 10:52:58,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 100300 20060 109.72 -5293.6 12026 -17319 -17319 3.3694 2.21 1.5746 1.3041e+05 2024-05-08 10:53:35,444 INFO [main.py:798]
{rank 0/64} MD step = 100400 step time: 00:00:00.377797 Performance: 28.972 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 10:53:44,055 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 111.8 -5074.4 12253 -17328 -17328 3.3728 2.216 1.577 1.3049e+05 2024-05-08 10:54:21,929 INFO [main.py:798]
{rank 0/64} MD step = 100500 step time: 00:00:00.375771 Performance: 28.978 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 10:54:29,249 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 110.77 -5284.3 12141 -17425 -17425 3.3745 2.2211 1.5778 1.3062e+05 2024-05-08 10:55:07,263 INFO [main.py:798]
{rank 0/64} MD step = 100600 step time: 00:00:00.367177 Performance: 28.985 ns/day 0.828 hours/ns 1.677 steps/s 2024-05-08 10:55:12,858 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 110.82 -4958.5 12146 -17104 -17104 3.3769 2.2257 1.5788 1.3076e+05 2024-05-08 10:55:49,834 INFO [main.py:798]
{rank 0/64} MD step = 100700 step time: 00:00:00.415050 Performance: 28.993 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 10:55:57,237 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 110.62 -5330.6 12124 -17455 -17455 3.3801 2.2315 1.5817 1.3084e+05 2024-05-08 10:56:34,698 INFO [main.py:798]
{rank 0/64} MD step = 100800 step time: 00:00:00.371428 Performance: 29.000 ns/day 0.828 hours/ns 1.678 steps/s 2024-05-08 10:56:40,441 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 110.74 -5247.3 12137 -17384 -17384 3.3817 2.2357 1.5835 1.31e+05 2024-05-08 10:57:18,943 INFO [main.py:798]
{rank 0/64} MD step = 100900 step time: 00:00:00.393442 Performance: 29.008 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 10:57:24,491 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 108.15 -5624.1 11853 -17477 -17477 3.3812 2.2412 1.5839 1.311e+05 2024-05-08 10:58:01,704 INFO [main.py:798]
{rank 0/64} MD step = 101000 step time: 00:00:00.402290 Performance: 29.016 ns/day 0.827 hours/ns 1.679 steps/s 2024-05-08 10:58:07,669 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 109.1 -5310.1 11957 -17267 -17267 3.38 2.2459 1.5841 1.3121e+05 2024-05-08 10:58:44,423 INFO [main.py:798]
{rank 0/64} MD step = 101100 step time: 00:00:00.366612 Performance: 29.024 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 10:58:50,447 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 109.47 -5467.3 11998 -17466 -17466 3.3815 2.2503 1.5847 1.3133e+05 2024-05-08 10:59:27,778 INFO [main.py:798]
{rank 0/64} MD step = 101200 step time: 00:00:00.374719 Performance: 29.032 ns/day 0.827 hours/ns 1.680 steps/s 2024-05-08 10:59:33,837 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 109.93 -5310.4 12048 -17358 -17358 3.3821 2.2545 1.5863 1.3147e+05 2024-05-08 11:00:11,200 INFO [main.py:798]
{rank 0/64} MD step = 101300 step time: 00:00:00.364354 Performance: 29.040 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 11:00:20,499 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 107.7 -5544.4 11804 -17348 -17348 3.3818 2.2595 1.5892 1.3157e+05 2024-05-08 11:00:58,535 INFO [main.py:798]
{rank 0/64} MD step = 101400 step time: 00:00:00.359945 Performance: 29.045 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 11:01:05,247 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 101400 20280 109.45 -5105.9 11995 -17101 -17101 3.3821 2.2642 1.5895 1.3172e+05 2024-05-08 11:01:42,845 INFO [main.py:798]
{rank 0/64} MD step = 101500 step time: 00:00:00.369129 Performance: 29.053 ns/day 0.826 hours/ns 1.681 steps/s 2024-05-08 11:01:48,358 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 108.52 -5414.6 11894 -17309 -17309 3.3818 2.2673 1.5913 1.3182e+05 2024-05-08 11:02:26,387 INFO [main.py:798]
{rank 0/64} MD step = 101600 step time: 00:00:00.375145 Performance: 29.060 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 11:02:32,386 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 108.78 -5326.9 11922 -17249 -17249 3.3823 2.2704 1.5935 1.3193e+05 2024-05-08 11:03:11,703 INFO [main.py:798]
{rank 0/64} MD step = 101700 step time: 00:00:00.420409 Performance: 29.067 ns/day 0.826 hours/ns 1.682 steps/s 2024-05-08 11:03:17,746 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 111.54 -5015.8 12225 -17241 -17241 3.3837 2.2766 1.597 1.3208e+05 2024-05-08 11:03:55,814 INFO [main.py:798]
{rank 0/64} MD step = 101800 step time: 00:00:00.338496 Performance: 29.075 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 11:04:01,760 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 109.62 -5392.5 12014 -17407 -17407 3.384 2.2817 1.599 1.3219e+05 2024-05-08 11:04:39,788 INFO [main.py:798]
{rank 0/64} MD step = 101900 step time: 00:00:00.414280 Performance: 29.082 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 11:04:45,393 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 110.05 -5211.4 12062 -17273 -17273 3.3846 2.2831 1.6003 1.323e+05 2024-05-08 11:05:23,156 INFO [main.py:798]
{rank 0/64} MD step = 102000 step time: 00:00:00.388802 Performance: 29.090 ns/day 0.825 hours/ns 1.683 steps/s 2024-05-08 11:05:29,736 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 109.94 -5353.5 12049 -17403 -17403 3.3861 2.2871 1.6011 1.3241e+05 2024-05-08 11:06:06,019 INFO [main.py:798]
{rank 0/64} MD step = 102100 step time: 00:00:00.384728 Performance: 29.098 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 11:06:13,668 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 109.72 -5186 12025 -17211 -17211 3.3859 2.2916 1.6035 1.3256e+05 2024-05-08 11:06:50,666 INFO [main.py:798]
{rank 0/64} MD step = 102200 step time: 00:00:00.414465 Performance: 29.105 ns/day 0.825 hours/ns 1.684 steps/s 2024-05-08 11:06:57,395 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 108.33 -5487.4 11874 -17361 -17361 3.3883 2.2975 1.6052 1.3264e+05 2024-05-08 11:07:36,735 INFO [main.py:798]
{rank 0/64} MD step = 102300 step time: 00:00:00.395706 Performance: 29.111 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 11:07:43,969 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 109.44 -5443.9 11995 -17439 -17439 3.3874 2.3031 1.6074 1.3278e+05 2024-05-08 11:08:22,321 INFO [main.py:798]
{rank 0/64} MD step = 102400 step time: 00:00:00.402959 Performance: 29.118 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 11:08:29,169 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 109.09 -5159.5 11956 -17115 -17115 3.3887 2.3077 1.6083 1.3292e+05 2024-05-08 11:09:06,290 INFO [main.py:798]
{rank 0/64} MD step = 102500 step time: 00:00:00.380170 Performance: 29.125 ns/day 0.824 hours/ns 1.685 steps/s 2024-05-08 11:09:14,287 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 109.53 -5182.9 12004 -17187 -17187 3.3897 2.3103 1.6115 1.3307e+05 2024-05-08 11:09:51,958 INFO [main.py:798]
{rank 0/64} MD step = 102600 step time: 00:00:00.386029 Performance: 29.132 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 11:09:58,420 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 109.03 -5276.3 11950 -17226 -17226 3.3885 2.3123 1.6145 1.3316e+05 2024-05-08 11:10:35,225 INFO [main.py:798]
{rank 0/64} MD step = 102700 step time: 00:00:00.381459 Performance: 29.139 ns/day 0.824 hours/ns 1.686 steps/s 2024-05-08 11:10:40,104 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 102700 20540 109.27 -5080.7 11976 -17056 -17056 3.3905 2.3161 1.6165 1.333e+05 2024-05-08 11:11:18,909 INFO [main.py:798]
{rank 0/64} MD step = 102800 step time: 00:00:00.360219 Performance: 29.147 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 11:11:25,683 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 111.57 -4973.9 12228 -17202 -17202 3.3905 2.3202 1.6187 1.3342e+05 2024-05-08 11:12:02,931 INFO [main.py:798]
{rank 0/64} MD step = 102900 step time: 00:00:00.335957 Performance: 29.154 ns/day 0.823 hours/ns 1.687 steps/s 2024-05-08 11:12:09,601 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 110.13 -5155.5 12071 -17226 -17226 3.3889 2.3239 1.6205 1.3356e+05 2024-05-08 11:12:48,099 INFO [main.py:798]
{rank 0/64} MD step = 103000 step time: 00:00:00.351270 Performance: 29.161 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 11:12:53,991 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 109.98 -5128.6 12054 -17183 -17183 3.3887 2.3262 1.622 1.3366e+05 2024-05-08 11:13:31,128 INFO [main.py:798]
{rank 0/64} MD step = 103100 step time: 00:00:00.370421 Performance: 29.169 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 11:13:38,482 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 109.91 -5240.3 12046 -17286 -17286 3.3892 2.3316 1.6232 1.3371e+05 2024-05-08 11:14:17,113 INFO [main.py:798]
{rank 0/64} MD step = 103200 step time: 00:00:00.387437 Performance: 29.175 ns/day 0.823 hours/ns 1.688 steps/s 2024-05-08 11:14:23,239 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 110.01 -5289.7 12058 -17347 -17347 3.3892 2.3339 1.6253 1.3385e+05 2024-05-08 11:15:02,606 INFO [main.py:798]
{rank 0/64} MD step = 103300 step time: 00:00:00.359059 Performance: 29.181 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 11:15:09,725 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 110 -5240.1 12056 -17296 -17296 3.3917 2.3369 1.6266 1.3395e+05 2024-05-08 11:15:47,341 INFO [main.py:798]
{rank 0/64} MD step = 103400 step time: 00:00:00.369028 Performance: 29.188 ns/day 0.822 hours/ns 1.689 steps/s 2024-05-08 11:15:52,152 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 110.49 -4981.7 12110 -17092 -17092 3.3932 2.342 1.6283 1.3411e+05 2024-05-08 11:16:31,009 INFO [main.py:798]
{rank 0/64} MD step = 103500 step time: 00:00:00.366628 Performance: 29.196 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 11:16:38,083 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 110.13 -5197.6 12070 -17268 -17268 3.395 2.3466 1.6316 1.3419e+05 2024-05-08 11:17:15,387 INFO [main.py:798]
{rank 0/64} MD step = 103600 step time: 00:00:00.397958 Performance: 29.203 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 11:17:24,140 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 111.31 -5069.9 12200 -17269 -17269 3.3971 2.3487 1.6331 1.3435e+05 2024-05-08 11:18:02,314 INFO [main.py:798]
{rank 0/64} MD step = 103700 step time: 00:00:00.384867 Performance: 29.209 ns/day 0.822 hours/ns 1.690 steps/s 2024-05-08 11:18:08,442 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 109.59 -5116.6 12011 -17128 -17128 3.3993 2.352 1.634 1.3445e+05 2024-05-08 11:18:46,714 INFO [main.py:798]
{rank 0/64} MD step = 103800 step time: 00:00:00.380023 Performance: 29.216 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 11:18:51,567 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 109.71 -5295.7 12024 -17320 -17320 3.4016 2.3554 1.6345 1.346e+05 2024-05-08 11:19:31,960 INFO [main.py:798]
{rank 0/64} MD step = 103900 step time: 00:00:00.397551 Performance: 29.222 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 11:19:38,213 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 103900 20780 108.8 -5262.9 11924 -17187 -17187 3.4024 2.3582 1.6349 1.3473e+05 2024-05-08 11:20:17,065 INFO [main.py:798]
{rank 0/64} MD step = 104000 step time: 00:00:00.374656 Performance: 29.229 ns/day 0.821 hours/ns 1.691 steps/s 2024-05-08 11:20:22,935 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 110.62 -5316.1 12124 -17440 -17440 3.4031 2.3624 1.6359 1.3482e+05 2024-05-08 11:21:00,942 INFO [main.py:798]
{rank 0/64} MD step = 104100 step time: 00:00:00.370975 Performance: 29.236 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 11:21:06,507 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 109.36 -5486.4 11986 -17473 -17473 3.4056 2.3654 1.6362 1.3497e+05 2024-05-08 11:21:45,005 INFO [main.py:798]
{rank 0/64} MD step = 104200 step time: 00:00:00.374573 Performance: 29.243 ns/day 0.821 hours/ns 1.692 steps/s 2024-05-08 11:21:53,585 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 109.34 -5370.2 11983 -17354 -17354 3.4061 2.3704 1.638 1.3506e+05 2024-05-08 11:22:32,499 INFO [main.py:798]
{rank 0/64} MD step = 104300 step time: 00:00:00.363961 Performance: 29.249 ns/day 0.821 hours/ns 1.693 steps/s 2024-05-08 11:22:39,308 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 108.45 -5561.2 11887 -17448 -17448 3.4068 2.3767 1.6408 1.352e+05 2024-05-08 11:23:16,423 INFO [main.py:798]
{rank 0/64} MD step = 104400 step time: 00:00:00.379723 Performance: 29.256 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 11:23:23,288 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104400 20880 110.67 -5395.5 12129 -17525 -17525 3.4065 2.3812 1.6392 1.3532e+05 2024-05-08 11:24:02,352 INFO [main.py:798]
{rank 0/64} MD step = 104500 step time: 00:00:00.389814 Performance: 29.262 ns/day 0.820 hours/ns 1.693 steps/s 2024-05-08 11:24:09,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 104500 20900 110.3 -5372.4 12089 -17461 -17461 3.4068 2.3846 1.6405 1.3546e+05 2024-05-08 11:24:45,882 INFO [main.py:798]
{rank 0/64} MD step = 104600 step time: 00:00:00.350069 Performance: 29.270 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 11:24:52,562 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 109.95 -5365 12051 -17416 -17416 3.4081 2.3872 1.6423 1.3553e+05 2024-05-08 11:25:30,565 INFO [main.py:798]
{rank 0/64} MD step = 104700 step time: 00:00:00.357564 Performance: 29.276 ns/day 0.820 hours/ns 1.694 steps/s 2024-05-08 11:25:37,668 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 109.66 -5301.9 12019 -17320 -17320 3.4078 2.3914 1.6442 1.3569e+05 2024-05-08 11:26:15,157 INFO [main.py:798]
{rank 0/64} MD step = 104800 step time: 00:00:00.374052 Performance: 29.283 ns/day 0.820 hours/ns 1.695 steps/s 2024-05-08 11:26:19,603 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 110.34 -5113.6 12093 -17207 -17207 3.4078 2.3968 1.6457 1.3583e+05 2024-05-08 11:26:59,068 INFO [main.py:798]
{rank 0/64} MD step = 104900 step time: 00:00:00.396955 Performance: 29.290 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 11:27:04,653 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 109.23 -5439.4 11972 -17411 -17411 3.409 2.4026 1.6495 1.3592e+05 2024-05-08 11:27:41,708 INFO [main.py:798]
{rank 0/64} MD step = 105000 step time: 00:00:00.382940 Performance: 29.298 ns/day 0.819 hours/ns 1.695 steps/s 2024-05-08 11:27:47,805 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 110.16 -5078.4 12073 -17152 -17152 3.4104 2.4067 1.6514 1.3603e+05 2024-05-08 11:28:25,084 INFO [main.py:798]
{rank 0/64} MD step = 105100 step time: 00:00:00.375061 Performance: 29.305 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 11:28:31,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 105100 21020 110.65 -5059.4 12128 -17187 -17187 3.4114 2.4113 1.6532 1.3616e+05 2024-05-08 11:29:08,719 INFO [main.py:798]
{rank 0/64} MD step = 105200 step time: 00:00:00.402838 Performance: 29.313 ns/day 0.819 hours/ns 1.696 steps/s 2024-05-08 11:29:15,292 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 109.41 -5140.7 11991 -17132 -17132 3.4126 2.4158 1.6545 1.3634e+05 2024-05-08 11:29:52,134 INFO [main.py:798]
{rank 0/64} MD step = 105300 step time: 00:00:00.375814 Performance: 29.320 ns/day 0.819 hours/ns 1.697 steps/s 2024-05-08 11:29:59,242 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 111.46 -4968.9 12216 -17185 -17185 3.4135 2.4205 1.6554 1.3643e+05 2024-05-08 11:30:35,245 INFO [main.py:798]
{rank 0/64} MD step = 105400 step time: 00:00:00.382801 Performance: 29.327 ns/day 0.818 hours/ns 1.697 steps/s 2024-05-08 11:30:41,736 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 110.68 -5207.3 12130 -17338 -17338 3.4135 2.4246 1.6555 1.3657e+05 2024-05-08 11:31:18,837 INFO [main.py:798]
{rank 0/64} MD step = 105500 step time: 00:00:00.360147 Performance: 29.335 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 11:31:24,666 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 111.16 -5260.1 12183 -17443 -17443 3.4141 2.4301 1.6559 1.3662e+05 2024-05-08 11:32:02,154 INFO [main.py:798]
{rank 0/64} MD step = 105600 step time: 00:00:00.370492 Performance: 29.342 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 11:32:08,793 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 109.23 -5461.1 11972 -17433 -17433 3.4146 2.4324 1.6556 1.3676e+05 2024-05-08 11:32:46,807 INFO [main.py:798]
{rank 0/64} MD step = 105700 step time: 00:00:00.385153 Performance: 29.349 ns/day 0.818 hours/ns 1.698 steps/s 2024-05-08 11:32:50,794 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 111.07 -5358.9 12173 -17532 -17532 3.4181 2.4374 1.6567 1.3685e+05 2024-05-08 11:33:32,405 INFO [main.py:798]
{rank 0/64} MD step = 105800 step time: 00:00:00.362860 Performance: 29.355 ns/day 0.818 hours/ns 1.699 steps/s 2024-05-08 11:33:39,719 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 109.95 -5591.6 12050 -17642 -17642 3.4181 2.4406 1.6585 1.3696e+05 2024-05-08 11:34:19,195 INFO [main.py:798]
{rank 0/64} MD step = 105900 step time: 00:00:00.404566 Performance: 29.361 ns/day 0.817 hours/ns 1.699 steps/s 2024-05-08 11:34:25,536 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 110.66 -5375 12128 -17503 -17503 3.4191 2.4451 1.6611 1.3714e+05 2024-05-08 11:35:02,742 INFO [main.py:798]
{rank 0/64} MD step = 106000 step time: 00:00:00.352974 Performance: 29.368 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 11:35:09,246 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 108.89 -5524.5 11935 -17459 -17459 3.4193 2.4488 1.6605 1.3725e+05 2024-05-08 11:35:47,105 INFO [main.py:798]
{rank 0/64} MD step = 106100 step time: 00:00:00.345999 Performance: 29.375 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 11:35:53,152 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 109.59 -5310.5 12011 -17322 -17322 3.4205 2.4534 1.6611 1.3738e+05 2024-05-08 11:36:30,007 INFO [main.py:798]
{rank 0/64} MD step = 106200 step time: 00:00:00.365993 Performance: 29.382 ns/day 0.817 hours/ns 1.700 steps/s 2024-05-08 11:36:37,190 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 108.74 -5585.3 11918 -17504 -17504 3.4229 2.4579 1.663 1.3747e+05 2024-05-08 11:37:14,930 INFO [main.py:798]
{rank 0/64} MD step = 106300 step time: 00:00:00.354808 Performance: 29.389 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 11:37:33,188 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 111.14 -5411.1 12182 -17593 -17593 3.4252 2.4621 1.6625 1.3753e+05 2024-05-08 11:38:09,511 INFO [main.py:798]
{rank 0/64} MD step = 106400 step time: 00:00:00.355370 Performance: 29.391 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 11:38:24,226 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 109.8 -5455.7 12034 -17489 -17489 3.426 2.4657 1.6638 1.3766e+05 2024-05-08 11:39:05,193 INFO [main.py:798]
{rank 0/64} MD step = 106500 step time: 00:00:00.341551 Performance: 29.392 ns/day 0.817 hours/ns 1.701 steps/s 2024-05-08 11:39:15,922 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 110.25 -5412.1 12083 -17495 -17495 3.4283 2.471 1.6641 1.3777e+05 2024-05-08 11:39:53,394 INFO [main.py:798]
{rank 0/64} MD step = 106600 step time: 00:00:00.399255 Performance: 29.397 ns/day 0.816 hours/ns 1.701 steps/s 2024-05-08 11:39:59,127 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 106600 21320 109.21 -5544.9 11969 -17514 -17514 3.4306 2.4768 1.6668 1.3792e+05 2024-05-08 11:40:36,704 INFO [main.py:798]
{rank 0/64} MD step = 106700 step time: 00:00:00.416296 Performance: 29.404 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 11:40:41,708 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 109.84 -5507.6 12039 -17546 -17546 3.4328 2.4799 1.6682 1.3803e+05 2024-05-08 11:41:21,146 INFO [main.py:798]
{rank 0/64} MD step = 106800 step time: 00:00:00.392600 Performance: 29.411 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 11:41:31,187 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 110.56 -5132.9 12117 -17250 -17250 3.4358 2.4843 1.6708 1.382e+05 2024-05-08 11:42:09,395 INFO [main.py:798]
{rank 0/64} MD step = 106900 step time: 00:00:00.356290 Performance: 29.416 ns/day 0.816 hours/ns 1.702 steps/s 2024-05-08 11:42:16,033 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 109.93 -5371.4 12048 -17419 -17419 3.4375 2.4887 1.6726 1.3831e+05 2024-05-08 11:42:52,796 INFO [main.py:798]
{rank 0/64} MD step = 107000 step time: 00:00:00.366343 Performance: 29.423 ns/day 0.816 hours/ns 1.703 steps/s 2024-05-08 11:42:59,106 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 111.58 -5175.4 12229 -17405 -17405 3.4383 2.492 1.6743 1.3841e+05 2024-05-08 11:43:36,876 INFO [main.py:798]
{rank 0/64} MD step = 107100 step time: 00:00:00.393266 Performance: 29.430 ns/day 0.815 hours/ns 1.703 steps/s 2024-05-08 11:43:43,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107100 21420 112.14 -4994.3 12291 -17285 -17285 3.4395 2.4981 1.675 1.3857e+05 2024-05-08 11:44:21,612 INFO [main.py:798]
{rank 0/64} MD step = 107200 step time: 00:00:00.401387 Performance: 29.437 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 11:44:27,504 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107200 21440 110.09 -5189.6 12066 -17255 -17255 3.4418 2.504 1.6766 1.3866e+05 2024-05-08 11:45:06,217 INFO [main.py:798]
{rank 0/64} MD step = 107300 step time: 00:00:00.352572 Performance: 29.443 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 11:45:15,672 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 108.2 -5497.4 11859 -17356 -17356 3.4434 2.5084 1.6787 1.3874e+05 2024-05-08 11:45:52,682 INFO [main.py:798]
{rank 0/64} MD step = 107400 step time: 00:00:00.347389 Performance: 29.449 ns/day 0.815 hours/ns 1.704 steps/s 2024-05-08 11:45:58,454 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 110.51 -5091.4 12112 -17204 -17204 3.4446 2.5112 1.6782 1.3889e+05 2024-05-08 11:46:36,146 INFO [main.py:798]
{rank 0/64} MD step = 107500 step time: 00:00:00.347273 Performance: 29.456 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 11:46:42,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 107500 21500 111.08 -4812.5 12174 -16987 -16987 3.4448 2.5161 1.6812 1.3902e+05 2024-05-08 11:47:21,238 INFO [main.py:798]
{rank 0/64} MD step = 107600 step time: 00:00:00.389307 Performance: 29.462 ns/day 0.815 hours/ns 1.705 steps/s 2024-05-08 11:47:27,665 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 109.58 -5261.5 12010 -17271 -17271 3.4456 2.5194 1.6841 1.3912e+05 2024-05-08 11:48:05,402 INFO [main.py:798]
{rank 0/64} MD step = 107700 step time: 00:00:00.371734 Performance: 29.469 ns/day 0.814 hours/ns 1.705 steps/s 2024-05-08 11:48:11,842 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 109.82 -5355.9 12036 -17392 -17392 3.4467 2.5254 1.6868 1.3922e+05 2024-05-08 11:48:48,838 INFO [main.py:798]
{rank 0/64} MD step = 107800 step time: 00:00:00.431863 Performance: 29.476 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 11:48:55,431 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 108.24 -5482.7 11863 -17345 -17345 3.4464 2.5304 1.6879 1.3936e+05 2024-05-08 11:49:35,210 INFO [main.py:798]
{rank 0/64} MD step = 107900 step time: 00:00:00.371140 Performance: 29.482 ns/day 0.814 hours/ns 1.706 steps/s 2024-05-08 11:49:42,109 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 110.57 -5057.5 12119 -17176 -17176 3.4458 2.5328 1.6901 1.395e+05 2024-05-08 11:50:19,824 INFO [main.py:798]
{rank 0/64} MD step = 108000 step time: 00:00:00.368556 Performance: 29.488 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 11:50:31,513 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108000 21600 109.42 -5219.2 11993 -17212 -17212 3.4476 2.5376 1.6926 1.396e+05 2024-05-08 11:51:09,487 INFO [main.py:798]
{rank 0/64} MD step = 108100 step time: 00:00:00.359429 Performance: 29.493 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 11:51:17,182 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 110.37 -5099.9 12097 -17197 -17197 3.449 2.5415 1.6954 1.3976e+05 2024-05-08 11:51:53,542 INFO [main.py:798]
{rank 0/64} MD step = 108200 step time: 00:00:00.361314 Performance: 29.499 ns/day 0.814 hours/ns 1.707 steps/s 2024-05-08 11:52:00,780 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108200 21640 111.09 -5253.1 12176 -17429 -17429 3.45 2.5457 1.6969 1.3987e+05 2024-05-08 11:52:38,279 INFO [main.py:798]
{rank 0/64} MD step = 108300 step time: 00:00:00.339749 Performance: 29.506 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 11:52:53,294 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 109.56 -5345.4 12008 -17353 -17353 3.4475 2.5501 1.6989 1.3999e+05 2024-05-08 11:53:30,503 INFO [main.py:798]
{rank 0/64} MD step = 108400 step time: 00:00:00.380557 Performance: 29.509 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 11:53:37,230 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 108.89 -5351.1 11934 -17285 -17285 3.4474 2.5519 1.6985 1.4015e+05 2024-05-08 11:54:14,474 INFO [main.py:798]
{rank 0/64} MD step = 108500 step time: 00:00:00.328061 Performance: 29.516 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 11:54:22,383 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 109.15 -5563.3 11963 -17526 -17526 3.4479 2.5556 1.7035 1.4027e+05 2024-05-08 11:55:03,250 INFO [main.py:798]
{rank 0/64} MD step = 108600 step time: 00:00:00.357134 Performance: 29.520 ns/day 0.813 hours/ns 1.708 steps/s 2024-05-08 11:55:09,915 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 108.51 -5742.6 11893 -17636 -17636 3.4499 2.5585 1.7066 1.404e+05 2024-05-08 11:55:48,706 INFO [main.py:798]
{rank 0/64} MD step = 108700 step time: 00:00:00.382100 Performance: 29.526 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 11:55:54,082 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 110.57 -5488.9 12119 -17608 -17608 3.4518 2.5622 1.7073 1.4052e+05 2024-05-08 11:56:32,175 INFO [main.py:798]
{rank 0/64} MD step = 108800 step time: 00:00:00.397660 Performance: 29.533 ns/day 0.813 hours/ns 1.709 steps/s 2024-05-08 11:56:39,374 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 109.74 -5590.2 12028 -17618 -17618 3.4517 2.5647 1.7104 1.4065e+05 2024-05-08 11:57:18,296 INFO [main.py:798]
{rank 0/64} MD step = 108900 step time: 00:00:00.393943 Performance: 29.539 ns/day 0.812 hours/ns 1.709 steps/s 2024-05-08 11:57:25,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 108900 21780 110.89 -5425.5 12154 -17579 -17579 3.4523 2.5681 1.7104 1.4076e+05 2024-05-08 11:58:04,012 INFO [main.py:798]
{rank 0/64} MD step = 109000 step time: 00:00:00.380538 Performance: 29.545 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 11:58:11,144 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 110.88 -5259.9 12153 -17413 -17413 3.4522 2.5721 1.7121 1.409e+05 2024-05-08 11:58:49,009 INFO [main.py:798]
{rank 0/64} MD step = 109100 step time: 00:00:00.366368 Performance: 29.551 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 11:58:59,440 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 110.46 -5386.8 12107 -17493 -17493 3.4546 2.5752 1.7158 1.4104e+05 2024-05-08 11:59:36,266 INFO [main.py:798]
{rank 0/64} MD step = 109200 step time: 00:00:00.358907 Performance: 29.556 ns/day 0.812 hours/ns 1.710 steps/s 2024-05-08 11:59:44,920 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 109.43 -5481.7 11993 -17475 -17475 3.4572 2.5794 1.7167 1.4119e+05 2024-05-08 12:00:21,398 INFO [main.py:798]
{rank 0/64} MD step = 109300 step time: 00:00:00.351627 Performance: 29.562 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 12:00:29,565 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 110.09 -5830.7 12066 -17897 -17897 3.4572 2.5837 1.7173 1.4125e+05 2024-05-08 12:01:09,258 INFO [main.py:798]
{rank 0/64} MD step = 109400 step time: 00:00:00.377530 Performance: 29.567 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 12:01:17,539 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 109.77 -5573.6 12031 -17605 -17605 3.459 2.5862 1.7183 1.414e+05 2024-05-08 12:01:56,053 INFO [main.py:798]
{rank 0/64} MD step = 109500 step time: 00:00:00.365323 Performance: 29.573 ns/day 0.812 hours/ns 1.711 steps/s 2024-05-08 12:02:04,336 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 108.52 -5657.8 11894 -17551 -17551 3.46 2.5893 1.7201 1.4149e+05 2024-05-08 12:02:42,395 INFO [main.py:798]
{rank 0/64} MD step = 109600 step time: 00:00:00.348373 Performance: 29.578 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 12:02:46,628 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109600 21920 110.35 -5535.8 12094 -17630 -17630 3.4617 2.592 1.7211 1.4161e+05 2024-05-08 12:03:25,390 INFO [main.py:798]
{rank 0/64} MD step = 109700 step time: 00:00:00.382271 Performance: 29.585 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 12:03:34,579 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 109.22 -5776.3 11971 -17747 -17747 3.4643 2.596 1.7223 1.4174e+05 2024-05-08 12:04:11,869 INFO [main.py:798]
{rank 0/64} MD step = 109800 step time: 00:00:00.373961 Performance: 29.591 ns/day 0.811 hours/ns 1.712 steps/s 2024-05-08 12:04:25,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 109800 21960 109.76 -5723.3 12029 -17753 -17753 3.4655 2.5987 1.7236 1.4187e+05 2024-05-08 12:05:03,706 INFO [main.py:798]
{rank 0/64} MD step = 109900 step time: 00:00:00.354408 Performance: 29.594 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 12:05:11,082 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 109.15 -5754.1 11963 -17717 -17717 3.4669 2.6023 1.7256 1.4197e+05 2024-05-08 12:05:49,109 INFO [main.py:798]
{rank 0/64} MD step = 110000 step time: 00:00:00.394561 Performance: 29.600 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 12:05:54,676 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 109.46 -5622 11997 -17619 -17619 3.4702 2.6078 1.7277 1.4211e+05 2024-05-08 12:06:33,598 INFO [main.py:798]
{rank 0/64} MD step = 110100 step time: 00:00:00.366701 Performance: 29.606 ns/day 0.811 hours/ns 1.713 steps/s 2024-05-08 12:06:42,048 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 110.51 -5535.3 12112 -17648 -17648 3.4716 2.6131 1.7301 1.4224e+05 2024-05-08 12:07:18,507 INFO [main.py:798]
{rank 0/64} MD step = 110200 step time: 00:00:00.386567 Performance: 29.613 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 12:07:24,200 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 110.91 -5471.8 12156 -17628 -17628 3.4694 2.6169 1.7319 1.4237e+05 2024-05-08 12:08:02,021 INFO [main.py:798]
{rank 0/64} MD step = 110300 step time: 00:00:00.372501 Performance: 29.619 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 12:08:07,466 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 111.74 -5585.5 12246 -17832 -17832 3.4695 2.6193 1.7322 1.4251e+05 2024-05-08 12:08:45,617 INFO [main.py:798]
{rank 0/64} MD step = 110400 step time: 00:00:00.360934 Performance: 29.626 ns/day 0.810 hours/ns 1.714 steps/s 2024-05-08 12:08:52,921 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110400 22080 108.71 -5644.2 11914 -17558 -17558 3.4694 2.6243 1.7343 1.4267e+05 2024-05-08 12:09:32,523 INFO [main.py:798]
{rank 0/64} MD step = 110500 step time: 00:00:00.377639 Performance: 29.631 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 12:09:38,162 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 110.71 -5637.7 12133 -17771 -17771 3.47 2.6292 1.7358 1.4274e+05 2024-05-08 12:10:18,880 INFO [main.py:798]
{rank 0/64} MD step = 110600 step time: 00:00:00.385562 Performance: 29.637 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 12:10:25,318 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 110600 22120 109.87 -5708.9 12042 -17751 -17751 3.4682 2.6324 1.7378 1.4288e+05 2024-05-08 12:11:04,443 INFO [main.py:798]
{rank 0/64} MD step = 110700 step time: 00:00:00.343530 Performance: 29.643 ns/day 0.810 hours/ns 1.715 steps/s 2024-05-08 12:11:10,383 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 112.31 -5357 12310 -17667 -17667 3.4687 2.6345 1.7385 1.4296e+05 2024-05-08 12:11:46,963 INFO [main.py:798]
{rank 0/64} MD step = 110800 step time: 00:00:00.345386 Performance: 29.650 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 12:11:52,672 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 110.61 -5549.9 12124 -17673 -17673 3.4695 2.6374 1.7394 1.431e+05 2024-05-08 12:12:30,805 INFO [main.py:798]
{rank 0/64} MD step = 110900 step time: 00:00:00.362647 Performance: 29.657 ns/day 0.809 hours/ns 1.716 steps/s 2024-05-08 12:12:35,542 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 110.11 -5669.5 12068 -17737 -17737 3.4711 2.6417 1.7412 1.4322e+05 2024-05-08 12:13:13,714 INFO [main.py:798]
{rank 0/64} MD step = 111000 step time: 00:00:00.367075 Performance: 29.664 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 12:13:19,971 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 109.63 -5727.4 12015 -17742 -17742 3.4719 2.6467 1.7444 1.4333e+05 2024-05-08 12:13:58,497 INFO [main.py:798]
{rank 0/64} MD step = 111100 step time: 00:00:00.355389 Performance: 29.670 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 12:14:04,802 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 110.79 -5665.3 12142 -17808 -17808 3.4716 2.6497 1.7441 1.4344e+05 2024-05-08 12:14:43,386 INFO [main.py:798]
{rank 0/64} MD step = 111200 step time: 00:00:00.376778 Performance: 29.676 ns/day 0.809 hours/ns 1.717 steps/s 2024-05-08 12:14:48,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111200 22240 110.79 -5481.8 12143 -17624 -17624 3.4724 2.6526 1.7449 1.4358e+05 2024-05-08 12:15:28,675 INFO [main.py:798]
{rank 0/64} MD step = 111300 step time: 00:00:00.372485 Performance: 29.682 ns/day 0.809 hours/ns 1.718 steps/s 2024-05-08 12:15:32,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 111300 22260 110.54 -5379.1 12115 -17494 -17494 3.473 2.6546 1.7449 1.437e+05 2024-05-08 12:16:13,983 INFO [main.py:798]
{rank 0/64} MD step = 111400 step time: 00:00:00.373392 Performance: 29.688 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 12:16:25,020 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 110.73 -5437.1 12137 -17574 -17574 3.4722 2.6573 1.7461 1.4383e+05 2024-05-08 12:17:03,338 INFO [main.py:798]
{rank 0/64} MD step = 111500 step time: 00:00:00.353878 Performance: 29.692 ns/day 0.808 hours/ns 1.718 steps/s 2024-05-08 12:17:07,767 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 110.73 -5400.1 12136 -17536 -17536 3.4715 2.6616 1.748 1.4396e+05 2024-05-08 12:17:45,587 INFO [main.py:798]
{rank 0/64} MD step = 111600 step time: 00:00:00.380846 Performance: 29.699 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 12:17:51,929 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 110.08 -5401.6 12065 -17466 -17466 3.4713 2.6648 1.7483 1.4405e+05 2024-05-08 12:18:29,350 INFO [main.py:798]
{rank 0/64} MD step = 111700 step time: 00:00:00.378975 Performance: 29.706 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 12:18:35,947 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 110.2 -5571.7 12078 -17649 -17649 3.4709 2.6674 1.7512 1.442e+05 2024-05-08 12:19:13,729 INFO [main.py:798]
{rank 0/64} MD step = 111800 step time: 00:00:00.375093 Performance: 29.712 ns/day 0.808 hours/ns 1.719 steps/s 2024-05-08 12:19:19,829 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 108.9 -5678.1 11935 -17613 -17613 3.4709 2.6717 1.7544 1.4432e+05 2024-05-08 12:19:57,851 INFO [main.py:798]
{rank 0/64} MD step = 111900 step time: 00:00:00.395023 Performance: 29.718 ns/day 0.808 hours/ns 1.720 steps/s 2024-05-08 12:20:04,461 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 109.43 -5706.6 11994 -17700 -17700 3.4711 2.676 1.7566 1.4444e+05 2024-05-08 12:20:44,480 INFO [main.py:798]
{rank 0/64} MD step = 112000 step time: 00:00:00.398364 Performance: 29.724 ns/day 0.807 hours/ns 1.720 steps/s 2024-05-08 12:20:50,630 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 110.99 -5549.7 12164 -17714 -17714 3.4702 2.6814 1.7582 1.4454e+05 2024-05-08 12:21:27,539 INFO [main.py:798]
{rank 0/64} MD step = 112100 step time: 00:00:00.354648 Performance: 29.731 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 12:21:34,098 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 110.21 -5654.9 12079 -17734 -17734 3.4717 2.6859 1.7596 1.4471e+05 2024-05-08 12:22:12,004 INFO [main.py:798]
{rank 0/64} MD step = 112200 step time: 00:00:00.364351 Performance: 29.737 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 12:22:18,116 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 109.5 -5953.9 12001 -17955 -17955 3.4717 2.6918 1.7629 1.4482e+05 2024-05-08 12:22:55,737 INFO [main.py:798]
{rank 0/64} MD step = 112300 step time: 00:00:00.357976 Performance: 29.743 ns/day 0.807 hours/ns 1.721 steps/s 2024-05-08 12:23:01,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 112300 22460 109.48 -6048.9 11999 -18048 -18048 3.4711 2.6942 1.7642 1.4496e+05 2024-05-08 12:23:38,658 INFO [main.py:798]
{rank 0/64} MD step = 112400 step time: 00:00:00.358849 Performance: 29.750 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 12:23:44,747 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 110.57 -5555.2 12118 -17673 -17673 3.4704 2.6992 1.7658 1.4514e+05 2024-05-08 12:24:23,321 INFO [main.py:798]
{rank 0/64} MD step = 112500 step time: 00:00:00.399200 Performance: 29.756 ns/day 0.807 hours/ns 1.722 steps/s 2024-05-08 12:24:31,468 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 110.19 -5622.7 12077 -17700 -17700 3.4723 2.7011 1.7676 1.4527e+05 2024-05-08 12:25:10,883 INFO [main.py:798]
{rank 0/64} MD step = 112600 step time: 00:00:00.355047 Performance: 29.761 ns/day 0.806 hours/ns 1.722 steps/s 2024-05-08 12:25:17,627 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 110.2 -5739.4 12078 -17817 -17817 3.4729 2.7042 1.7708 1.4536e+05 2024-05-08 12:25:54,939 INFO [main.py:798]
{rank 0/64} MD step = 112700 step time: 00:00:00.333741 Performance: 29.767 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 12:26:01,179 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 111.86 -5554.2 12260 -17814 -17814 3.4716 2.7082 1.7711 1.455e+05 2024-05-08 12:26:39,754 INFO [main.py:798]
{rank 0/64} MD step = 112800 step time: 00:00:00.372837 Performance: 29.774 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 12:26:46,875 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 110.33 -5750.5 12092 -17842 -17842 3.4715 2.7104 1.7719 1.4564e+05 2024-05-08 12:27:25,608 INFO [main.py:798]
{rank 0/64} MD step = 112900 step time: 00:00:00.403033 Performance: 29.779 ns/day 0.806 hours/ns 1.723 steps/s 2024-05-08 12:27:33,258 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 110.02 -5817.4 12058 -17875 -17875 3.4706 2.7143 1.7752 1.4573e+05 2024-05-08 12:28:11,355 INFO [main.py:798]
{rank 0/64} MD step = 113000 step time: 00:00:00.397007 Performance: 29.785 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 12:28:16,500 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113000 22600 111.13 -5443.5 12180 -17624 -17624 3.4699 2.7185 1.7763 1.4588e+05 2024-05-08 12:28:54,125 INFO [main.py:798]
{rank 0/64} MD step = 113100 step time: 00:00:00.407860 Performance: 29.792 ns/day 0.806 hours/ns 1.724 steps/s 2024-05-08 12:29:01,199 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 110.09 -5702.5 12066 -17768 -17768 3.4706 2.7205 1.779 1.4599e+05 2024-05-08 12:29:39,279 INFO [main.py:798]
{rank 0/64} MD step = 113200 step time: 00:00:00.419481 Performance: 29.797 ns/day 0.805 hours/ns 1.724 steps/s 2024-05-08 12:29:44,366 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 109.54 -5695.8 12006 -17702 -17702 3.4723 2.7241 1.7798 1.4616e+05 2024-05-08 12:30:23,007 INFO [main.py:798]
{rank 0/64} MD step = 113300 step time: 00:00:00.353876 Performance: 29.804 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 12:30:32,889 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 109.35 -5664 11985 -17649 -17649 3.4732 2.7274 1.7826 1.4627e+05 2024-05-08 12:31:10,484 INFO [main.py:798]
{rank 0/64} MD step = 113400 step time: 00:00:00.354552 Performance: 29.809 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 12:31:15,789 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 109.46 -5727.7 11997 -17725 -17725 3.4743 2.7304 1.7839 1.464e+05 2024-05-08 12:31:55,542 INFO [main.py:798]
{rank 0/64} MD step = 113500 step time: 00:00:00.349376 Performance: 29.814 ns/day 0.805 hours/ns 1.725 steps/s 2024-05-08 12:32:02,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113500 22700 110.25 -5701.7 12083 -17785 -17785 3.4768 2.7322 1.7855 1.4653e+05 2024-05-08 12:32:40,504 INFO [main.py:798]
{rank 0/64} MD step = 113600 step time: 00:00:00.339917 Performance: 29.820 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 12:32:46,936 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 113600 22720 108.86 -5864.2 11931 -17795 -17795 3.4787 2.736 1.7892 1.4665e+05 2024-05-08 12:33:24,297 INFO [main.py:798]
{rank 0/64} MD step = 113700 step time: 00:00:00.316206 Performance: 29.827 ns/day 0.805 hours/ns 1.726 steps/s 2024-05-08 12:33:31,233 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 111.12 -5440.4 12179 -17619 -17619 3.4804 2.7391 1.7907 1.4678e+05 2024-05-08 12:34:09,966 INFO [main.py:798]
{rank 0/64} MD step = 113800 step time: 00:00:00.360704 Performance: 29.832 ns/day 0.804 hours/ns 1.726 steps/s 2024-05-08 12:34:26,586 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 109.62 -5610.2 12015 -17625 -17625 3.4814 2.7427 1.7911 1.469e+05 2024-05-08 12:35:01,544 INFO [main.py:798]
{rank 0/64} MD step = 113900 step time: 00:00:00.345120 Performance: 29.835 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 12:35:07,064 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 110 -5705.1 12056 -17762 -17762 3.4833 2.7466 1.7937 1.4701e+05 2024-05-08 12:35:43,423 INFO [main.py:798]
{rank 0/64} MD step = 114000 step time: 00:00:00.351251 Performance: 29.842 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 12:35:48,605 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 109.33 -5726.2 11983 -17709 -17709 3.4834 2.7505 1.7944 1.4712e+05 2024-05-08 12:36:26,979 INFO [main.py:798]
{rank 0/64} MD step = 114100 step time: 00:00:00.325621 Performance: 29.849 ns/day 0.804 hours/ns 1.727 steps/s 2024-05-08 12:36:33,985 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 109.84 -5711.9 12038 -17750 -17750 3.4838 2.7531 1.7958 1.4727e+05 2024-05-08 12:37:12,002 INFO [main.py:798]
{rank 0/64} MD step = 114200 step time: 00:00:00.314622 Performance: 29.855 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 12:37:19,693 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 108.89 -5878.4 11935 -17813 -17813 3.4841 2.7592 1.7977 1.4738e+05 2024-05-08 12:37:59,227 INFO [main.py:798]
{rank 0/64} MD step = 114300 step time: 00:00:00.330068 Performance: 29.860 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 12:38:05,260 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 109.51 -5781.2 12002 -17783 -17783 3.4853 2.7632 1.8014 1.4748e+05 2024-05-08 12:38:43,472 INFO [main.py:798]
{rank 0/64} MD step = 114400 step time: 00:00:00.325261 Performance: 29.866 ns/day 0.804 hours/ns 1.728 steps/s 2024-05-08 12:38:49,900 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 110.11 -5880.5 12068 -17949 -17949 3.4866 2.765 1.8039 1.4762e+05 2024-05-08 12:39:28,081 INFO [main.py:798]
{rank 0/64} MD step = 114500 step time: 00:00:00.315969 Performance: 29.872 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 12:39:32,907 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 108.94 -5794.5 11940 -17735 -17735 3.4845 2.7685 1.807 1.4779e+05 2024-05-08 12:40:14,697 INFO [main.py:798]
{rank 0/64} MD step = 114600 step time: 00:00:00.361491 Performance: 29.877 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 12:40:21,718 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 109.54 -5666.6 12005 -17672 -17672 3.4864 2.7709 1.8097 1.4793e+05 2024-05-08 12:40:58,854 INFO [main.py:798]
{rank 0/64} MD step = 114700 step time: 00:00:00.382134 Performance: 29.883 ns/day 0.803 hours/ns 1.729 steps/s 2024-05-08 12:41:05,532 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 110.6 -6045.1 12122 -18167 -18167 3.4904 2.7754 1.8122 1.4806e+05 2024-05-08 12:41:43,435 INFO [main.py:798]
{rank 0/64} MD step = 114800 step time: 00:00:00.386624 Performance: 29.889 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 12:41:50,204 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 107.74 -6049.6 11809 -17858 -17858 3.4935 2.78 1.8127 1.4821e+05 2024-05-08 12:42:29,876 INFO [main.py:798]
{rank 0/64} MD step = 114900 step time: 00:00:00.422237 Performance: 29.894 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 12:42:36,530 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 110.22 -5723.8 12081 -17805 -17805 3.4956 2.7845 1.8149 1.4834e+05 2024-05-08 12:43:15,338 INFO [main.py:798]
{rank 0/64} MD step = 115000 step time: 00:00:00.372390 Performance: 29.899 ns/day 0.803 hours/ns 1.730 steps/s 2024-05-08 12:43:20,671 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115000 23000 110.75 -5570.3 12138 -17709 -17709 3.4973 2.7871 1.8158 1.4849e+05 2024-05-08 12:43:58,909 INFO [main.py:798]
{rank 0/64} MD step = 115100 step time: 00:00:00.351799 Performance: 29.906 ns/day 0.803 hours/ns 1.731 steps/s 2024-05-08 12:44:11,069 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 110.8 -5693.6 12143 -17837 -17837 3.4967 2.7896 1.8175 1.4862e+05 2024-05-08 12:44:49,046 INFO [main.py:798]
{rank 0/64} MD step = 115200 step time: 00:00:00.369179 Performance: 29.909 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:44:56,605 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 109.72 -6092.9 12025 -18118 -18118 3.4965 2.7925 1.8197 1.4871e+05 2024-05-08 12:45:34,702 INFO [main.py:798]
{rank 0/64} MD step = 115300 step time: 00:00:00.371206 Performance: 29.915 ns/day 0.802 hours/ns 1.731 steps/s 2024-05-08 12:45:40,701 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 110.36 -5567.8 12095 -17663 -17663 3.4977 2.7937 1.8221 1.4888e+05 2024-05-08 12:46:18,290 INFO [main.py:798]
{rank 0/64} MD step = 115400 step time: 00:00:00.387665 Performance: 29.921 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 12:46:26,787 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 115400 23080 109.88 -5601.7 12043 -17645 -17645 3.5002 2.7952 1.8249 1.4902e+05 2024-05-08 12:47:02,829 INFO [main.py:798]
{rank 0/64} MD step = 115500 step time: 00:00:00.363214 Performance: 29.927 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 12:47:10,124 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 111.18 -5577.9 12185 -17763 -17763 3.5011 2.7983 1.8257 1.4913e+05 2024-05-08 12:47:48,260 INFO [main.py:798]
{rank 0/64} MD step = 115600 step time: 00:00:00.373496 Performance: 29.933 ns/day 0.802 hours/ns 1.732 steps/s 2024-05-08 12:47:55,667 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 108.99 -5920.4 11945 -17865 -17865 3.5035 2.8005 1.8271 1.4928e+05 2024-05-08 12:48:32,138 INFO [main.py:798]
{rank 0/64} MD step = 115700 step time: 00:00:00.380506 Performance: 29.939 ns/day 0.802 hours/ns 1.733 steps/s 2024-05-08 12:48:39,457 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 110.33 -5708.6 12092 -17801 -17801 3.5065 2.8037 1.8287 1.4939e+05 2024-05-08 12:49:16,427 INFO [main.py:798]
{rank 0/64} MD step = 115800 step time: 00:00:00.373229 Performance: 29.945 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 12:49:25,207 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 109.79 -5728.5 12033 -17762 -17762 3.5064 2.8083 1.8306 1.4954e+05 2024-05-08 12:50:02,603 INFO [main.py:798]
{rank 0/64} MD step = 115900 step time: 00:00:00.358360 Performance: 29.950 ns/day 0.801 hours/ns 1.733 steps/s 2024-05-08 12:50:11,011 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 111.02 -5646.1 12168 -17814 -17814 3.5069 2.8089 1.8318 1.4965e+05 2024-05-08 12:50:48,220 INFO [main.py:798]
{rank 0/64} MD step = 116000 step time: 00:00:00.383731 Performance: 29.955 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 12:50:53,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116000 23200 110.57 -5762 12119 -17881 -17881 3.5089 2.8109 1.8341 1.4974e+05 2024-05-08 12:51:32,003 INFO [main.py:798]
{rank 0/64} MD step = 116100 step time: 00:00:00.369601 Performance: 29.962 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 12:51:41,497 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 116100 23220 109.51 -5803.3 12003 -17806 -17806 3.5094 2.8143 1.8363 1.4989e+05 2024-05-08 12:52:22,079 INFO [main.py:798]
{rank 0/64} MD step = 116200 step time: 00:00:00.395398 Performance: 29.965 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 12:52:30,141 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 109.37 -5499.7 11987 -17486 -17486 3.5102 2.8188 1.8366 1.5002e+05 2024-05-08 12:53:07,051 INFO [main.py:798]
{rank 0/64} MD step = 116300 step time: 00:00:00.459659 Performance: 29.971 ns/day 0.801 hours/ns 1.734 steps/s 2024-05-08 12:53:13,176 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 109.28 -5730.7 11977 -17708 -17708 3.5102 2.8241 1.8381 1.5011e+05 2024-05-08 12:53:52,587 INFO [main.py:798]
{rank 0/64} MD step = 116400 step time: 00:00:00.393102 Performance: 29.976 ns/day 0.801 hours/ns 1.735 steps/s 2024-05-08 12:53:59,740 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 109.46 -5565.2 11997 -17562 -17562 3.5127 2.8289 1.8412 1.5027e+05 2024-05-08 12:54:37,131 INFO [main.py:798]
{rank 0/64} MD step = 116500 step time: 00:00:00.382208 Performance: 29.982 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 12:54:44,587 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 110.85 -5587.9 12149 -17737 -17737 3.5123 2.8318 1.8409 1.5037e+05 2024-05-08 12:55:21,449 INFO [main.py:798]
{rank 0/64} MD step = 116600 step time: 00:00:00.401017 Performance: 29.988 ns/day 0.800 hours/ns 1.735 steps/s 2024-05-08 12:55:28,639 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 110.36 -5530 12096 -17626 -17626 3.5131 2.8339 1.8446 1.5046e+05 2024-05-08 12:56:05,615 INFO [main.py:798]
{rank 0/64} MD step = 116700 step time: 00:00:00.382525 Performance: 29.994 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 12:56:11,389 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 109.8 -5646.7 12034 -17681 -17681 3.5162 2.8366 1.8442 1.5059e+05 2024-05-08 12:56:50,661 INFO [main.py:798]
{rank 0/64} MD step = 116800 step time: 00:00:00.398049 Performance: 29.999 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 12:56:57,607 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 109.14 -5773.3 11962 -17735 -17735 3.5168 2.8428 1.846 1.5068e+05 2024-05-08 12:57:36,256 INFO [main.py:798]
{rank 0/64} MD step = 116900 step time: 00:00:00.366413 Performance: 30.005 ns/day 0.800 hours/ns 1.736 steps/s 2024-05-08 12:57:46,813 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 111.57 -5565.1 12229 -17794 -17794 3.5176 2.8454 1.8492 1.508e+05 2024-05-08 12:58:24,112 INFO [main.py:798]
{rank 0/64} MD step = 117000 step time: 00:00:00.375299 Performance: 30.009 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 12:58:32,679 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 110.14 -5769.9 12071 -17841 -17841 3.5214 2.8478 1.8509 1.5094e+05 2024-05-08 12:59:10,368 INFO [main.py:798]
{rank 0/64} MD step = 117100 step time: 00:00:00.385779 Performance: 30.014 ns/day 0.800 hours/ns 1.737 steps/s 2024-05-08 12:59:21,171 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 110.99 -5611.7 12165 -17777 -17777 3.5214 2.8526 1.8534 1.5107e+05 2024-05-08 12:59:57,680 INFO [main.py:798]
{rank 0/64} MD step = 117200 step time: 00:00:00.382231 Performance: 30.019 ns/day 0.799 hours/ns 1.737 steps/s 2024-05-08 13:00:04,905 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 110.7 -5642.5 12133 -17775 -17775 3.5224 2.8571 1.8546 1.512e+05 2024-05-08 13:00:44,272 INFO [main.py:798]
{rank 0/64} MD step = 117300 step time: 00:00:00.427273 Performance: 30.024 ns/day 0.799 hours/ns 1.737 steps/s 2024-05-08 13:00:49,277 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 111.33 -5538.3 12202 -17740 -17740 3.5252 2.8606 1.859 1.5132e+05 2024-05-08 13:01:30,699 INFO [main.py:798]
{rank 0/64} MD step = 117400 step time: 00:00:00.390844 Performance: 30.029 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 13:01:36,479 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 108.99 -5760 11946 -17706 -17706 3.5258 2.8629 1.8591 1.5142e+05 2024-05-08 13:02:12,910 INFO [main.py:798]
{rank 0/64} MD step = 117500 step time: 00:00:00.340882 Performance: 30.035 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 13:02:19,737 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 110.45 -5649.1 12105 -17754 -17754 3.5281 2.8654 1.8609 1.5158e+05 2024-05-08 13:02:57,610 INFO [main.py:798]
{rank 0/64} MD step = 117600 step time: 00:00:00.348501 Performance: 30.041 ns/day 0.799 hours/ns 1.738 steps/s 2024-05-08 13:03:04,341 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 111 -5455.6 12166 -17621 -17621 3.5292 2.8683 1.8628 1.5167e+05 2024-05-08 13:03:41,036 INFO [main.py:798]
{rank 0/64} MD step = 117700 step time: 00:00:00.348635 Performance: 30.047 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 13:03:55,744 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 110.87 -5300.4 12151 -17452 -17452 3.5301 2.8714 1.8652 1.5184e+05 2024-05-08 13:04:35,391 INFO [main.py:798]
{rank 0/64} MD step = 117800 step time: 00:00:00.414175 Performance: 30.049 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 13:04:42,036 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 109.56 -5455.1 12007 -17463 -17463 3.5309 2.8742 1.865 1.5197e+05 2024-05-08 13:05:18,962 INFO [main.py:798]
{rank 0/64} MD step = 117900 step time: 00:00:00.362789 Performance: 30.055 ns/day 0.799 hours/ns 1.739 steps/s 2024-05-08 13:05:29,475 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 111.03 -5261.8 12169 -17431 -17431 3.5302 2.8796 1.8666 1.5209e+05 2024-05-08 13:06:08,148 INFO [main.py:798]
{rank 0/64} MD step = 118000 step time: 00:00:00.372091 Performance: 30.059 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 13:06:16,162 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 110.52 -5313.7 12113 -17427 -17427 3.5303 2.8812 1.8676 1.5219e+05 2024-05-08 13:06:53,328 INFO [main.py:798]
{rank 0/64} MD step = 118100 step time: 00:00:00.385743 Performance: 30.064 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 13:07:00,461 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 109.01 -5610.2 11947 -17558 -17558 3.5311 2.8852 1.8707 1.523e+05 2024-05-08 13:07:42,653 INFO [main.py:798]
{rank 0/64} MD step = 118200 step time: 00:00:00.410327 Performance: 30.068 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 13:07:50,258 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 110.32 -5594.7 12091 -17686 -17686 3.5326 2.89 1.8732 1.5244e+05 2024-05-08 13:08:28,366 INFO [main.py:798]
{rank 0/64} MD step = 118300 step time: 00:00:00.375947 Performance: 30.073 ns/day 0.798 hours/ns 1.740 steps/s 2024-05-08 13:08:33,634 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 108.61 -5702.4 11904 -17606 -17606 3.5336 2.8942 1.8733 1.5259e+05 2024-05-08 13:09:11,599 INFO [main.py:798]
{rank 0/64} MD step = 118400 step time: 00:00:00.346675 Performance: 30.079 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 13:09:18,538 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 111.64 -5265.9 12236 -17502 -17502 3.5349 2.8989 1.8723 1.5267e+05 2024-05-08 13:09:55,675 INFO [main.py:798]
{rank 0/64} MD step = 118500 step time: 00:00:00.371254 Performance: 30.085 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 13:10:02,010 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 109.9 -5300.8 12045 -17346 -17346 3.5339 2.9017 1.8741 1.5282e+05 2024-05-08 13:10:40,239 INFO [main.py:798]
{rank 0/64} MD step = 118600 step time: 00:00:00.381036 Performance: 30.091 ns/day 0.798 hours/ns 1.741 steps/s 2024-05-08 13:10:46,397 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 111.7 -5021.6 12242 -17264 -17264 3.534 2.9042 1.8759 1.5296e+05 2024-05-08 13:11:29,970 INFO [main.py:798]
{rank 0/64} MD step = 118700 step time: 00:00:00.435745 Performance: 30.094 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 13:11:36,086 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 110.63 -5320 12125 -17445 -17445 3.536 2.9063 1.8769 1.5312e+05 2024-05-08 13:12:13,682 INFO [main.py:798]
{rank 0/64} MD step = 118800 step time: 00:00:00.346578 Performance: 30.100 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 13:12:20,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 118800 23760 108.78 -5483.5 11923 -17406 -17406 3.5367 2.9097 1.8779 1.5322e+05 2024-05-08 13:12:58,213 INFO [main.py:798]
{rank 0/64} MD step = 118900 step time: 00:00:00.356092 Performance: 30.106 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 13:13:17,399 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 109.57 -5366.2 12009 -17376 -17376 3.5374 2.9139 1.8814 1.534e+05 2024-05-08 13:13:58,651 INFO [main.py:798]
{rank 0/64} MD step = 119000 step time: 00:00:00.390109 Performance: 30.105 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 13:14:05,928 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 111.57 -5166.5 12229 -17395 -17395 3.5378 2.9154 1.8845 1.5353e+05 2024-05-08 13:14:44,671 INFO [main.py:798]
{rank 0/64} MD step = 119100 step time: 00:00:00.373304 Performance: 30.110 ns/day 0.797 hours/ns 1.742 steps/s 2024-05-08 13:14:52,416 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119100 23820 110.96 -5244.7 12162 -17406 -17406 3.54 2.9189 1.8846 1.5363e+05 2024-05-08 13:15:28,130 INFO [main.py:798]
{rank 0/64} MD step = 119200 step time: 00:00:00.395361 Performance: 30.116 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 13:15:34,867 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 111.36 -5293.1 12205 -17499 -17499 3.5417 2.9236 1.8853 1.5376e+05 2024-05-08 13:16:14,886 INFO [main.py:798]
{rank 0/64} MD step = 119300 step time: 00:00:00.480343 Performance: 30.120 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 13:16:22,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119300 23860 110.54 -5369.4 12116 -17485 -17485 3.543 2.9248 1.8873 1.5388e+05 2024-05-08 13:16:59,201 INFO [main.py:798]
{rank 0/64} MD step = 119400 step time: 00:00:00.392043 Performance: 30.126 ns/day 0.797 hours/ns 1.743 steps/s 2024-05-08 13:17:10,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 119400 23880 111.03 -5193.4 12170 -17363 -17363 3.545 2.9263 1.8884 1.54e+05 2024-05-08 13:17:47,351 INFO [main.py:798]
{rank 0/64} MD step = 119500 step time: 00:00:00.399913 Performance: 30.130 ns/day 0.797 hours/ns 1.744 steps/s 2024-05-08 13:17:57,011 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 108.97 -5281.1 11943 -17225 -17225 3.5461 2.9288 1.8896 1.5418e+05 2024-05-08 13:18:34,397 INFO [main.py:798]
{rank 0/64} MD step = 119600 step time: 00:00:00.371958 Performance: 30.135 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 13:18:44,880 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 111.14 -5191.5 12181 -17373 -17373 3.5476 2.9322 1.8908 1.5427e+05 2024-05-08 13:19:23,090 INFO [main.py:798]
{rank 0/64} MD step = 119700 step time: 00:00:00.396348 Performance: 30.138 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 13:19:36,013 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 110.03 -5353.5 12060 -17413 -17413 3.5488 2.9352 1.8927 1.5438e+05 2024-05-08 13:20:14,440 INFO [main.py:798]
{rank 0/64} MD step = 119800 step time: 00:00:00.407889 Performance: 30.141 ns/day 0.796 hours/ns 1.744 steps/s 2024-05-08 13:20:21,335 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 110.16 -5256.9 12074 -17331 -17331 3.549 2.9383 1.8952 1.5454e+05 2024-05-08 13:20:57,373 INFO [main.py:798]
{rank 0/64} MD step = 119900 step time: 00:00:00.376574 Performance: 30.147 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 13:21:05,111 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 109.67 -5376.9 12020 -17397 -17397 3.5491 2.9419 1.898 1.5464e+05 2024-05-08 13:21:42,124 INFO [main.py:798]
{rank 0/64} MD step = 120000 step time: 00:00:00.373619 Performance: 30.153 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 13:21:52,184 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 108.13 -5478.9 11851 -17330 -17330 3.551 2.9466 1.8996 1.5476e+05 2024-05-08 13:22:30,132 INFO [main.py:798]
{rank 0/64} MD step = 120100 step time: 00:00:00.408285 Performance: 30.157 ns/day 0.796 hours/ns 1.745 steps/s 2024-05-08 13:22:37,860 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 109.67 -5240.1 12020 -17260 -17260 3.551 2.9494 1.9021 1.5492e+05 2024-05-08 13:23:14,809 INFO [main.py:798]
{rank 0/64} MD step = 120200 step time: 00:00:00.374453 Performance: 30.163 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 13:23:22,293 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 110.69 -5050.2 12132 -17182 -17182 3.5537 2.9531 1.9037 1.5501e+05 2024-05-08 13:24:00,883 INFO [main.py:798]
{rank 0/64} MD step = 120300 step time: 00:00:00.440574 Performance: 30.167 ns/day 0.796 hours/ns 1.746 steps/s 2024-05-08 13:24:08,411 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 109.74 -5069.9 12028 -17098 -17098 3.5538 2.9583 1.9052 1.5517e+05 2024-05-08 13:24:46,738 INFO [main.py:798]
{rank 0/64} MD step = 120400 step time: 00:00:00.394692 Performance: 30.172 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 13:24:53,726 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 109.44 -5231.9 11995 -17227 -17227 3.5556 2.9623 1.906 1.5528e+05 2024-05-08 13:25:32,397 INFO [main.py:798]
{rank 0/64} MD step = 120500 step time: 00:00:00.392615 Performance: 30.178 ns/day 0.795 hours/ns 1.746 steps/s 2024-05-08 13:25:39,965 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 109 -5164.7 11946 -17111 -17111 3.5597 2.9666 1.9078 1.5538e+05 2024-05-08 13:26:18,224 INFO [main.py:798]
{rank 0/64} MD step = 120600 step time: 00:00:00.366715 Performance: 30.183 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 13:26:24,625 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 112.16 -4749.3 12292 -17042 -17042 3.5602 2.9706 1.9101 1.5552e+05 2024-05-08 13:27:02,019 INFO [main.py:798]
{rank 0/64} MD step = 120700 step time: 00:00:00.379569 Performance: 30.188 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 13:27:09,045 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 108.98 -5077.3 11944 -17022 -17022 3.5623 2.9746 1.9124 1.5565e+05 2024-05-08 13:27:46,965 INFO [main.py:798]
{rank 0/64} MD step = 120800 step time: 00:00:00.446471 Performance: 30.194 ns/day 0.795 hours/ns 1.747 steps/s 2024-05-08 13:27:53,582 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 120800 24160 109.82 -5085.2 12036 -17122 -17122 3.563 2.9778 1.915 1.5574e+05 2024-05-08 13:28:32,513 INFO [main.py:798]
{rank 0/64} MD step = 120900 step time: 00:00:00.381195 Performance: 30.199 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 13:28:43,600 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 109.63 -5059 12016 -17075 -17075 3.5626 2.9821 1.917 1.5587e+05 2024-05-08 13:29:20,078 INFO [main.py:798]
{rank 0/64} MD step = 121000 step time: 00:00:00.385744 Performance: 30.203 ns/day 0.795 hours/ns 1.748 steps/s 2024-05-08 13:29:27,042 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 110.9 -4966 12155 -17121 -17121 3.5645 2.9844 1.9174 1.56e+05 2024-05-08 13:30:04,231 INFO [main.py:798]
{rank 0/64} MD step = 121100 step time: 00:00:00.369555 Performance: 30.209 ns/day 0.794 hours/ns 1.748 steps/s 2024-05-08 13:30:11,757 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 110.34 -4961.8 12093 -17055 -17055 3.5662 2.9875 1.9164 1.5614e+05 2024-05-08 13:30:49,174 INFO [main.py:798]
{rank 0/64} MD step = 121200 step time: 00:00:00.400561 Performance: 30.214 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 13:30:55,534 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 110.35 -5019.2 12094 -17114 -17114 3.5646 2.9891 1.9199 1.5626e+05 2024-05-08 13:31:33,372 INFO [main.py:798]
{rank 0/64} MD step = 121300 step time: 00:00:00.413330 Performance: 30.220 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 13:31:38,096 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 107.6 -5396.8 11793 -17190 -17190 3.566 2.9935 1.921 1.5633e+05 2024-05-08 13:32:16,700 INFO [main.py:798]
{rank 0/64} MD step = 121400 step time: 00:00:00.386193 Performance: 30.226 ns/day 0.794 hours/ns 1.749 steps/s 2024-05-08 13:32:23,423 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 110.95 -4965.4 12160 -17126 -17126 3.5692 2.9976 1.9222 1.5647e+05 2024-05-08 13:32:58,962 INFO [main.py:798]
{rank 0/64} MD step = 121500 step time: 00:00:00.375836 Performance: 30.232 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 13:33:04,824 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 109.88 -5022.8 12043 -17066 -17066 3.5715 3.0005 1.9256 1.5663e+05 2024-05-08 13:33:42,518 INFO [main.py:798]
{rank 0/64} MD step = 121600 step time: 00:00:00.358495 Performance: 30.238 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 13:33:49,782 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 111.12 -4907.2 12179 -17086 -17086 3.5725 3.0054 1.9269 1.5674e+05 2024-05-08 13:34:29,248 INFO [main.py:798]
{rank 0/64} MD step = 121700 step time: 00:00:00.322663 Performance: 30.243 ns/day 0.794 hours/ns 1.750 steps/s 2024-05-08 13:34:37,371 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 109.97 -5059.1 12053 -17112 -17112 3.5717 3.0089 1.9268 1.5683e+05 2024-05-08 13:35:15,307 INFO [main.py:798]
{rank 0/64} MD step = 121800 step time: 00:00:00.324399 Performance: 30.248 ns/day 0.793 hours/ns 1.750 steps/s 2024-05-08 13:35:21,946 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 109.63 -5342.6 12016 -17358 -17358 3.5729 3.0131 1.929 1.5691e+05 2024-05-08 13:35:59,028 INFO [main.py:798]
{rank 0/64} MD step = 121900 step time: 00:00:00.344884 Performance: 30.253 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 13:36:05,159 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 111.24 -5084.5 12192 -17276 -17276 3.5752 3.0157 1.9299 1.5711e+05 2024-05-08 13:36:43,557 INFO [main.py:798]
{rank 0/64} MD step = 122000 step time: 00:00:00.342187 Performance: 30.259 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 13:36:54,308 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 108.78 -5394.8 11923 -17318 -17318 3.5764 3.0191 1.9318 1.572e+05 2024-05-08 13:37:31,792 INFO [main.py:798]
{rank 0/64} MD step = 122100 step time: 00:00:00.356195 Performance: 30.263 ns/day 0.793 hours/ns 1.751 steps/s 2024-05-08 13:37:38,543 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 110.21 -5162 12079 -17241 -17241 3.5777 3.0234 1.9333 1.5731e+05 2024-05-08 13:38:15,683 INFO [main.py:798]
{rank 0/64} MD step = 122200 step time: 00:00:00.367211 Performance: 30.268 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 13:38:23,141 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 111.48 -4939.5 12218 -17158 -17158 3.5797 3.0264 1.9333 1.5741e+05 2024-05-08 13:39:00,263 INFO [main.py:798]
{rank 0/64} MD step = 122300 step time: 00:00:00.379102 Performance: 30.274 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 13:39:28,033 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 108.89 -5389.6 11935 -17324 -17324 3.5829 3.0297 1.9345 1.5753e+05 2024-05-08 13:39:59,969 INFO [main.py:798]
{rank 0/64} MD step = 122400 step time: 00:00:00.312561 Performance: 30.273 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 13:40:24,444 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 110.1 -5311.3 12067 -17378 -17378 3.5848 3.0316 1.9365 1.5766e+05 2024-05-08 13:41:03,326 INFO [main.py:798]
{rank 0/64} MD step = 122500 step time: 00:00:00.329594 Performance: 30.270 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 13:41:10,052 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 110.56 -5201.7 12118 -17320 -17320 3.5879 3.0344 1.9389 1.5778e+05 2024-05-08 13:41:45,658 INFO [main.py:798]
{rank 0/64} MD step = 122600 step time: 00:00:00.350877 Performance: 30.276 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 13:41:52,239 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 110.85 -5274.1 12149 -17423 -17423 3.5894 3.0382 1.9405 1.5791e+05 2024-05-08 13:42:31,099 INFO [main.py:798]
{rank 0/64} MD step = 122700 step time: 00:00:00.356054 Performance: 30.281 ns/day 0.793 hours/ns 1.752 steps/s 2024-05-08 13:42:39,685 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 110.8 -5208.9 12143 -17352 -17352 3.5903 3.0414 1.9417 1.5803e+05 2024-05-08 13:43:18,745 INFO [main.py:798]
{rank 0/64} MD step = 122800 step time: 00:00:00.369061 Performance: 30.285 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 13:43:26,567 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 112.51 -5144.3 12332 -17476 -17476 3.5905 3.0455 1.9451 1.5812e+05 2024-05-08 13:44:04,095 INFO [main.py:798]
{rank 0/64} MD step = 122900 step time: 00:00:00.376040 Performance: 30.291 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 13:44:09,731 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 109.68 -5301.7 12021 -17322 -17322 3.592 3.0509 1.9468 1.5825e+05 2024-05-08 13:44:49,468 INFO [main.py:798]
{rank 0/64} MD step = 123000 step time: 00:00:00.405672 Performance: 30.296 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 13:44:59,123 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 111.2 -5091.6 12188 -17280 -17280 3.5949 3.054 1.9503 1.583e+05 2024-05-08 13:45:37,084 INFO [main.py:798]
{rank 0/64} MD step = 123100 step time: 00:00:00.380948 Performance: 30.300 ns/day 0.792 hours/ns 1.753 steps/s 2024-05-08 13:45:43,005 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 109.1 -5676.5 11958 -17635 -17635 3.5956 3.058 1.9532 1.584e+05 2024-05-08 13:46:22,222 INFO [main.py:798]
{rank 0/64} MD step = 123200 step time: 00:00:00.390574 Performance: 30.305 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 13:46:29,973 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 110.73 -5138.7 12136 -17275 -17275 3.5967 3.0621 1.9537 1.5857e+05 2024-05-08 13:47:05,614 INFO [main.py:798]
{rank 0/64} MD step = 123300 step time: 00:00:00.322885 Performance: 30.311 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 13:47:12,459 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 109.68 -5370.8 12021 -17392 -17392 3.5988 3.0664 1.9569 1.5866e+05 2024-05-08 13:47:50,086 INFO [main.py:798]
{rank 0/64} MD step = 123400 step time: 00:00:00.382845 Performance: 30.316 ns/day 0.792 hours/ns 1.754 steps/s 2024-05-08 13:47:56,747 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 110.11 -5099.3 12069 -17168 -17168 3.599 3.0678 1.9591 1.5884e+05 2024-05-08 13:48:35,458 INFO [main.py:798]
{rank 0/64} MD step = 123500 step time: 00:00:00.366867 Performance: 30.321 ns/day 0.792 hours/ns 1.755 steps/s 2024-05-08 13:48:43,487 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 109.2 -5362.1 11969 -17331 -17331 3.5973 3.0691 1.9621 1.5891e+05 2024-05-08 13:49:20,395 INFO [main.py:798]
{rank 0/64} MD step = 123600 step time: 00:00:00.383428 Performance: 30.326 ns/day 0.791 hours/ns 1.755 steps/s 2024-05-08 13:49:27,661 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 110.03 -5279.2 12060 -17339 -17339 3.5966 3.0732 1.9631 1.5904e+05 2024-05-08 13:50:05,257 INFO [main.py:798]
{rank 0/64} MD step = 123700 step time: 00:00:00.382897 Performance: 30.331 ns/day 0.791 hours/ns 1.755 steps/s 2024-05-08 13:50:15,233 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 109.91 -5371.4 12047 -17418 -17418 3.5978 3.0772 1.9655 1.5912e+05 2024-05-08 13:50:53,725 INFO [main.py:798]
{rank 0/64} MD step = 123800 step time: 00:00:00.396085 Performance: 30.335 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 13:51:00,333 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 109.21 -5405.9 11970 -17376 -17376 3.6001 3.0796 1.9673 1.5922e+05 2024-05-08 13:51:36,883 INFO [main.py:798]
{rank 0/64} MD step = 123900 step time: 00:00:00.379858 Performance: 30.341 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 13:51:44,383 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 109.96 -5367.2 12052 -17419 -17419 3.6012 3.0836 1.9676 1.5937e+05 2024-05-08 13:52:20,977 INFO [main.py:798]
{rank 0/64} MD step = 124000 step time: 00:00:00.350815 Performance: 30.347 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 13:52:31,344 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 108.61 -5689.3 11904 -17593 -17593 3.6018 3.0886 1.9686 1.5948e+05 2024-05-08 13:53:09,519 INFO [main.py:798]
{rank 0/64} MD step = 124100 step time: 00:00:00.381637 Performance: 30.350 ns/day 0.791 hours/ns 1.756 steps/s 2024-05-08 13:53:15,272 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 124100 24820 111.21 -5386.6 12189 -17576 -17576 3.6029 3.09 1.9693 1.5959e+05 2024-05-08 13:53:54,347 INFO [main.py:798]
{rank 0/64} MD step = 124200 step time: 00:00:00.369967 Performance: 30.355 ns/day 0.791 hours/ns 1.757 steps/s 2024-05-08 13:54:00,300 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 112.3 -5064.7 12308 -17373 -17373 3.6045 3.0948 1.9684 1.5974e+05 2024-05-08 13:54:38,062 INFO [main.py:798]
{rank 0/64} MD step = 124300 step time: 00:00:00.444680 Performance: 30.361 ns/day 0.790 hours/ns 1.757 steps/s 2024-05-08 13:54:45,076 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 108.19 -5566.3 11858 -17424 -17424 3.6057 3.0988 1.9706 1.5988e+05 2024-05-08 13:55:24,130 INFO [main.py:798]
{rank 0/64} MD step = 124400 step time: 00:00:00.387172 Performance: 30.366 ns/day 0.790 hours/ns 1.757 steps/s 2024-05-08 13:55:30,741 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 109.26 -5526.6 11975 -17502 -17502 3.6078 3.1015 1.971 1.5999e+05 2024-05-08 13:56:07,989 INFO [main.py:798]
{rank 0/64} MD step = 124500 step time: 00:00:00.377976 Performance: 30.371 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-08 13:56:14,838 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 109.08 -5675.6 11955 -17630 -17630 3.6075 3.1059 1.9733 1.6009e+05 2024-05-08 13:56:53,170 INFO [main.py:798]
{rank 0/64} MD step = 124600 step time: 00:00:00.380922 Performance: 30.376 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-08 13:56:59,641 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 109.68 -5581.2 12021 -17602 -17602 3.6095 3.1091 1.9746 1.6021e+05 2024-05-08 13:57:35,993 INFO [main.py:798]
{rank 0/64} MD step = 124700 step time: 00:00:00.407727 Performance: 30.382 ns/day 0.790 hours/ns 1.758 steps/s 2024-05-08 13:57:42,744 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 110.42 -5333.1 12102 -17435 -17435 3.6096 3.1117 1.9768 1.6031e+05 2024-05-08 13:58:19,634 INFO [main.py:798]
{rank 0/64} MD step = 124800 step time: 00:00:00.379897 Performance: 30.388 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-08 13:58:24,636 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 110.46 -5079.4 12106 -17185 -17185 3.6092 3.114 1.9796 1.6044e+05 2024-05-08 13:59:03,548 INFO [main.py:798]
{rank 0/64} MD step = 124900 step time: 00:00:00.386537 Performance: 30.394 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-08 13:59:10,413 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 111.45 -5098.6 12215 -17313 -17313 3.6102 3.1158 1.9802 1.6059e+05 2024-05-08 13:59:49,925 INFO [main.py:798]
{rank 0/64} MD step = 125000 step time: 00:00:00.368073 Performance: 30.398 ns/day 0.790 hours/ns 1.759 steps/s 2024-05-08 13:59:56,021 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 109.59 -5136.1 12011 -17148 -17148 3.6134 3.1194 1.9816 1.6071e+05 2024-05-08 14:00:34,474 INFO [main.py:798]
{rank 0/64} MD step = 125100 step time: 00:00:00.354564 Performance: 30.403 ns/day 0.789 hours/ns 1.759 steps/s 2024-05-08 14:00:41,778 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 109.55 -5332 12007 -17339 -17339 3.6137 3.124 1.9821 1.6079e+05 2024-05-08 14:01:18,392 INFO [main.py:798]
{rank 0/64} MD step = 125200 step time: 00:00:00.356121 Performance: 30.409 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-08 14:01:24,089 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 109.7 -5145.5 12023 -17168 -17168 3.6126 3.1295 1.9839 1.6095e+05 2024-05-08 14:02:01,953 INFO [main.py:798]
{rank 0/64} MD step = 125300 step time: 00:00:00.392589 Performance: 30.414 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-08 14:02:08,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 125300 25060 111.62 -4976.1 12234 -17210 -17210 3.6133 3.1324 1.9843 1.6105e+05 2024-05-08 14:02:46,065 INFO [main.py:798]
{rank 0/64} MD step = 125400 step time: 00:00:00.387050 Performance: 30.420 ns/day 0.789 hours/ns 1.760 steps/s 2024-05-08 14:02:51,323 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 111.52 -4876.3 12223 -17099 -17099 3.6135 3.137 1.9901 1.6116e+05 2024-05-08 14:03:30,123 INFO [main.py:798]
{rank 0/64} MD step = 125500 step time: 00:00:00.399602 Performance: 30.425 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-08 14:03:35,882 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 111.1 -4895.4 12176 -17072 -17072 3.6146 3.1416 1.9924 1.6129e+05 2024-05-08 14:04:12,785 INFO [main.py:798]
{rank 0/64} MD step = 125600 step time: 00:00:00.355014 Performance: 30.431 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-08 14:04:19,088 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 110.03 -5203.3 12060 -17263 -17263 3.6154 3.1456 1.9929 1.614e+05 2024-05-08 14:04:57,235 INFO [main.py:798]
{rank 0/64} MD step = 125700 step time: 00:00:00.373054 Performance: 30.437 ns/day 0.789 hours/ns 1.761 steps/s 2024-05-08 14:05:08,882 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 109.38 -4991.2 11988 -16979 -16979 3.6169 3.151 1.9935 1.6152e+05 2024-05-08 14:05:46,316 INFO [main.py:798]
{rank 0/64} MD step = 125800 step time: 00:00:00.386013 Performance: 30.440 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-08 14:05:58,825 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 110.5 -5032.6 12111 -17143 -17143 3.6193 3.1551 1.9953 1.6164e+05 2024-05-08 14:06:36,904 INFO [main.py:798]
{rank 0/64} MD step = 125900 step time: 00:00:00.376065 Performance: 30.443 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-08 14:06:41,485 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 110.03 -4971.4 12059 -17031 -17031 3.6208 3.1599 1.9968 1.6175e+05 2024-05-08 14:07:19,483 INFO [main.py:798]
{rank 0/64} MD step = 126000 step time: 00:00:00.375585 Performance: 30.449 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-08 14:07:26,213 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 110.06 -4981.7 12062 -17044 -17044 3.6223 3.163 1.9976 1.6188e+05 2024-05-08 14:08:04,050 INFO [main.py:798]
{rank 0/64} MD step = 126100 step time: 00:00:00.396709 Performance: 30.454 ns/day 0.788 hours/ns 1.762 steps/s 2024-05-08 14:08:17,412 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 109.02 -5010.4 11949 -16959 -16959 3.6228 3.167 2.0002 1.6197e+05 2024-05-08 14:08:55,076 INFO [main.py:798]
{rank 0/64} MD step = 126200 step time: 00:00:00.385034 Performance: 30.456 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-08 14:09:02,766 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 109.33 -5258.1 11983 -17241 -17241 3.6254 3.1694 2.0021 1.6206e+05 2024-05-08 14:09:39,444 INFO [main.py:798]
{rank 0/64} MD step = 126300 step time: 00:00:00.358953 Performance: 30.461 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-08 14:09:47,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126300 25260 111.1 -5090.9 12177 -17268 -17268 3.627 3.173 2.0045 1.622e+05 2024-05-08 14:10:24,312 INFO [main.py:798]
{rank 0/64} MD step = 126400 step time: 00:00:00.415920 Performance: 30.466 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-08 14:10:31,422 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 111.69 -5047 12241 -17288 -17288 3.628 3.1749 2.0075 1.6233e+05 2024-05-08 14:11:09,177 INFO [main.py:798]
{rank 0/64} MD step = 126500 step time: 00:00:00.431383 Performance: 30.472 ns/day 0.788 hours/ns 1.763 steps/s 2024-05-08 14:11:20,187 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 126500 25300 110.58 -5360 12119 -17479 -17479 3.6282 3.1762 2.0104 1.624e+05 2024-05-08 14:11:59,100 INFO [main.py:798]
{rank 0/64} MD step = 126600 step time: 00:00:00.388544 Performance: 30.474 ns/day 0.788 hours/ns 1.764 steps/s 2024-05-08 14:12:06,035 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 110.25 -5413.8 12084 -17498 -17498 3.629 3.18 2.015 1.6253e+05 2024-05-08 14:12:42,625 INFO [main.py:798]
{rank 0/64} MD step = 126700 step time: 00:00:00.388448 Performance: 30.480 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-08 14:12:50,447 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 110.76 -5332.9 12140 -17473 -17473 3.6304 3.1835 2.0167 1.6264e+05 2024-05-08 14:13:28,515 INFO [main.py:798]
{rank 0/64} MD step = 126800 step time: 00:00:00.375135 Performance: 30.485 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-08 14:13:34,597 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 110.23 -5188.9 12081 -17270 -17270 3.6306 3.1888 2.0206 1.6279e+05 2024-05-08 14:14:12,667 INFO [main.py:798]
{rank 0/64} MD step = 126900 step time: 00:00:00.387078 Performance: 30.490 ns/day 0.787 hours/ns 1.764 steps/s 2024-05-08 14:14:18,292 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 111.55 -5106.8 12226 -17333 -17333 3.6309 3.1931 2.0213 1.6289e+05 2024-05-08 14:14:53,330 INFO [main.py:798]
{rank 0/64} MD step = 127000 step time: 00:00:00.384818 Performance: 30.497 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-08 14:15:02,381 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 110.12 -5289.8 12069 -17359 -17359 3.6311 3.1966 2.0243 1.6301e+05 2024-05-08 14:15:39,039 INFO [main.py:798]
{rank 0/64} MD step = 127100 step time: 00:00:00.411757 Performance: 30.501 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-08 14:15:50,555 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 110.04 -5385.8 12061 -17446 -17446 3.6351 3.2003 2.0248 1.6313e+05 2024-05-08 14:16:30,693 INFO [main.py:798]
{rank 0/64} MD step = 127200 step time: 00:00:00.364411 Performance: 30.503 ns/day 0.787 hours/ns 1.765 steps/s 2024-05-08 14:16:38,042 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 109.85 -5454.9 12039 -17494 -17494 3.6357 3.2042 2.0264 1.6322e+05 2024-05-08 14:17:16,323 INFO [main.py:798]
{rank 0/64} MD step = 127300 step time: 00:00:00.406444 Performance: 30.508 ns/day 0.787 hours/ns 1.766 steps/s 2024-05-08 14:17:28,575 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 111.17 -5180.6 12184 -17364 -17364 3.6365 3.2064 2.0262 1.6338e+05 2024-05-08 14:18:06,917 INFO [main.py:798]
{rank 0/64} MD step = 127400 step time: 00:00:00.388104 Performance: 30.511 ns/day 0.787 hours/ns 1.766 steps/s 2024-05-08 14:18:13,383 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 110.85 -5265.8 12149 -17415 -17415 3.6373 3.2098 2.0262 1.6349e+05 2024-05-08 14:18:53,300 INFO [main.py:798]
{rank 0/64} MD step = 127500 step time: 00:00:00.392591 Performance: 30.515 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-08 14:18:59,377 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 111.12 -5206.2 12179 -17385 -17385 3.6402 3.2148 2.0278 1.6358e+05 2024-05-08 14:19:37,016 INFO [main.py:798]
{rank 0/64} MD step = 127600 step time: 00:00:00.379941 Performance: 30.520 ns/day 0.786 hours/ns 1.766 steps/s 2024-05-08 14:19:43,223 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 110.48 -5199.5 12109 -17309 -17309 3.6423 3.2191 2.0292 1.637e+05 2024-05-08 14:20:21,042 INFO [main.py:798]
{rank 0/64} MD step = 127700 step time: 00:00:00.381286 Performance: 30.526 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-08 14:20:28,587 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 109.2 -5392.7 11968 -17361 -17361 3.6452 3.2225 2.0317 1.6388e+05 2024-05-08 14:21:06,759 INFO [main.py:798]
{rank 0/64} MD step = 127800 step time: 00:00:00.351834 Performance: 30.530 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-08 14:21:14,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 127800 25560 107.9 -5515.5 11826 -17342 -17342 3.6468 3.2256 2.0349 1.64e+05 2024-05-08 14:21:50,680 INFO [main.py:798]
{rank 0/64} MD step = 127900 step time: 00:00:00.369426 Performance: 30.536 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-08 14:21:57,706 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 109.64 -5176.8 12017 -17194 -17194 3.6506 3.2294 2.036 1.6414e+05 2024-05-08 14:22:35,929 INFO [main.py:798]
{rank 0/64} MD step = 128000 step time: 00:00:00.380229 Performance: 30.540 ns/day 0.786 hours/ns 1.767 steps/s 2024-05-08 14:22:43,570 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 109.29 -5429.9 11978 -17408 -17408 3.6526 3.2342 2.0402 1.6421e+05 2024-05-08 14:23:22,279 INFO [main.py:798]
{rank 0/64} MD step = 128100 step time: 00:00:00.371413 Performance: 30.545 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-08 14:23:29,234 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 109.46 -5444.2 11996 -17441 -17441 3.6527 3.2379 2.0406 1.6433e+05 2024-05-08 14:24:06,789 INFO [main.py:798]
{rank 0/64} MD step = 128200 step time: 00:00:00.396283 Performance: 30.550 ns/day 0.786 hours/ns 1.768 steps/s 2024-05-08 14:24:14,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 128200 25640 110.02 -5324.5 12059 -17383 -17383 3.6534 3.2417 2.0403 1.6443e+05 2024-05-08 14:24:52,750 INFO [main.py:798]
{rank 0/64} MD step = 128300 step time: 00:00:00.370923 Performance: 30.554 ns/day 0.785 hours/ns 1.768 steps/s 2024-05-08 14:24:58,854 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 111.53 -4991.4 12224 -17216 -17216 3.6544 3.2467 2.0416 1.6456e+05 2024-05-08 14:25:39,228 INFO [main.py:798]
{rank 0/64} MD step = 128400 step time: 00:00:00.411176 Performance: 30.559 ns/day 0.785 hours/ns 1.768 steps/s 2024-05-08 14:25:48,146 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 110.76 -5160.4 12139 -17300 -17300 3.6552 3.2517 2.0424 1.6467e+05 2024-05-08 14:26:26,672 INFO [main.py:798]
{rank 0/64} MD step = 128500 step time: 00:00:00.388662 Performance: 30.562 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-08 14:26:32,841 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 110.09 -5226.6 12066 -17293 -17293 3.6564 3.2567 2.0457 1.6478e+05 2024-05-08 14:27:10,777 INFO [main.py:798]
{rank 0/64} MD step = 128600 step time: 00:00:00.369265 Performance: 30.568 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-08 14:27:16,567 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 110.5 -5258.3 12111 -17370 -17370 3.6583 3.2598 2.05 1.6494e+05 2024-05-08 14:27:53,011 INFO [main.py:798]
{rank 0/64} MD step = 128700 step time: 00:00:00.349675 Performance: 30.574 ns/day 0.785 hours/ns 1.769 steps/s 2024-05-08 14:27:58,725 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 109.93 -5381.1 12049 -17430 -17430 3.6583 3.2616 2.0518 1.6504e+05 2024-05-08 14:28:39,632 INFO [main.py:798]
{rank 0/64} MD step = 128800 step time: 00:00:00.373932 Performance: 30.578 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-08 14:28:49,046 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 109.44 -5144.1 11995 -17139 -17139 3.6597 3.2653 2.0528 1.6519e+05 2024-05-08 14:29:26,819 INFO [main.py:798]
{rank 0/64} MD step = 128900 step time: 00:00:00.369390 Performance: 30.582 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-08 14:29:34,966 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 109.95 -5290.7 12051 -17342 -17342 3.6626 3.27 2.0539 1.6526e+05 2024-05-08 14:30:12,592 INFO [main.py:798]
{rank 0/64} MD step = 129000 step time: 00:00:00.373618 Performance: 30.586 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-08 14:30:20,720 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 110.18 -5368.5 12076 -17445 -17445 3.663 3.2714 2.0566 1.6537e+05 2024-05-08 14:30:58,674 INFO [main.py:798]
{rank 0/64} MD step = 129100 step time: 00:00:00.368084 Performance: 30.591 ns/day 0.785 hours/ns 1.770 steps/s 2024-05-08 14:31:05,202 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 129100 25820 110.41 -5423.5 12101 -17525 -17525 3.6633 3.2752 2.0602 1.6549e+05 2024-05-08 14:31:44,188 INFO [main.py:798]
{rank 0/64} MD step = 129200 step time: 00:00:00.368998 Performance: 30.595 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-08 14:31:50,372 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 110.05 -5020.1 12061 -17081 -17081 3.6627 3.2785 2.06 1.6566e+05 2024-05-08 14:32:28,296 INFO [main.py:798]
{rank 0/64} MD step = 129300 step time: 00:00:00.380460 Performance: 30.600 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-08 14:32:33,773 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 110.28 -5214.9 12087 -17302 -17302 3.6645 3.2821 2.0632 1.6575e+05 2024-05-08 14:33:11,692 INFO [main.py:798]
{rank 0/64} MD step = 129400 step time: 00:00:00.404569 Performance: 30.606 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-08 14:33:21,018 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 111.46 -4948.6 12216 -17164 -17164 3.6637 3.2835 2.065 1.6587e+05 2024-05-08 14:33:59,067 INFO [main.py:798]
{rank 0/64} MD step = 129500 step time: 00:00:00.383433 Performance: 30.610 ns/day 0.784 hours/ns 1.771 steps/s 2024-05-08 14:34:05,947 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 109.56 -5240.7 12008 -17249 -17249 3.666 3.2867 2.0681 1.6596e+05 2024-05-08 14:34:43,110 INFO [main.py:798]
{rank 0/64} MD step = 129600 step time: 00:00:00.376277 Performance: 30.615 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-08 14:34:49,226 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 108.94 -5190.1 11940 -17130 -17130 3.6664 3.2884 2.0685 1.6611e+05 2024-05-08 14:35:26,815 INFO [main.py:798]
{rank 0/64} MD step = 129700 step time: 00:00:00.359231 Performance: 30.620 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-08 14:35:32,873 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 111.56 -5051.9 12227 -17279 -17279 3.6661 3.29 2.0691 1.662e+05 2024-05-08 14:36:08,488 INFO [main.py:798]
{rank 0/64} MD step = 129800 step time: 00:00:00.362899 Performance: 30.626 ns/day 0.784 hours/ns 1.772 steps/s 2024-05-08 14:36:16,369 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 110.4 -5297.8 12100 -17398 -17398 3.669 3.2953 2.0713 1.663e+05 2024-05-08 14:36:57,270 INFO [main.py:798]
{rank 0/64} MD step = 129900 step time: 00:00:00.386347 Performance: 30.630 ns/day 0.784 hours/ns 1.773 steps/s 2024-05-08 14:37:08,398 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 110.35 -5213.2 12094 -17308 -17308 3.6698 3.2981 2.073 1.6642e+05 2024-05-08 14:37:45,370 INFO [main.py:798]
{rank 0/64} MD step = 130000 step time: 00:00:00.377633 Performance: 30.633 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-08 14:37:52,260 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 109.51 -5177.4 12002 -17180 -17180 3.6708 3.3003 2.0738 1.6657e+05 2024-05-08 14:38:29,935 INFO [main.py:798]
{rank 0/64} MD step = 130100 step time: 00:00:00.383298 Performance: 30.638 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-08 14:38:40,678 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 130100 26020 107.94 -5467.3 11830 -17297 -17297 3.6745 3.3038 2.0757 1.6661e+05 2024-05-08 14:39:16,058 INFO [main.py:798]
{rank 0/64} MD step = 130200 step time: 00:00:00.361540 Performance: 30.642 ns/day 0.783 hours/ns 1.773 steps/s 2024-05-08 14:39:20,617 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 109.31 -5236.4 11981 -17217 -17217 3.6765 3.3074 2.0764 1.6675e+05 2024-05-08 14:39:59,203 INFO [main.py:798]
{rank 0/64} MD step = 130300 step time: 00:00:00.361871 Performance: 30.648 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-08 14:40:05,399 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 108.32 -5362.8 11872 -17235 -17235 3.676 3.3127 2.0768 1.6685e+05 2024-05-08 14:40:42,042 INFO [main.py:798]
{rank 0/64} MD step = 130400 step time: 00:00:00.376757 Performance: 30.653 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-08 14:40:48,478 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 110.71 -5000 12134 -17134 -17134 3.6774 3.3171 2.0781 1.6694e+05 2024-05-08 14:41:25,443 INFO [main.py:798]
{rank 0/64} MD step = 130500 step time: 00:00:00.364967 Performance: 30.659 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-08 14:41:31,299 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 110.65 -5001.9 12128 -17130 -17130 3.6781 3.3221 2.079 1.6705e+05 2024-05-08 14:42:11,673 INFO [main.py:798]
{rank 0/64} MD step = 130600 step time: 00:00:00.385159 Performance: 30.663 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-08 14:42:19,173 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 110.72 -4962.4 12135 -17097 -17097 3.6793 3.3262 2.0787 1.6721e+05 2024-05-08 14:42:55,738 INFO [main.py:798]
{rank 0/64} MD step = 130700 step time: 00:00:00.350022 Performance: 30.668 ns/day 0.783 hours/ns 1.775 steps/s 2024-05-08 14:43:03,884 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 110.2 -4961.2 12079 -17040 -17040 3.6791 3.3313 2.0795 1.6733e+05 2024-05-08 14:43:41,156 INFO [main.py:798]
{rank 0/64} MD step = 130800 step time: 00:00:00.347304 Performance: 30.673 ns/day 0.782 hours/ns 1.775 steps/s 2024-05-08 14:44:45,122 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 109.85 -4950.6 12040 -16990 -16990 3.6798 3.3347 2.0806 1.6746e+05 2024-05-08 14:45:21,978 INFO [main.py:798]
{rank 0/64} MD step = 130900 step time: 00:00:00.390059 Performance: 30.654 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-08 14:45:28,235 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 110.23 -5135.9 12082 -17217 -17217 3.6803 3.3384 2.0825 1.6756e+05 2024-05-08 14:46:07,480 INFO [main.py:798]
{rank 0/64} MD step = 131000 step time: 00:00:00.399607 Performance: 30.659 ns/day 0.783 hours/ns 1.774 steps/s 2024-05-08 14:46:14,728 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 110.77 -5005.9 12140 -17146 -17146 3.6814 3.3416 2.0846 1.6771e+05 2024-05-08 14:46:51,834 INFO [main.py:798]
{rank 0/64} MD step = 131100 step time: 00:00:00.379897 Performance: 30.664 ns/day 0.783 hours/ns 1.775 steps/s 2024-05-08 14:46:56,271 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 109.42 -5206 11993 -17199 -17199 3.6831 3.3454 2.0848 1.6781e+05 2024-05-08 14:47:34,532 INFO [main.py:798]
{rank 0/64} MD step = 131200 step time: 00:00:00.345299 Performance: 30.669 ns/day 0.783 hours/ns 1.775 steps/s 2024-05-08 14:47:40,953 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 110.35 -5054.6 12095 -17149 -17149 3.683 3.3473 2.0864 1.6793e+05 2024-05-08 14:48:19,602 INFO [main.py:798]
{rank 0/64} MD step = 131300 step time: 00:00:00.379537 Performance: 30.674 ns/day 0.782 hours/ns 1.775 steps/s 2024-05-08 14:48:34,389 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 108.99 -5351 11945 -17296 -17296 3.6844 3.3507 2.0863 1.6802e+05 2024-05-08 14:49:11,000 INFO [main.py:798]
{rank 0/64} MD step = 131400 step time: 00:00:00.387242 Performance: 30.676 ns/day 0.782 hours/ns 1.775 steps/s 2024-05-08 14:49:19,203 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 109.92 -5161.1 12047 -17208 -17208 3.6863 3.3529 2.085 1.6814e+05 2024-05-08 14:49:56,506 INFO [main.py:798]
{rank 0/64} MD step = 131500 step time: 00:00:00.383029 Performance: 30.681 ns/day 0.782 hours/ns 1.775 steps/s 2024-05-08 14:50:07,756 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 110.9 -4929.5 12154 -17084 -17084 3.6871 3.3564 2.0856 1.6827e+05 2024-05-08 14:50:47,800 INFO [main.py:798]
{rank 0/64} MD step = 131600 step time: 00:00:00.381365 Performance: 30.683 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-08 14:50:54,676 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 110.32 -5117.1 12092 -17209 -17209 3.6871 3.3602 2.0852 1.6837e+05 2024-05-08 14:51:32,853 INFO [main.py:798]
{rank 0/64} MD step = 131700 step time: 00:00:00.376063 Performance: 30.687 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-08 14:51:39,429 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 110.51 -5072.4 12112 -17184 -17184 3.6864 3.3637 2.0853 1.6851e+05 2024-05-08 14:52:16,522 INFO [main.py:798]
{rank 0/64} MD step = 131800 step time: 00:00:00.406257 Performance: 30.693 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-08 14:52:24,192 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 111.2 -4977.1 12188 -17165 -17165 3.688 3.3666 2.0847 1.6862e+05 2024-05-08 14:53:02,250 INFO [main.py:798]
{rank 0/64} MD step = 131900 step time: 00:00:00.366238 Performance: 30.697 ns/day 0.782 hours/ns 1.776 steps/s 2024-05-08 14:53:09,540 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 112.07 -5055.7 12282 -17338 -17338 3.6886 3.3689 2.0858 1.6876e+05 2024-05-08 14:53:47,961 INFO [main.py:798]
{rank 0/64} MD step = 132000 step time: 00:00:00.378842 Performance: 30.701 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-08 14:53:54,184 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 110.27 -4955.9 12086 -17042 -17042 3.6893 3.3726 2.0853 1.689e+05 2024-05-08 14:54:32,263 INFO [main.py:798]
{rank 0/64} MD step = 132100 step time: 00:00:00.355068 Performance: 30.706 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-08 14:54:39,222 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 110.54 -5167.1 12116 -17283 -17283 3.6895 3.3768 2.0882 1.6903e+05 2024-05-08 14:55:16,902 INFO [main.py:798]
{rank 0/64} MD step = 132200 step time: 00:00:00.351721 Performance: 30.711 ns/day 0.781 hours/ns 1.777 steps/s 2024-05-08 14:55:36,293 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 110.05 -5334.2 12061 -17396 -17396 3.692 3.3791 2.0882 1.6915e+05 2024-05-08 14:56:12,975 INFO [main.py:798]
{rank 0/64} MD step = 132300 step time: 00:00:00.369593 Performance: 30.711 ns/day 0.781 hours/ns 1.777 steps/s 2024-05-08 14:56:25,502 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 110.18 -5472.5 12076 -17549 -17549 3.6913 3.3839 2.09 1.6925e+05 2024-05-08 14:57:04,231 INFO [main.py:798]
{rank 0/64} MD step = 132400 step time: 00:00:00.400764 Performance: 30.713 ns/day 0.781 hours/ns 1.777 steps/s 2024-05-08 14:57:32,508 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 111.36 -5336.2 12205 -17541 -17541 3.6943 3.3883 2.0898 1.6937e+05 2024-05-08 14:58:09,704 INFO [main.py:798]
{rank 0/64} MD step = 132500 step time: 00:00:00.375256 Performance: 30.709 ns/day 0.782 hours/ns 1.777 steps/s 2024-05-08 14:58:14,706 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 111.9 -5009.1 12264 -17273 -17273 3.6938 3.391 2.0897 1.695e+05 2024-05-08 14:58:52,654 INFO [main.py:798]
{rank 0/64} MD step = 132600 step time: 00:00:00.389208 Performance: 30.715 ns/day 0.781 hours/ns 1.777 steps/s 2024-05-08 14:59:07,218 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 110.35 -5106.6 12095 -17201 -17201 3.6948 3.3946 2.0902 1.6962e+05 2024-05-08 14:59:44,278 INFO [main.py:798]
{rank 0/64} MD step = 132700 step time: 00:00:00.383392 Performance: 30.717 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-08 14:59:57,837 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 109.31 -5390.5 11980 -17371 -17371 3.6959 3.3976 2.0928 1.6972e+05 2024-05-08 15:00:35,105 INFO [main.py:798]
{rank 0/64} MD step = 132800 step time: 00:00:00.354360 Performance: 30.719 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-08 15:00:41,239 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 111.15 -5166.7 12182 -17349 -17349 3.6972 3.3995 2.0932 1.6986e+05 2024-05-08 15:01:19,924 INFO [main.py:798]
{rank 0/64} MD step = 132900 step time: 00:00:00.339576 Performance: 30.724 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-08 15:01:30,539 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 110.42 -5343.8 12102 -17446 -17446 3.6977 3.403 2.0944 1.6992e+05 2024-05-08 15:02:07,142 INFO [main.py:798]
{rank 0/64} MD step = 133000 step time: 00:00:00.319958 Performance: 30.727 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-08 15:02:19,989 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 109.45 -5182.6 11996 -17178 -17178 3.6989 3.4055 2.0955 1.7009e+05 2024-05-08 15:02:57,486 INFO [main.py:798]
{rank 0/64} MD step = 133100 step time: 00:00:00.339156 Performance: 30.730 ns/day 0.781 hours/ns 1.778 steps/s 2024-05-08 15:03:05,258 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 111.35 -5334.4 12205 -17539 -17539 3.699 3.4101 2.0968 1.7018e+05 2024-05-08 15:03:44,465 INFO [main.py:798]
{rank 0/64} MD step = 133200 step time: 00:00:00.342619 Performance: 30.734 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-08 15:03:50,804 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 133200 26640 110.13 -5051.4 12071 -17122 -17122 3.7 3.4146 2.0984 1.7033e+05 2024-05-08 15:04:28,982 INFO [main.py:798]
{rank 0/64} MD step = 133300 step time: 00:00:00.338203 Performance: 30.738 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-08 15:04:36,270 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 109.78 -5278.6 12032 -17311 -17311 3.6993 3.4166 2.0988 1.7046e+05 2024-05-08 15:05:14,389 INFO [main.py:798]
{rank 0/64} MD step = 133400 step time: 00:00:00.364109 Performance: 30.743 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-08 15:05:19,955 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 111.55 -4758.7 12226 -16984 -16984 3.6989 3.4192 2.102 1.7058e+05 2024-05-08 15:05:59,971 INFO [main.py:798]
{rank 0/64} MD step = 133500 step time: 00:00:00.399044 Performance: 30.747 ns/day 0.781 hours/ns 1.779 steps/s 2024-05-08 15:06:08,453 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 112.3 -5068.5 12308 -17377 -17377 3.7 3.4219 2.1028 1.7068e+05 2024-05-08 15:06:47,617 INFO [main.py:798]
{rank 0/64} MD step = 133600 step time: 00:00:00.373382 Performance: 30.751 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-08 15:06:56,556 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 109.94 -5162.4 12049 -17211 -17211 3.7024 3.4233 2.1025 1.7078e+05 2024-05-08 15:07:35,017 INFO [main.py:798]
{rank 0/64} MD step = 133700 step time: 00:00:00.396948 Performance: 30.754 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-08 15:07:42,386 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 109.3 -5256.1 11980 -17236 -17236 3.7019 3.425 2.1033 1.7091e+05 2024-05-08 15:08:20,173 INFO [main.py:798]
{rank 0/64} MD step = 133800 step time: 00:00:00.398234 Performance: 30.759 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-08 15:08:25,135 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 107.75 -5539.5 11809 -17349 -17349 3.7034 3.4301 2.1031 1.7098e+05 2024-05-08 15:09:05,937 INFO [main.py:798]
{rank 0/64} MD step = 133900 step time: 00:00:00.374311 Performance: 30.763 ns/day 0.780 hours/ns 1.780 steps/s 2024-05-08 15:09:13,267 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 110.81 -5126.7 12145 -17272 -17272 3.7049 3.4353 2.1072 1.7108e+05 2024-05-08 15:09:51,859 INFO [main.py:798]
{rank 0/64} MD step = 134000 step time: 00:00:00.370530 Performance: 30.767 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-08 15:09:58,224 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 110.55 -5040 12117 -17157 -17157 3.7065 3.4413 2.1078 1.7122e+05 2024-05-08 15:10:39,974 INFO [main.py:798]
{rank 0/64} MD step = 134100 step time: 00:00:00.405138 Performance: 30.771 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-08 15:10:47,104 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 109.55 -5144.3 12007 -17151 -17151 3.7077 3.4456 2.109 1.7132e+05 2024-05-08 15:11:25,149 INFO [main.py:798]
{rank 0/64} MD step = 134200 step time: 00:00:00.375976 Performance: 30.775 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-08 15:11:30,273 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 111.6 -4947.4 12231 -17179 -17179 3.7091 3.4502 2.1098 1.7147e+05 2024-05-08 15:12:09,593 INFO [main.py:798]
{rank 0/64} MD step = 134300 step time: 00:00:00.392346 Performance: 30.780 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-08 15:12:17,323 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 108.64 -5133.8 11907 -17041 -17041 3.7115 3.4556 2.1102 1.7162e+05 2024-05-08 15:12:54,723 INFO [main.py:798]
{rank 0/64} MD step = 134400 step time: 00:00:00.378634 Performance: 30.784 ns/day 0.780 hours/ns 1.781 steps/s 2024-05-08 15:13:07,418 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 108.95 -4960.4 11941 -16902 -16902 3.7118 3.4582 2.1091 1.7175e+05 2024-05-08 15:13:45,070 INFO [main.py:798]
{rank 0/64} MD step = 134500 step time: 00:00:00.404557 Performance: 30.787 ns/day 0.780 hours/ns 1.782 steps/s 2024-05-08 15:13:52,667 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 109.8 -4893.8 12034 -16928 -16928 3.7133 3.4626 2.1106 1.719e+05 2024-05-08 15:14:28,981 INFO [main.py:798]
{rank 0/64} MD step = 134600 step time: 00:00:00.381667 Performance: 30.792 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-08 15:14:37,448 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 110.71 -4769.8 12134 -16903 -16903 3.715 3.4665 2.1113 1.7201e+05 2024-05-08 15:15:13,584 INFO [main.py:798]
{rank 0/64} MD step = 134700 step time: 00:00:00.348117 Performance: 30.796 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-08 15:15:21,679 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 108.79 -5000.6 11923 -16924 -16924 3.7161 3.4702 2.1133 1.7211e+05 2024-05-08 15:16:00,595 INFO [main.py:798]
{rank 0/64} MD step = 134800 step time: 00:00:00.411514 Performance: 30.800 ns/day 0.779 hours/ns 1.782 steps/s 2024-05-08 15:16:06,589 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 110.77 -5167.8 12141 -17308 -17308 3.7166 3.4745 2.1145 1.7222e+05 2024-05-08 15:16:43,455 INFO [main.py:798]
{rank 0/64} MD step = 134900 step time: 00:00:00.414786 Performance: 30.805 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-08 15:16:48,313 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 112.66 -4868.9 12348 -17217 -17217 3.7182 3.4779 2.1133 1.7234e+05 2024-05-08 15:17:26,949 INFO [main.py:798]
{rank 0/64} MD step = 135000 step time: 00:00:00.369854 Performance: 30.811 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-08 15:17:34,000 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 108.25 -5364.7 11864 -17229 -17229 3.7185 3.48 2.1149 1.7245e+05 2024-05-08 15:18:11,919 INFO [main.py:798]
{rank 0/64} MD step = 135100 step time: 00:00:00.370460 Performance: 30.815 ns/day 0.779 hours/ns 1.783 steps/s 2024-05-08 15:18:20,163 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 110.11 -5258.5 12069 -17327 -17327 3.7203 3.4834 2.1158 1.7258e+05 2024-05-08 15:18:57,474 INFO [main.py:798]
{rank 0/64} MD step = 135200 step time: 00:00:00.377945 Performance: 30.819 ns/day 0.779 hours/ns 1.784 steps/s 2024-05-08 15:19:02,164 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 109.92 -5183.4 12047 -17231 -17231 3.7216 3.4865 2.1169 1.7271e+05 2024-05-08 15:19:41,631 INFO [main.py:798]
{rank 0/64} MD step = 135300 step time: 00:00:00.395301 Performance: 30.824 ns/day 0.779 hours/ns 1.784 steps/s 2024-05-08 15:19:47,815 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 110.8 -5112.6 12144 -17256 -17256 3.7247 3.4902 2.121 1.7281e+05 2024-05-08 15:20:26,240 INFO [main.py:798]
{rank 0/64} MD step = 135400 step time: 00:00:00.367514 Performance: 30.829 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-08 15:20:32,723 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 109.91 -5264.3 12046 -17311 -17311 3.7285 3.4937 2.1219 1.7296e+05 2024-05-08 15:21:10,111 INFO [main.py:798]
{rank 0/64} MD step = 135500 step time: 00:00:00.370126 Performance: 30.834 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-08 15:21:22,217 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 135500 27100 110.07 -5304.4 12064 -17368 -17368 3.7293 3.4978 2.1235 1.7307e+05 2024-05-08 15:22:01,443 INFO [main.py:798]
{rank 0/64} MD step = 135600 step time: 00:00:00.376489 Performance: 30.836 ns/day 0.778 hours/ns 1.784 steps/s 2024-05-08 15:22:08,601 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 109.4 -5199.2 11991 -17190 -17190 3.7294 3.4998 2.1262 1.7323e+05 2024-05-08 15:22:45,830 INFO [main.py:798]
{rank 0/64} MD step = 135700 step time: 00:00:00.402155 Performance: 30.840 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-08 15:22:53,987 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 109.21 -5133.8 11970 -17103 -17103 3.732 3.5014 2.1303 1.7334e+05 2024-05-08 15:23:30,972 INFO [main.py:798]
{rank 0/64} MD step = 135800 step time: 00:00:00.400276 Performance: 30.845 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-08 15:23:38,994 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 109.36 -5273.8 11987 -17260 -17260 3.7334 3.5048 2.1332 1.7344e+05 2024-05-08 15:24:15,714 INFO [main.py:798]
{rank 0/64} MD step = 135900 step time: 00:00:00.372966 Performance: 30.849 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-08 15:24:24,548 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 109.91 -5136.7 12046 -17183 -17183 3.7348 3.5076 2.1349 1.7359e+05 2024-05-08 15:25:01,948 INFO [main.py:798]
{rank 0/64} MD step = 136000 step time: 00:00:00.364619 Performance: 30.853 ns/day 0.778 hours/ns 1.785 steps/s 2024-05-08 15:25:12,741 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 111.42 -5029.1 12212 -17241 -17241 3.7364 3.5113 2.137 1.7372e+05 2024-05-08 15:25:52,631 INFO [main.py:798]
{rank 0/64} MD step = 136100 step time: 00:00:00.388501 Performance: 30.856 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-08 15:25:58,891 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 108.6 -5593.3 11903 -17496 -17496 3.7395 3.5133 2.1366 1.7379e+05 2024-05-08 15:26:37,355 INFO [main.py:798]
{rank 0/64} MD step = 136200 step time: 00:00:00.391280 Performance: 30.860 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-08 15:26:45,301 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 110.61 -5211.5 12123 -17335 -17335 3.7403 3.5158 2.1369 1.7394e+05 2024-05-08 15:27:25,502 INFO [main.py:798]
{rank 0/64} MD step = 136300 step time: 00:00:00.402141 Performance: 30.863 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-08 15:27:37,552 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136300 27260 110.69 -5394.1 12132 -17526 -17526 3.7402 3.517 2.1402 1.7405e+05 2024-05-08 15:28:16,095 INFO [main.py:798]
{rank 0/64} MD step = 136400 step time: 00:00:00.399206 Performance: 30.865 ns/day 0.778 hours/ns 1.786 steps/s 2024-05-08 15:28:23,350 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 109.17 -5385.6 11965 -17351 -17351 3.742 3.5222 2.1417 1.7416e+05 2024-05-08 15:29:01,032 INFO [main.py:798]
{rank 0/64} MD step = 136500 step time: 00:00:00.377457 Performance: 30.870 ns/day 0.777 hours/ns 1.786 steps/s 2024-05-08 15:29:07,333 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 109.49 -5440.6 12000 -17441 -17441 3.7444 3.5273 2.1443 1.743e+05 2024-05-08 15:29:47,128 INFO [main.py:798]
{rank 0/64} MD step = 136600 step time: 00:00:00.411375 Performance: 30.874 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-08 15:29:53,867 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 110.63 -5329.1 12126 -17455 -17455 3.7456 3.5305 2.1451 1.7447e+05 2024-05-08 15:30:34,164 INFO [main.py:798]
{rank 0/64} MD step = 136700 step time: 00:00:00.403414 Performance: 30.878 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-08 15:30:41,002 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 136700 27340 110.59 -5318.3 12121 -17439 -17439 3.7462 3.5329 2.1457 1.746e+05 2024-05-08 15:31:19,630 INFO [main.py:798]
{rank 0/64} MD step = 136800 step time: 00:00:00.414407 Performance: 30.882 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-08 15:31:26,848 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 110.19 -5204.3 12077 -17281 -17281 3.7479 3.5367 2.1464 1.7474e+05 2024-05-08 15:32:03,582 INFO [main.py:798]
{rank 0/64} MD step = 136900 step time: 00:00:00.380078 Performance: 30.887 ns/day 0.777 hours/ns 1.787 steps/s 2024-05-08 15:32:09,128 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 110.03 -5322.9 12059 -17382 -17382 3.7491 3.5394 2.1487 1.7488e+05 2024-05-08 15:32:47,709 INFO [main.py:798]
{rank 0/64} MD step = 137000 step time: 00:00:00.338515 Performance: 30.891 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-08 15:32:55,814 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137000 27400 110.6 -5469.8 12122 -17592 -17592 3.7508 3.5419 2.1489 1.75e+05 2024-05-08 15:33:33,297 INFO [main.py:798]
{rank 0/64} MD step = 137100 step time: 00:00:00.347276 Performance: 30.896 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-08 15:33:39,476 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 108.23 -5632.5 11862 -17495 -17495 3.7514 3.5463 2.152 1.7508e+05 2024-05-08 15:34:18,343 INFO [main.py:798]
{rank 0/64} MD step = 137200 step time: 00:00:00.346644 Performance: 30.900 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-08 15:34:26,616 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 110.14 -5363.6 12072 -17435 -17435 3.7522 3.5482 2.153 1.7526e+05 2024-05-08 15:35:05,761 INFO [main.py:798]
{rank 0/64} MD step = 137300 step time: 00:00:00.357995 Performance: 30.903 ns/day 0.777 hours/ns 1.788 steps/s 2024-05-08 15:35:12,055 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 108.62 -5366.5 11905 -17272 -17272 3.7536 3.551 2.1558 1.7536e+05 2024-05-08 15:35:52,145 INFO [main.py:798]
{rank 0/64} MD step = 137400 step time: 00:00:00.368152 Performance: 30.907 ns/day 0.777 hours/ns 1.789 steps/s 2024-05-08 15:35:59,941 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 111.27 -5097.3 12195 -17292 -17292 3.7555 3.5525 2.1575 1.7549e+05 2024-05-08 15:36:38,014 INFO [main.py:798]
{rank 0/64} MD step = 137500 step time: 00:00:00.401196 Performance: 30.911 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-08 15:36:46,457 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 109.49 -5413.4 12000 -17413 -17413 3.7562 3.5565 2.1607 1.7557e+05 2024-05-08 15:37:25,425 INFO [main.py:798]
{rank 0/64} MD step = 137600 step time: 00:00:00.379035 Performance: 30.915 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-08 15:37:30,183 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 109.74 -5247.7 12028 -17275 -17275 3.7564 3.5603 2.162 1.7572e+05 2024-05-08 15:38:09,501 INFO [main.py:798]
{rank 0/64} MD step = 137700 step time: 00:00:00.362791 Performance: 30.919 ns/day 0.776 hours/ns 1.789 steps/s 2024-05-08 15:38:17,650 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 108.58 -5389.9 11901 -17291 -17291 3.7561 3.5642 2.1648 1.7585e+05 2024-05-08 15:38:55,446 INFO [main.py:798]
{rank 0/64} MD step = 137800 step time: 00:00:00.370986 Performance: 30.923 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-08 15:39:01,771 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 110.64 -5160 12126 -17286 -17286 3.7547 3.5685 2.1664 1.7598e+05 2024-05-08 15:39:39,245 INFO [main.py:798]
{rank 0/64} MD step = 137900 step time: 00:00:00.379431 Performance: 30.928 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-08 15:39:45,005 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 137900 27580 109.86 -5028 12041 -17069 -17069 3.7559 3.5733 2.1672 1.7613e+05 2024-05-08 15:40:29,722 INFO [main.py:798]
{rank 0/64} MD step = 138000 step time: 00:00:00.374037 Performance: 30.930 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-08 15:40:37,978 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 108.45 -5196.2 11886 -17082 -17082 3.7569 3.5766 2.1681 1.7627e+05 2024-05-08 15:41:15,466 INFO [main.py:798]
{rank 0/64} MD step = 138100 step time: 00:00:00.389304 Performance: 30.934 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-08 15:41:27,746 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 109.04 -5353.6 11951 -17304 -17304 3.7564 3.5816 2.1714 1.7632e+05 2024-05-08 15:42:07,024 INFO [main.py:798]
{rank 0/64} MD step = 138200 step time: 00:00:00.370581 Performance: 30.936 ns/day 0.776 hours/ns 1.790 steps/s 2024-05-08 15:42:14,251 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 110.69 -4967.5 12132 -17100 -17100 3.7575 3.5859 2.1727 1.7646e+05 2024-05-08 15:42:52,175 INFO [main.py:798]
{rank 0/64} MD step = 138300 step time: 00:00:00.413374 Performance: 30.940 ns/day 0.776 hours/ns 1.791 steps/s 2024-05-08 15:43:02,546 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138300 27660 109.05 -5427.5 11952 -17380 -17380 3.7589 3.5882 2.1758 1.7657e+05 2024-05-08 15:43:40,691 INFO [main.py:798]
{rank 0/64} MD step = 138400 step time: 00:00:00.391306 Performance: 30.943 ns/day 0.776 hours/ns 1.791 steps/s 2024-05-08 15:43:49,516 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 138400 27680 109.88 -5118 12043 -17160 -17160 3.7624 3.5913 2.1764 1.7668e+05 2024-05-08 15:44:26,509 INFO [main.py:798]
{rank 0/64} MD step = 138500 step time: 00:00:00.380096 Performance: 30.947 ns/day 0.776 hours/ns 1.791 steps/s 2024-05-08 15:44:36,126 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 109.17 -5135.7 11965 -17100 -17100 3.7655 3.5936 2.1774 1.7686e+05 2024-05-08 15:45:13,534 INFO [main.py:798]
{rank 0/64} MD step = 138600 step time: 00:00:00.388343 Performance: 30.951 ns/day 0.775 hours/ns 1.791 steps/s 2024-05-08 15:45:22,875 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 110.71 -5133.4 12133 -17267 -17267 3.766 3.5952 2.1779 1.7696e+05 2024-05-08 15:46:00,114 INFO [main.py:798]
{rank 0/64} MD step = 138700 step time: 00:00:00.396168 Performance: 30.955 ns/day 0.775 hours/ns 1.791 steps/s 2024-05-08 15:46:05,904 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 110.54 -4910.5 12115 -17026 -17026 3.7681 3.5982 2.1808 1.7708e+05 2024-05-08 15:46:43,624 INFO [main.py:798]
{rank 0/64} MD step = 138800 step time: 00:00:00.372359 Performance: 30.960 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-08 15:46:48,169 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 108.84 -5321.2 11929 -17250 -17250 3.7693 3.6002 2.1813 1.7716e+05 2024-05-08 15:47:28,595 INFO [main.py:798]
{rank 0/64} MD step = 138900 step time: 00:00:00.364752 Performance: 30.964 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-08 15:47:35,214 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 112.52 -4860.6 12332 -17193 -17193 3.7719 3.6028 2.1833 1.773e+05 2024-05-08 15:48:11,970 INFO [main.py:798]
{rank 0/64} MD step = 139000 step time: 00:00:00.357950 Performance: 30.969 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-08 15:48:20,045 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 108.41 -5215.3 11881 -17097 -17097 3.7732 3.6081 2.1846 1.7741e+05 2024-05-08 15:48:56,736 INFO [main.py:798]
{rank 0/64} MD step = 139100 step time: 00:00:00.378360 Performance: 30.973 ns/day 0.775 hours/ns 1.792 steps/s 2024-05-08 15:49:03,986 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 108.76 -5120.7 11920 -17041 -17041 3.7765 3.6104 2.1857 1.7752e+05 2024-05-08 15:49:41,879 INFO [main.py:798]
{rank 0/64} MD step = 139200 step time: 00:00:00.377613 Performance: 30.977 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-08 15:49:57,418 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 110.21 -5143.5 12079 -17222 -17222 3.7777 3.6147 2.186 1.7765e+05 2024-05-08 15:50:38,008 INFO [main.py:798]
{rank 0/64} MD step = 139300 step time: 00:00:00.365405 Performance: 30.977 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-08 15:50:45,821 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 108.08 -5320.1 11846 -17166 -17166 3.7791 3.6173 2.1887 1.7777e+05 2024-05-08 15:51:22,033 INFO [main.py:798]
{rank 0/64} MD step = 139400 step time: 00:00:00.359486 Performance: 30.982 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-08 15:51:29,088 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 109.98 -5063.1 12054 -17117 -17117 3.7799 3.62 2.1898 1.7788e+05 2024-05-08 15:52:07,991 INFO [main.py:798]
{rank 0/64} MD step = 139500 step time: 00:00:00.373469 Performance: 30.986 ns/day 0.775 hours/ns 1.793 steps/s 2024-05-08 15:52:17,097 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 109.42 -4997.3 11992 -16989 -16989 3.78 3.6225 2.1919 1.7797e+05 2024-05-08 15:52:55,143 INFO [main.py:798]
{rank 0/64} MD step = 139600 step time: 00:00:00.403935 Performance: 30.989 ns/day 0.774 hours/ns 1.793 steps/s 2024-05-08 15:53:02,140 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 109.9 -4988.1 12045 -17033 -17033 3.7833 3.626 2.1931 1.7811e+05 2024-05-08 15:53:38,912 INFO [main.py:798]
{rank 0/64} MD step = 139700 step time: 00:00:00.359988 Performance: 30.994 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-08 15:53:46,183 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 111.38 -4804.8 12208 -17012 -17012 3.7856 3.6295 2.1944 1.7826e+05 2024-05-08 15:54:23,694 INFO [main.py:798]
{rank 0/64} MD step = 139800 step time: 00:00:00.372301 Performance: 30.998 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-08 15:54:29,290 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 109.08 -5277.4 11955 -17232 -17232 3.7872 3.6321 2.1959 1.7831e+05 2024-05-08 15:55:07,674 INFO [main.py:798]
{rank 0/64} MD step = 139900 step time: 00:00:00.386882 Performance: 31.003 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-08 15:55:14,158 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 110.25 -5022.7 12083 -17106 -17106 3.79 3.6361 2.1973 1.7848e+05 2024-05-08 15:55:52,038 INFO [main.py:798]
{rank 0/64} MD step = 140000 step time: 00:00:00.378060 Performance: 31.008 ns/day 0.774 hours/ns 1.794 steps/s 2024-05-08 15:56:01,444 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 108.73 -5497.8 11917 -17414 -17414 3.7941 3.6402 2.1978 1.7856e+05 2024-05-08 15:56:39,187 INFO [main.py:798]
{rank 0/64} MD step = 140100 step time: 00:00:00.383929 Performance: 31.011 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-08 15:56:49,173 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 108.57 -5453.5 11900 -17353 -17353 3.7969 3.6437 2.1993 1.7867e+05 2024-05-08 15:57:28,126 INFO [main.py:798]
{rank 0/64} MD step = 140200 step time: 00:00:00.405471 Performance: 31.014 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-08 15:57:38,896 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 108.99 -5216.9 11945 -17162 -17162 3.7979 3.6472 2.2009 1.7882e+05 2024-05-08 15:58:15,257 INFO [main.py:798]
{rank 0/64} MD step = 140300 step time: 00:00:00.392699 Performance: 31.017 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-08 15:58:26,536 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 109.96 -5101.6 12051 -17153 -17153 3.7999 3.6495 2.2023 1.7892e+05 2024-05-08 15:59:02,201 INFO [main.py:798]
{rank 0/64} MD step = 140400 step time: 00:00:00.391990 Performance: 31.021 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-08 15:59:08,752 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 109.4 -5341.8 11990 -17332 -17332 3.8017 3.6514 2.203 1.7902e+05 2024-05-08 15:59:46,242 INFO [main.py:798]
{rank 0/64} MD step = 140500 step time: 00:00:00.399836 Performance: 31.025 ns/day 0.774 hours/ns 1.795 steps/s 2024-05-08 15:59:52,530 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 109.5 -5260.3 12001 -17262 -17262 3.8045 3.6552 2.2039 1.7919e+05 2024-05-08 16:00:29,738 INFO [main.py:798]
{rank 0/64} MD step = 140600 step time: 00:00:00.321476 Performance: 31.030 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-08 16:00:40,734 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 110.73 -5281.7 12136 -17418 -17418 3.8088 3.6572 2.2066 1.7927e+05 2024-05-08 16:01:18,060 INFO [main.py:798]
{rank 0/64} MD step = 140700 step time: 00:00:00.332352 Performance: 31.033 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-08 16:01:29,449 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 109.07 -5364.3 11954 -17318 -17318 3.8098 3.6598 2.2073 1.7943e+05 2024-05-08 16:02:08,949 INFO [main.py:798]
{rank 0/64} MD step = 140800 step time: 00:00:00.409432 Performance: 31.035 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-08 16:02:18,016 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 111.18 -5427.6 12185 -17613 -17613 3.8114 3.6613 2.2082 1.7951e+05 2024-05-08 16:02:56,775 INFO [main.py:798]
{rank 0/64} MD step = 140900 step time: 00:00:00.379932 Performance: 31.038 ns/day 0.773 hours/ns 1.796 steps/s 2024-05-08 16:03:02,639 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 108.25 -5533.5 11864 -17397 -17397 3.8133 3.6647 2.2093 1.7964e+05 2024-05-08 16:03:38,212 INFO [main.py:798]
{rank 0/64} MD step = 141000 step time: 00:00:00.338394 Performance: 31.044 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-08 16:03:43,634 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141000 28200 110.58 -5336.2 12120 -17456 -17456 3.8158 3.6676 2.2102 1.7975e+05 2024-05-08 16:04:23,354 INFO [main.py:798]
{rank 0/64} MD step = 141100 step time: 00:00:00.357842 Performance: 31.048 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-08 16:04:30,812 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 110.45 -5539.4 12105 -17644 -17644 3.8185 3.6706 2.2109 1.7986e+05 2024-05-08 16:05:08,935 INFO [main.py:798]
{rank 0/64} MD step = 141200 step time: 00:00:00.349781 Performance: 31.052 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-08 16:05:13,838 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141200 28240 110.5 -5289.1 12111 -17400 -17400 3.8189 3.6737 2.2089 1.7999e+05 2024-05-08 16:05:53,443 INFO [main.py:798]
{rank 0/64} MD step = 141300 step time: 00:00:00.362690 Performance: 31.056 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-08 16:06:00,739 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 109.83 -5298.4 12037 -17335 -17335 3.822 3.6778 2.2115 1.8013e+05 2024-05-08 16:06:39,536 INFO [main.py:798]
{rank 0/64} MD step = 141400 step time: 00:00:00.362754 Performance: 31.060 ns/day 0.773 hours/ns 1.797 steps/s 2024-05-08 16:06:45,972 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 108.78 -5352.4 11923 -17275 -17275 3.8226 3.6812 2.2129 1.8028e+05 2024-05-08 16:07:24,909 INFO [main.py:798]
{rank 0/64} MD step = 141500 step time: 00:00:00.362336 Performance: 31.064 ns/day 0.773 hours/ns 1.798 steps/s 2024-05-08 16:07:34,659 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 109.62 -5504 12015 -17519 -17519 3.8245 3.6839 2.2151 1.8038e+05 2024-05-08 16:08:11,362 INFO [main.py:798]
{rank 0/64} MD step = 141600 step time: 00:00:00.373978 Performance: 31.068 ns/day 0.773 hours/ns 1.798 steps/s 2024-05-08 16:08:20,758 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141600 28320 109.56 -5691.8 12008 -17700 -17700 3.8263 3.685 2.215 1.8049e+05 2024-05-08 16:08:58,593 INFO [main.py:798]
{rank 0/64} MD step = 141700 step time: 00:00:00.392749 Performance: 31.071 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-08 16:09:13,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141700 28340 111.03 -5261.9 12169 -17431 -17431 3.8287 3.6901 2.2154 1.8066e+05 2024-05-08 16:09:51,496 INFO [main.py:798]
{rank 0/64} MD step = 141800 step time: 00:00:00.402224 Performance: 31.072 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-08 16:10:22,193 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 110.48 -5628.2 12108 -17737 -17737 3.8315 3.6907 2.2146 1.8074e+05 2024-05-08 16:10:59,519 INFO [main.py:798]
{rank 0/64} MD step = 141900 step time: 00:00:00.357583 Performance: 31.067 ns/day 0.773 hours/ns 1.798 steps/s 2024-05-08 16:11:10,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 141900 28380 111.68 -5276.3 12240 -17516 -17516 3.8336 3.6941 2.2157 1.809e+05 2024-05-08 16:11:51,851 INFO [main.py:798]
{rank 0/64} MD step = 142000 step time: 00:00:00.353613 Performance: 31.068 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-08 16:12:00,301 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142000 28400 111.09 -5205.7 12175 -17381 -17381 3.8361 3.6973 2.2178 1.8102e+05 2024-05-08 16:12:37,994 INFO [main.py:798]
{rank 0/64} MD step = 142100 step time: 00:00:00.347993 Performance: 31.072 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-08 16:12:45,156 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 110.42 -5308.2 12102 -17410 -17410 3.8369 3.7027 2.2208 1.8115e+05 2024-05-08 16:13:22,893 INFO [main.py:798]
{rank 0/64} MD step = 142200 step time: 00:00:00.358982 Performance: 31.076 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-08 16:13:29,122 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 109.99 -5268.3 12055 -17323 -17323 3.8388 3.7048 2.2204 1.8127e+05 2024-05-08 16:14:07,010 INFO [main.py:798]
{rank 0/64} MD step = 142300 step time: 00:00:00.386409 Performance: 31.081 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-08 16:14:17,002 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 109.47 -5290.3 11998 -17288 -17288 3.8401 3.7066 2.2196 1.8145e+05 2024-05-08 16:14:56,356 INFO [main.py:798]
{rank 0/64} MD step = 142400 step time: 00:00:00.404379 Performance: 31.083 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-08 16:15:08,852 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142400 28480 108.61 -5387 11904 -17291 -17291 3.8411 3.7092 2.2212 1.8152e+05 2024-05-08 16:15:47,954 INFO [main.py:798]
{rank 0/64} MD step = 142500 step time: 00:00:00.359637 Performance: 31.085 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-08 16:15:54,124 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 142500 28500 110.57 -5355.6 12118 -17474 -17474 3.8443 3.7123 2.2235 1.8163e+05 2024-05-08 16:16:31,332 INFO [main.py:798]
{rank 0/64} MD step = 142600 step time: 00:00:00.336778 Performance: 31.090 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-08 16:17:20,650 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 109.71 -5250.2 12025 -17275 -17275 3.8456 3.7162 2.2241 1.818e+05 2024-05-08 16:17:57,772 INFO [main.py:798]
{rank 0/64} MD step = 142700 step time: 00:00:00.364395 Performance: 31.078 ns/day 0.772 hours/ns 1.798 steps/s 2024-05-08 16:18:04,458 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 111.49 -5068.2 12219 -17288 -17288 3.8481 3.7209 2.2256 1.8191e+05 2024-05-08 16:18:42,913 INFO [main.py:798]
{rank 0/64} MD step = 142800 step time: 00:00:00.343770 Performance: 31.082 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-08 16:18:51,145 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 110.7 -5224.2 12133 -17357 -17357 3.8487 3.7223 2.224 1.8207e+05 2024-05-08 16:19:30,337 INFO [main.py:798]
{rank 0/64} MD step = 142900 step time: 00:00:00.354284 Performance: 31.085 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-08 16:19:42,139 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 109.23 -5322.7 11971 -17294 -17294 3.8527 3.7251 2.2263 1.8222e+05 2024-05-08 16:20:20,103 INFO [main.py:798]
{rank 0/64} MD step = 143000 step time: 00:00:00.359062 Performance: 31.087 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-08 16:20:25,401 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 109.91 -5396.2 12046 -17442 -17442 3.8542 3.727 2.2269 1.8232e+05 2024-05-08 16:21:05,097 INFO [main.py:798]
{rank 0/64} MD step = 143100 step time: 00:00:00.367264 Performance: 31.091 ns/day 0.772 hours/ns 1.799 steps/s 2024-05-08 16:21:11,092 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 110.3 -5465.5 12089 -17554 -17554 3.8574 3.7294 2.2272 1.8243e+05 2024-05-08 16:21:49,798 INFO [main.py:798]
{rank 0/64} MD step = 143200 step time: 00:00:00.405466 Performance: 31.096 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-08 16:22:04,182 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 107.92 -5652.4 11828 -17481 -17481 3.8599 3.7331 2.2286 1.8258e+05 2024-05-08 16:22:40,690 INFO [main.py:798]
{rank 0/64} MD step = 143300 step time: 00:00:00.356161 Performance: 31.097 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-08 16:22:47,720 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 109.23 -5347.9 11972 -17320 -17320 3.8612 3.7353 2.2305 1.8267e+05 2024-05-08 16:23:24,716 INFO [main.py:798]
{rank 0/64} MD step = 143400 step time: 00:00:00.360442 Performance: 31.102 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-08 16:23:32,599 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 111.3 -4994.7 12198 -17193 -17193 3.8637 3.7383 2.2307 1.828e+05 2024-05-08 16:24:09,862 INFO [main.py:798]
{rank 0/64} MD step = 143500 step time: 00:00:00.354169 Performance: 31.106 ns/day 0.772 hours/ns 1.800 steps/s 2024-05-08 16:24:15,297 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 109.2 -5254.2 11968 -17223 -17223 3.8653 3.7395 2.2311 1.8293e+05 2024-05-08 16:24:54,280 INFO [main.py:798]
{rank 0/64} MD step = 143600 step time: 00:00:00.334585 Performance: 31.110 ns/day 0.771 hours/ns 1.800 steps/s 2024-05-08 16:25:00,713 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 110.32 -5050.8 12091 -17142 -17142 3.8696 3.7426 2.2322 1.8305e+05 2024-05-08 16:25:39,784 INFO [main.py:798]
{rank 0/64} MD step = 143700 step time: 00:00:00.360583 Performance: 31.114 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-08 16:25:46,382 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 108.05 -5433.3 11843 -17276 -17276 3.8704 3.7462 2.233 1.8315e+05 2024-05-08 16:26:24,269 INFO [main.py:798]
{rank 0/64} MD step = 143800 step time: 00:00:00.345184 Performance: 31.119 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-08 16:26:30,504 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 110.94 -4932.9 12159 -17092 -17092 3.8728 3.7489 2.2335 1.8326e+05 2024-05-08 16:27:10,336 INFO [main.py:798]
{rank 0/64} MD step = 143900 step time: 00:00:00.408104 Performance: 31.122 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-08 16:27:15,954 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 109.38 -5133.4 11988 -17122 -17122 3.8759 3.7503 2.2349 1.8337e+05 2024-05-08 16:27:52,993 INFO [main.py:798]
{rank 0/64} MD step = 144000 step time: 00:00:00.345062 Performance: 31.127 ns/day 0.771 hours/ns 1.801 steps/s 2024-05-08 16:28:03,556 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 108.98 -5120.2 11944 -17064 -17064 3.8795 3.7532 2.2371 1.8356e+05 2024-05-08 16:28:40,366 INFO [main.py:798]
{rank 0/64} MD step = 144100 step time: 00:00:00.363067 Performance: 31.130 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-08 16:28:46,239 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 109.53 -5221 12005 -17226 -17226 3.8812 3.7564 2.2372 1.8364e+05 2024-05-08 16:29:24,029 INFO [main.py:798]
{rank 0/64} MD step = 144200 step time: 00:00:00.395734 Performance: 31.135 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-08 16:29:30,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 144200 28840 111.31 -4682.4 12200 -16882 -16882 3.8836 3.7584 2.2369 1.8378e+05 2024-05-08 16:30:07,971 INFO [main.py:798]
{rank 0/64} MD step = 144300 step time: 00:00:00.412882 Performance: 31.139 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-08 16:30:13,917 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 110.89 -4907.4 12154 -17061 -17061 3.8859 3.7624 2.2364 1.8385e+05 2024-05-08 16:30:49,990 INFO [main.py:798]
{rank 0/64} MD step = 144400 step time: 00:00:00.362446 Performance: 31.145 ns/day 0.771 hours/ns 1.802 steps/s 2024-05-08 16:30:57,848 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 111.94 -4700.4 12269 -16969 -16969 3.8851 3.7649 2.2364 1.8397e+05 2024-05-08 16:31:33,617 INFO [main.py:798]
{rank 0/64} MD step = 144500 step time: 00:00:00.360124 Performance: 31.149 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-08 16:31:39,747 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 109.22 -5113.2 11970 -17083 -17083 3.8866 3.7687 2.2395 1.8406e+05 2024-05-08 16:32:18,750 INFO [main.py:798]
{rank 0/64} MD step = 144600 step time: 00:00:00.394634 Performance: 31.153 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-08 16:32:25,564 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 109.53 -5078.2 12004 -17082 -17082 3.8883 3.7707 2.2407 1.8418e+05 2024-05-08 16:33:02,541 INFO [main.py:798]
{rank 0/64} MD step = 144700 step time: 00:00:00.365769 Performance: 31.158 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-08 16:33:08,586 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 110.22 -4968.3 12080 -17048 -17048 3.89 3.7712 2.2429 1.8433e+05 2024-05-08 16:33:50,460 INFO [main.py:798]
{rank 0/64} MD step = 144800 step time: 00:00:00.354364 Performance: 31.161 ns/day 0.770 hours/ns 1.803 steps/s 2024-05-08 16:33:56,011 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 111.12 -4901.7 12179 -17081 -17081 3.8944 3.7732 2.2455 1.8446e+05 2024-05-08 16:34:34,798 INFO [main.py:798]
{rank 0/64} MD step = 144900 step time: 00:00:00.354718 Performance: 31.165 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-08 16:34:40,950 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 107.89 -5545.7 11825 -17371 -17371 3.8954 3.7759 2.2448 1.8456e+05 2024-05-08 16:35:20,512 INFO [main.py:798]
{rank 0/64} MD step = 145000 step time: 00:00:00.399296 Performance: 31.169 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-08 16:35:25,919 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 145000 29000 109.25 -5387 11973 -17361 -17361 3.8987 3.779 2.2479 1.8462e+05 2024-05-08 16:36:03,113 INFO [main.py:798]
{rank 0/64} MD step = 145100 step time: 00:00:00.403996 Performance: 31.174 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-08 16:36:08,781 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 111.18 -4986.5 12186 -17172 -17172 3.9014 3.7816 2.2496 1.8476e+05 2024-05-08 16:36:47,781 INFO [main.py:798]
{rank 0/64} MD step = 145200 step time: 00:00:00.418067 Performance: 31.178 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-08 16:36:56,652 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 109.77 -5213.3 12031 -17244 -17244 3.9047 3.7862 2.2525 1.8488e+05 2024-05-08 16:37:33,672 INFO [main.py:798]
{rank 0/64} MD step = 145300 step time: 00:00:00.379863 Performance: 31.182 ns/day 0.770 hours/ns 1.804 steps/s 2024-05-08 16:37:39,961 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 110.2 -5396.1 12078 -17474 -17474 3.9056 3.7885 2.2551 1.8499e+05 2024-05-08 16:38:17,441 INFO [main.py:798]
{rank 0/64} MD step = 145400 step time: 00:00:00.379442 Performance: 31.186 ns/day 0.770 hours/ns 1.805 steps/s 2024-05-08 16:38:26,194 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 111.37 -5304.2 12207 -17511 -17511 3.9063 3.7909 2.2569 1.851e+05 2024-05-08 16:39:04,670 INFO [main.py:798]
{rank 0/64} MD step = 145500 step time: 00:00:00.347741 Performance: 31.189 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-08 16:39:11,494 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 110.12 -5352.6 12069 -17422 -17422 3.9096 3.7946 2.2578 1.8527e+05 2024-05-08 16:39:49,454 INFO [main.py:798]
{rank 0/64} MD step = 145600 step time: 00:00:00.379198 Performance: 31.194 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-08 16:39:55,908 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 110.47 -5017.5 12107 -17125 -17125 3.9124 3.7981 2.2585 1.854e+05 2024-05-08 16:40:35,723 INFO [main.py:798]
{rank 0/64} MD step = 145700 step time: 00:00:00.373787 Performance: 31.197 ns/day 0.769 hours/ns 1.805 steps/s 2024-05-08 16:40:42,096 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 109.59 -5335.6 12011 -17347 -17347 3.9135 3.8003 2.2599 1.8553e+05 2024-05-08 16:41:20,930 INFO [main.py:798]
{rank 0/64} MD step = 145800 step time: 00:00:00.407306 Performance: 31.201 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-08 16:41:29,763 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 111.96 -5338.7 12271 -17610 -17610 3.9156 3.8013 2.2619 1.8563e+05 2024-05-08 16:42:06,496 INFO [main.py:798]
{rank 0/64} MD step = 145900 step time: 00:00:00.389822 Performance: 31.205 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-08 16:42:13,947 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 110.47 -5375.8 12107 -17483 -17483 3.9164 3.8014 2.2644 1.8576e+05 2024-05-08 16:42:51,103 INFO [main.py:798]
{rank 0/64} MD step = 146000 step time: 00:00:00.409131 Performance: 31.209 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-08 16:42:57,337 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 111.43 -5531.1 12212 -17744 -17744 3.9183 3.805 2.2663 1.8586e+05 2024-05-08 16:43:33,855 INFO [main.py:798]
{rank 0/64} MD step = 146100 step time: 00:00:00.372356 Performance: 31.214 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-08 16:43:43,646 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 109.57 -5669.3 12009 -17678 -17678 3.919 3.8078 2.2672 1.86e+05 2024-05-08 16:44:25,414 INFO [main.py:798]
{rank 0/64} MD step = 146200 step time: 00:00:00.436019 Performance: 31.215 ns/day 0.769 hours/ns 1.806 steps/s 2024-05-08 16:44:32,563 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 109.85 -5498.1 12039 -17537 -17537 3.9192 3.8119 2.268 1.8617e+05 2024-05-08 16:45:10,104 INFO [main.py:798]
{rank 0/64} MD step = 146300 step time: 00:00:00.395171 Performance: 31.219 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-08 16:45:18,470 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 110.9 -5316.3 12155 -17471 -17471 3.9235 3.8166 2.2695 1.8627e+05 2024-05-08 16:45:58,462 INFO [main.py:798]
{rank 0/64} MD step = 146400 step time: 00:00:00.416666 Performance: 31.222 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-08 16:46:05,227 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 110.94 -5606.8 12159 -17766 -17766 3.9261 3.8168 2.2695 1.864e+05 2024-05-08 16:46:42,036 INFO [main.py:798]
{rank 0/64} MD step = 146500 step time: 00:00:00.396422 Performance: 31.227 ns/day 0.769 hours/ns 1.807 steps/s 2024-05-08 16:46:48,027 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 108.54 -5771.1 11896 -17667 -17667 3.9271 3.8196 2.2715 1.8652e+05 2024-05-08 16:47:25,091 INFO [main.py:798]
{rank 0/64} MD step = 146600 step time: 00:00:00.377329 Performance: 31.231 ns/day 0.768 hours/ns 1.807 steps/s 2024-05-08 16:47:32,197 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 110.07 -5630.5 12064 -17694 -17694 3.9298 3.8229 2.2721 1.8666e+05 2024-05-08 16:48:10,702 INFO [main.py:798]
{rank 0/64} MD step = 146700 step time: 00:00:00.406303 Performance: 31.235 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-08 16:48:16,547 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 111.24 -5759.1 12192 -17951 -17951 3.9318 3.827 2.2722 1.8674e+05 2024-05-08 16:48:55,599 INFO [main.py:798]
{rank 0/64} MD step = 146800 step time: 00:00:00.378845 Performance: 31.239 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-08 16:49:02,207 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 109.5 -5667.4 12002 -17669 -17669 3.9327 3.8286 2.2734 1.869e+05 2024-05-08 16:49:39,556 INFO [main.py:798]
{rank 0/64} MD step = 146900 step time: 00:00:00.387743 Performance: 31.243 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-08 16:49:47,401 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 109.01 -5809.2 11948 -17757 -17757 3.9347 3.8311 2.2731 1.8703e+05 2024-05-08 16:50:24,878 INFO [main.py:798]
{rank 0/64} MD step = 147000 step time: 00:00:00.396542 Performance: 31.247 ns/day 0.768 hours/ns 1.808 steps/s 2024-05-08 16:50:30,967 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 110.66 -5515.5 12128 -17644 -17644 3.9369 3.836 2.2735 1.8712e+05 2024-05-08 16:51:08,202 INFO [main.py:798]
{rank 0/64} MD step = 147100 step time: 00:00:00.397471 Performance: 31.252 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-08 16:51:14,592 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 110.43 -5630.5 12104 -17734 -17734 3.9403 3.8402 2.2762 1.8723e+05 2024-05-08 16:51:51,758 INFO [main.py:798]
{rank 0/64} MD step = 147200 step time: 00:00:00.368386 Performance: 31.256 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-08 16:52:00,726 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 109.27 -5666.2 11976 -17642 -17642 3.9447 3.8425 2.2789 1.8737e+05 2024-05-08 16:52:40,574 INFO [main.py:798]
{rank 0/64} MD step = 147300 step time: 00:00:00.389238 Performance: 31.259 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-08 16:52:48,652 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 111.3 -5458.9 12199 -17658 -17658 3.9461 3.848 2.2792 1.8749e+05 2024-05-08 16:53:27,304 INFO [main.py:798]
{rank 0/64} MD step = 147400 step time: 00:00:00.359873 Performance: 31.262 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-08 16:53:33,612 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 109.52 -5652.6 12004 -17656 -17656 3.9473 3.8503 2.2812 1.876e+05 2024-05-08 16:54:11,486 INFO [main.py:798]
{rank 0/64} MD step = 147500 step time: 00:00:00.369141 Performance: 31.266 ns/day 0.768 hours/ns 1.809 steps/s 2024-05-08 16:54:19,049 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 109.91 -5739 12046 -17785 -17785 3.9507 3.8556 2.2829 1.8771e+05 2024-05-08 16:54:55,888 INFO [main.py:798]
{rank 0/64} MD step = 147600 step time: 00:00:00.369583 Performance: 31.271 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-08 16:55:02,431 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 147600 29520 110.63 -5624.5 12125 -17750 -17750 3.9517 3.8594 2.284 1.878e+05 2024-05-08 16:55:41,411 INFO [main.py:798]
{rank 0/64} MD step = 147700 step time: 00:00:00.380940 Performance: 31.274 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-08 16:55:48,286 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 110.29 -5612.6 12088 -17701 -17701 3.9552 3.8632 2.2842 1.8791e+05 2024-05-08 16:56:28,404 INFO [main.py:798]
{rank 0/64} MD step = 147800 step time: 00:00:00.385385 Performance: 31.277 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-08 16:56:35,612 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 110.11 -5802.3 12068 -17870 -17870 3.9561 3.8667 2.2871 1.8805e+05 2024-05-08 16:57:11,044 INFO [main.py:798]
{rank 0/64} MD step = 147900 step time: 00:00:00.345541 Performance: 31.282 ns/day 0.767 hours/ns 1.810 steps/s 2024-05-08 16:57:17,389 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 109.17 -5884.5 11965 -17849 -17849 3.9581 3.8693 2.2894 1.8816e+05 2024-05-08 16:57:54,789 INFO [main.py:798]
{rank 0/64} MD step = 148000 step time: 00:00:00.385299 Performance: 31.287 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-08 16:58:02,524 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 110.82 -5375.9 12146 -17522 -17522 3.9601 3.8733 2.2897 1.8828e+05 2024-05-08 16:58:39,655 INFO [main.py:798]
{rank 0/64} MD step = 148100 step time: 00:00:00.379290 Performance: 31.291 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-08 16:58:45,181 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 110.1 -5689.2 12068 -17757 -17757 3.9625 3.8775 2.291 1.884e+05 2024-05-08 16:59:22,638 INFO [main.py:798]
{rank 0/64} MD step = 148200 step time: 00:00:00.399081 Performance: 31.295 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-08 16:59:32,386 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 109.52 -5575.7 12004 -17579 -17579 3.9653 3.8819 2.2926 1.885e+05 2024-05-08 17:00:09,577 INFO [main.py:798]
{rank 0/64} MD step = 148300 step time: 00:00:00.413561 Performance: 31.298 ns/day 0.767 hours/ns 1.811 steps/s 2024-05-08 17:00:15,527 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 108.39 -5544.8 11880 -17424 -17424 3.9679 3.8862 2.2932 1.8864e+05 2024-05-08 17:00:52,562 INFO [main.py:798]
{rank 0/64} MD step = 148400 step time: 00:00:00.389452 Performance: 31.303 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-08 17:00:59,898 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 109.08 -5771 11956 -17727 -17727 3.9718 3.8883 2.295 1.8875e+05 2024-05-08 17:01:39,407 INFO [main.py:798]
{rank 0/64} MD step = 148500 step time: 00:00:00.391145 Performance: 31.306 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-08 17:01:46,061 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 148500 29700 111.01 -5642.3 12167 -17809 -17809 3.974 3.89 2.295 1.8888e+05 2024-05-08 17:02:24,021 INFO [main.py:798]
{rank 0/64} MD step = 148600 step time: 00:00:00.367707 Performance: 31.310 ns/day 0.767 hours/ns 1.812 steps/s 2024-05-08 17:02:29,834 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 107.79 -5954.4 11814 -17768 -17768 3.9765 3.8923 2.2967 1.89e+05 2024-05-08 17:03:06,975 INFO [main.py:798]
{rank 0/64} MD step = 148700 step time: 00:00:00.390514 Performance: 31.315 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-08 17:03:13,752 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 111.32 -5431.9 12201 -17633 -17633 3.978 3.8966 2.2949 1.8912e+05 2024-05-08 17:03:51,026 INFO [main.py:798]
{rank 0/64} MD step = 148800 step time: 00:00:00.388360 Performance: 31.319 ns/day 0.766 hours/ns 1.812 steps/s 2024-05-08 17:03:57,701 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 110.32 -5477.6 12091 -17569 -17569 3.98 3.8995 2.2981 1.8927e+05 2024-05-08 17:04:34,432 INFO [main.py:798]
{rank 0/64} MD step = 148900 step time: 00:00:00.376974 Performance: 31.324 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-08 17:04:41,147 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 110.46 -5654.1 12106 -17760 -17760 3.982 3.902 2.2992 1.894e+05 2024-05-08 17:05:19,089 INFO [main.py:798]
{rank 0/64} MD step = 149000 step time: 00:00:00.346528 Performance: 31.328 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-08 17:05:24,832 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 110.65 -5528.4 12127 -17656 -17656 3.9824 3.9027 2.301 1.8957e+05 2024-05-08 17:06:13,609 INFO [main.py:798]
{rank 0/64} MD step = 149100 step time: 00:00:00.385275 Performance: 31.328 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-08 17:06:20,223 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 111.79 -5351.9 12252 -17604 -17604 3.9825 3.9061 2.3034 1.8967e+05 2024-05-08 17:06:58,417 INFO [main.py:798]
{rank 0/64} MD step = 149200 step time: 00:00:00.331671 Performance: 31.332 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-08 17:07:10,321 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 111.56 -5508 12227 -17735 -17735 3.9837 3.9109 2.3027 1.8979e+05 2024-05-08 17:07:47,276 INFO [main.py:798]
{rank 0/64} MD step = 149300 step time: 00:00:00.348896 Performance: 31.334 ns/day 0.766 hours/ns 1.813 steps/s 2024-05-08 17:07:52,816 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 110.07 -5749.3 12064 -17813 -17813 3.9861 3.9144 2.3038 1.8989e+05 2024-05-08 17:08:30,960 INFO [main.py:798]
{rank 0/64} MD step = 149400 step time: 00:00:00.361648 Performance: 31.339 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-08 17:08:37,799 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 109.38 -5664.9 11988 -17653 -17653 3.987 3.9174 2.3032 1.9005e+05 2024-05-08 17:09:15,322 INFO [main.py:798]
{rank 0/64} MD step = 149500 step time: 00:00:00.331719 Performance: 31.343 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-08 17:09:20,274 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 109.15 -5501.7 11963 -17465 -17465 3.9854 3.9218 2.3045 1.9016e+05 2024-05-08 17:09:59,501 INFO [main.py:798]
{rank 0/64} MD step = 149600 step time: 00:00:00.348472 Performance: 31.347 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-08 17:10:04,824 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 110.11 -5642.5 12068 -17710 -17710 3.987 3.9254 2.3052 1.9028e+05 2024-05-08 17:10:42,027 INFO [main.py:798]
{rank 0/64} MD step = 149700 step time: 00:00:00.337325 Performance: 31.352 ns/day 0.766 hours/ns 1.814 steps/s 2024-05-08 17:10:48,451 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 109.68 -5544.7 12021 -17566 -17566 3.9909 3.9284 2.3066 1.9043e+05 2024-05-08 17:11:26,834 INFO [main.py:798]
{rank 0/64} MD step = 149800 step time: 00:00:00.349007 Performance: 31.356 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-08 17:11:36,315 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 111.22 -5317.6 12190 -17508 -17508 3.9927 3.9304 2.3085 1.9056e+05 2024-05-08 17:12:16,240 INFO [main.py:798]
{rank 0/64} MD step = 149900 step time: 00:00:00.365093 Performance: 31.358 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-08 17:12:22,193 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 111.3 -5539.5 12199 -17738 -17738 3.9952 3.9354 2.3104 1.9067e+05 2024-05-08 17:13:00,505 INFO [main.py:798]
{rank 0/64} MD step = 150000 step time: 00:00:00.339491 Performance: 31.362 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-08 17:13:05,229 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 110.6 -5652.1 12121 -17774 -17774 3.9975 3.9404 2.3121 1.9081e+05 2024-05-08 17:13:44,995 INFO [main.py:798]
{rank 0/64} MD step = 150100 step time: 00:00:00.336026 Performance: 31.366 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-08 17:13:51,339 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 110.84 -5526.1 12148 -17675 -17675 4.0014 3.9435 2.3148 1.9093e+05 2024-05-08 17:14:29,020 INFO [main.py:798]
{rank 0/64} MD step = 150200 step time: 00:00:00.378437 Performance: 31.370 ns/day 0.765 hours/ns 1.815 steps/s 2024-05-08 17:14:35,964 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 110.24 -5652.7 12083 -17736 -17736 4.002 3.9466 2.3172 1.91e+05 2024-05-08 17:15:13,740 INFO [main.py:798]
{rank 0/64} MD step = 150300 step time: 00:00:00.363463 Performance: 31.374 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-08 17:15:21,995 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 109.94 -5831.3 12050 -17881 -17881 4.0043 3.9506 2.3179 1.911e+05 2024-05-08 17:16:03,041 INFO [main.py:798]
{rank 0/64} MD step = 150400 step time: 00:00:00.411604 Performance: 31.376 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-08 17:16:09,607 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 110.22 -5559.8 12080 -17640 -17640 4.0078 3.9547 2.3195 1.9123e+05 2024-05-08 17:16:48,020 INFO [main.py:798]
{rank 0/64} MD step = 150500 step time: 00:00:00.349410 Performance: 31.380 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-08 17:16:54,486 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 110.77 -5460.7 12141 -17602 -17602 4.0102 3.9579 2.3216 1.9135e+05 2024-05-08 17:17:31,663 INFO [main.py:798]
{rank 0/64} MD step = 150600 step time: 00:00:00.364231 Performance: 31.384 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-08 17:17:38,358 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 109.57 -5492.5 12009 -17501 -17501 4.0128 3.9608 2.3221 1.9151e+05 2024-05-08 17:18:17,174 INFO [main.py:798]
{rank 0/64} MD step = 150700 step time: 00:00:00.353198 Performance: 31.388 ns/day 0.765 hours/ns 1.816 steps/s 2024-05-08 17:18:23,348 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 109.22 -5612.1 11970 -17582 -17582 4.0142 3.9658 2.3217 1.9161e+05 2024-05-08 17:19:00,312 INFO [main.py:798]
{rank 0/64} MD step = 150800 step time: 00:00:00.380651 Performance: 31.393 ns/day 0.765 hours/ns 1.817 steps/s 2024-05-08 17:19:07,307 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 108.63 -5718.5 11906 -17624 -17624 4.0153 3.97 2.3231 1.9179e+05 2024-05-08 17:19:44,437 INFO [main.py:798]
{rank 0/64} MD step = 150900 step time: 00:00:00.375445 Performance: 31.397 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-08 17:19:52,473 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 111.09 -5611.7 12175 -17787 -17787 4.0158 3.9732 2.3247 1.919e+05 2024-05-08 17:20:31,754 INFO [main.py:798]
{rank 0/64} MD step = 151000 step time: 00:00:00.408816 Performance: 31.400 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-08 17:20:36,422 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 109.36 -5646.5 11986 -17632 -17632 4.0189 3.976 2.3241 1.9202e+05 2024-05-08 17:21:14,851 INFO [main.py:798]
{rank 0/64} MD step = 151100 step time: 00:00:00.350255 Performance: 31.404 ns/day 0.764 hours/ns 1.817 steps/s 2024-05-08 17:21:22,195 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 110.63 -5567.7 12125 -17692 -17692 4.0221 3.9796 2.3253 1.9211e+05 2024-05-08 17:22:01,916 INFO [main.py:798]
{rank 0/64} MD step = 151200 step time: 00:00:00.397234 Performance: 31.407 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-08 17:22:07,968 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 110.61 -5583.2 12123 -17706 -17706 4.0234 3.983 2.3271 1.9224e+05 2024-05-08 17:22:45,171 INFO [main.py:798]
{rank 0/64} MD step = 151300 step time: 00:00:00.382934 Performance: 31.412 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-08 17:22:54,279 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 110.73 -5637.5 12136 -17773 -17773 4.0241 3.9856 2.3285 1.9239e+05 2024-05-08 17:23:31,673 INFO [main.py:798]
{rank 0/64} MD step = 151400 step time: 00:00:00.362568 Performance: 31.415 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-08 17:23:36,710 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 109.12 -5728.4 11959 -17688 -17688 4.024 3.9881 2.3307 1.925e+05 2024-05-08 17:24:15,605 INFO [main.py:798]
{rank 0/64} MD step = 151500 step time: 00:00:00.375151 Performance: 31.419 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-08 17:24:22,482 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 111.8 -5395.9 12254 -17650 -17650 4.0253 3.9915 2.3329 1.9259e+05 2024-05-08 17:25:02,100 INFO [main.py:798]
{rank 0/64} MD step = 151600 step time: 00:00:00.391737 Performance: 31.422 ns/day 0.764 hours/ns 1.818 steps/s 2024-05-08 17:25:11,472 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 110.63 -5557.6 12125 -17683 -17683 4.0266 3.9942 2.3335 1.9271e+05 2024-05-08 17:25:49,041 INFO [main.py:798]
{rank 0/64} MD step = 151700 step time: 00:00:00.398496 Performance: 31.425 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-08 17:25:56,468 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 109.8 -5697.1 12035 -17732 -17732 4.0295 3.9967 2.3373 1.9283e+05 2024-05-08 17:26:34,524 INFO [main.py:798]
{rank 0/64} MD step = 151800 step time: 00:00:00.389414 Performance: 31.429 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-08 17:26:42,258 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 151800 30360 109.89 -5738.2 12044 -17782 -17782 4.0308 4 2.3387 1.9294e+05 2024-05-08 17:27:20,723 INFO [main.py:798]
{rank 0/64} MD step = 151900 step time: 00:00:00.382966 Performance: 31.432 ns/day 0.764 hours/ns 1.819 steps/s 2024-05-08 17:27:25,704 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 110.88 -5485.7 12153 -17638 -17638 4.0334 4.004 2.3389 1.9309e+05 2024-05-08 17:28:04,693 INFO [main.py:798]
{rank 0/64} MD step = 152000 step time: 00:00:00.366574 Performance: 31.436 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-08 17:28:12,142 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 109.16 -5414.9 11965 -17380 -17380 4.0358 4.0082 2.3392 1.9323e+05 2024-05-08 17:28:49,782 INFO [main.py:798]
{rank 0/64} MD step = 152100 step time: 00:00:00.370728 Performance: 31.440 ns/day 0.763 hours/ns 1.819 steps/s 2024-05-08 17:28:55,520 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 112.02 -5319.4 12278 -17597 -17597 4.038 4.0134 2.3409 1.9334e+05 2024-05-08 17:29:31,706 INFO [main.py:798]
{rank 0/64} MD step = 152200 step time: 00:00:00.391980 Performance: 31.445 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-08 17:29:39,228 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 110.18 -5620.9 12076 -17697 -17697 4.0404 4.0159 2.344 1.9344e+05 2024-05-08 17:30:18,154 INFO [main.py:798]
{rank 0/64} MD step = 152300 step time: 00:00:00.363741 Performance: 31.448 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-08 17:30:35,904 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 109.67 -5847.1 12020 -17867 -17867 4.0422 4.0186 2.3444 1.936e+05 2024-05-08 17:31:12,622 INFO [main.py:798]
{rank 0/64} MD step = 152400 step time: 00:00:00.409581 Performance: 31.448 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-08 17:31:19,257 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 110.23 -5631.5 12081 -17712 -17712 4.0456 4.0223 2.3481 1.9372e+05 2024-05-08 17:31:56,617 INFO [main.py:798]
{rank 0/64} MD step = 152500 step time: 00:00:00.387482 Performance: 31.452 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-08 17:32:03,550 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 112.26 -5551.6 12304 -17855 -17855 4.0495 4.0269 2.3486 1.9384e+05 2024-05-08 17:32:42,077 INFO [main.py:798]
{rank 0/64} MD step = 152600 step time: 00:00:00.403583 Performance: 31.456 ns/day 0.763 hours/ns 1.820 steps/s 2024-05-08 17:32:50,009 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 109.19 -5930.1 11967 -17897 -17897 4.0515 4.0291 2.3497 1.9395e+05 2024-05-08 17:33:28,983 INFO [main.py:798]
{rank 0/64} MD step = 152700 step time: 00:00:00.378649 Performance: 31.459 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-08 17:33:34,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 152700 30540 108.87 -6053.6 11932 -17986 -17986 4.0543 4.0324 2.3504 1.9404e+05 2024-05-08 17:34:12,062 INFO [main.py:798]
{rank 0/64} MD step = 152800 step time: 00:00:00.392226 Performance: 31.463 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-08 17:34:18,282 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 109.61 -5890.6 12013 -17904 -17904 4.056 4.0355 2.3532 1.9417e+05 2024-05-08 17:34:56,125 INFO [main.py:798]
{rank 0/64} MD step = 152900 step time: 00:00:00.392397 Performance: 31.467 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-08 17:35:01,502 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 110.28 -5642.3 12087 -17729 -17729 4.0564 4.0383 2.3548 1.9431e+05 2024-05-08 17:35:38,913 INFO [main.py:798]
{rank 0/64} MD step = 153000 step time: 00:00:00.393381 Performance: 31.472 ns/day 0.763 hours/ns 1.821 steps/s 2024-05-08 17:35:43,556 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 109.05 -5943.9 11952 -17896 -17896 4.0593 4.0419 2.3558 1.944e+05 2024-05-08 17:36:22,254 INFO [main.py:798]
{rank 0/64} MD step = 153100 step time: 00:00:00.377704 Performance: 31.476 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-08 17:36:29,757 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 110.37 -5936.9 12097 -18034 -18034 4.062 4.0429 2.3568 1.9454e+05 2024-05-08 17:37:07,504 INFO [main.py:798]
{rank 0/64} MD step = 153200 step time: 00:00:00.372796 Performance: 31.480 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-08 17:37:13,895 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 110.05 -5778.1 12062 -17840 -17840 4.0651 4.0457 2.3579 1.9469e+05 2024-05-08 17:37:50,642 INFO [main.py:798]
{rank 0/64} MD step = 153300 step time: 00:00:00.336150 Performance: 31.484 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-08 17:37:57,731 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 110.28 -5878.6 12087 -17966 -17966 4.0664 4.0491 2.3581 1.9481e+05 2024-05-08 17:38:35,975 INFO [main.py:798]
{rank 0/64} MD step = 153400 step time: 00:00:00.374887 Performance: 31.488 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-08 17:38:41,854 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 109.73 -5845.7 12027 -17872 -17872 4.0699 4.0535 2.3585 1.9491e+05 2024-05-08 17:39:20,637 INFO [main.py:798]
{rank 0/64} MD step = 153500 step time: 00:00:00.382942 Performance: 31.492 ns/day 0.762 hours/ns 1.822 steps/s 2024-05-08 17:39:25,077 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 111.12 -5699.6 12179 -17878 -17878 4.0716 4.0575 2.3602 1.9505e+05 2024-05-08 17:40:05,076 INFO [main.py:798]
{rank 0/64} MD step = 153600 step time: 00:00:00.389917 Performance: 31.496 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-08 17:40:11,529 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 110.54 -5784.2 12115 -17899 -17899 4.0727 4.0611 2.3598 1.9519e+05 2024-05-08 17:40:50,560 INFO [main.py:798]
{rank 0/64} MD step = 153700 step time: 00:00:00.401905 Performance: 31.499 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-08 17:40:55,956 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 109.76 -5810.7 12030 -17841 -17841 4.0747 4.0638 2.3611 1.9533e+05 2024-05-08 17:41:34,659 INFO [main.py:798]
{rank 0/64} MD step = 153800 step time: 00:00:00.375080 Performance: 31.503 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-08 17:41:42,735 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 108.81 -6026.6 11926 -17952 -17952 4.0776 4.0679 2.3635 1.9544e+05 2024-05-08 17:42:21,034 INFO [main.py:798]
{rank 0/64} MD step = 153900 step time: 00:00:00.404719 Performance: 31.506 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-08 17:42:27,061 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 109.89 -5815 12044 -17859 -17859 4.0805 4.07 2.3667 1.9556e+05 2024-05-08 17:43:06,421 INFO [main.py:798]
{rank 0/64} MD step = 154000 step time: 00:00:00.396519 Performance: 31.510 ns/day 0.762 hours/ns 1.823 steps/s 2024-05-08 17:43:13,219 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 109.81 -5633.8 12035 -17669 -17669 4.0821 4.0716 2.3679 1.9568e+05 2024-05-08 17:43:49,935 INFO [main.py:798]
{rank 0/64} MD step = 154100 step time: 00:00:00.358730 Performance: 31.514 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-08 17:43:58,255 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 109.67 -5705.9 12020 -17726 -17726 4.0858 4.0732 2.3687 1.9581e+05 2024-05-08 17:44:37,735 INFO [main.py:798]
{rank 0/64} MD step = 154200 step time: 00:00:00.387454 Performance: 31.517 ns/day 0.762 hours/ns 1.824 steps/s 2024-05-08 17:44:45,338 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 109.69 -5772 12022 -17794 -17794 4.087 4.077 2.3705 1.9596e+05 2024-05-08 17:45:22,338 INFO [main.py:798]
{rank 0/64} MD step = 154300 step time: 00:00:00.337380 Performance: 31.520 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-08 17:45:28,182 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 109.87 -5597.9 12042 -17640 -17640 4.0892 4.08 2.37 1.9608e+05 2024-05-08 17:46:06,548 INFO [main.py:798]
{rank 0/64} MD step = 154400 step time: 00:00:00.341454 Performance: 31.524 ns/day 0.761 hours/ns 1.824 steps/s 2024-05-08 17:46:11,739 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 110.35 -5665.3 12095 -17760 -17760 4.0917 4.0811 2.371 1.9614e+05 2024-05-08 17:46:50,297 INFO [main.py:798]
{rank 0/64} MD step = 154500 step time: 00:00:00.355951 Performance: 31.529 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-08 17:46:56,674 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 110.37 -5720.6 12097 -17817 -17817 4.094 4.0829 2.3719 1.9628e+05 2024-05-08 17:47:33,427 INFO [main.py:798]
{rank 0/64} MD step = 154600 step time: 00:00:00.378115 Performance: 31.533 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-08 17:47:42,877 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154600 30920 109.81 -5835.1 12035 -17870 -17870 4.0978 4.084 2.3752 1.9636e+05 2024-05-08 17:48:20,720 INFO [main.py:798]
{rank 0/64} MD step = 154700 step time: 00:00:00.400499 Performance: 31.536 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-08 17:48:26,826 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 109.96 -5669.7 12052 -17722 -17722 4.099 4.0881 2.3759 1.9652e+05 2024-05-08 17:49:06,168 INFO [main.py:798]
{rank 0/64} MD step = 154800 step time: 00:00:00.392476 Performance: 31.539 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-08 17:49:12,986 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 110.87 -5472 12152 -17624 -17624 4.1007 4.0911 2.3777 1.9665e+05 2024-05-08 17:49:50,202 INFO [main.py:798]
{rank 0/64} MD step = 154900 step time: 00:00:00.390252 Performance: 31.543 ns/day 0.761 hours/ns 1.825 steps/s 2024-05-08 17:49:56,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 154900 30980 110.26 -5581.4 12085 -17667 -17667 4.1031 4.096 2.3783 1.9677e+05 2024-05-08 17:50:33,296 INFO [main.py:798]
{rank 0/64} MD step = 155000 step time: 00:00:00.394895 Performance: 31.547 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-08 17:50:40,037 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 109.62 -5666.2 12014 -17681 -17681 4.1044 4.0986 2.3801 1.9694e+05 2024-05-08 17:51:16,886 INFO [main.py:798]
{rank 0/64} MD step = 155100 step time: 00:00:00.366480 Performance: 31.552 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-08 17:51:25,672 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 110.83 -5538.2 12147 -17685 -17685 4.1061 4.1011 2.3789 1.9707e+05 2024-05-08 17:52:04,548 INFO [main.py:798]
{rank 0/64} MD step = 155200 step time: 00:00:00.383789 Performance: 31.554 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-08 17:52:11,654 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 109 -5895.7 11947 -17842 -17842 4.1078 4.1049 2.3802 1.9717e+05 2024-05-08 17:52:49,131 INFO [main.py:798]
{rank 0/64} MD step = 155300 step time: 00:00:00.418058 Performance: 31.558 ns/day 0.761 hours/ns 1.826 steps/s 2024-05-08 17:52:56,417 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 110.95 -5451.9 12160 -17612 -17612 4.1091 4.1081 2.3831 1.9732e+05 2024-05-08 17:53:33,267 INFO [main.py:798]
{rank 0/64} MD step = 155400 step time: 00:00:00.409993 Performance: 31.562 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-08 17:53:40,176 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 109.37 -5583.8 11987 -17570 -17570 4.1105 4.1117 2.3825 1.9746e+05 2024-05-08 17:54:18,830 INFO [main.py:798]
{rank 0/64} MD step = 155500 step time: 00:00:00.382470 Performance: 31.565 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-08 17:54:26,641 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 111.28 -5508.3 12196 -17705 -17705 4.1133 4.1158 2.3825 1.9757e+05 2024-05-08 17:55:04,226 INFO [main.py:798]
{rank 0/64} MD step = 155600 step time: 00:00:00.373123 Performance: 31.569 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-08 17:55:10,902 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155600 31120 109.75 -5538.3 12028 -17567 -17567 4.1163 4.1188 2.3848 1.9772e+05 2024-05-08 17:55:46,588 INFO [main.py:798]
{rank 0/64} MD step = 155700 step time: 00:00:00.379385 Performance: 31.573 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-08 17:55:53,424 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 109.21 -5409.3 11970 -17379 -17379 4.1173 4.122 2.3866 1.9788e+05 2024-05-08 17:56:31,188 INFO [main.py:798]
{rank 0/64} MD step = 155800 step time: 00:00:00.430316 Performance: 31.577 ns/day 0.760 hours/ns 1.827 steps/s 2024-05-08 17:56:39,473 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 155800 31160 111.17 -5562.3 12184 -17746 -17746 4.1195 4.1262 2.3896 1.9796e+05 2024-05-08 17:57:16,268 INFO [main.py:798]
{rank 0/64} MD step = 155900 step time: 00:00:00.395336 Performance: 31.581 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-08 17:57:23,096 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 110.55 -5470.5 12117 -17587 -17587 4.1236 4.1293 2.39 1.9808e+05 2024-05-08 17:58:01,268 INFO [main.py:798]
{rank 0/64} MD step = 156000 step time: 00:00:00.407420 Performance: 31.584 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-08 17:58:12,303 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 110.67 -5541.1 12130 -17671 -17671 4.1261 4.1323 2.3924 1.9824e+05 2024-05-08 17:58:50,615 INFO [main.py:798]
{rank 0/64} MD step = 156100 step time: 00:00:00.377970 Performance: 31.586 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-08 17:58:56,962 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 110.54 -5380.5 12116 -17496 -17496 4.1276 4.1348 2.3946 1.9838e+05 2024-05-08 17:59:33,620 INFO [main.py:798]
{rank 0/64} MD step = 156200 step time: 00:00:00.393022 Performance: 31.591 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-08 17:59:38,407 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 109.79 -5496.3 12033 -17529 -17529 4.13 4.1378 2.3961 1.9853e+05 2024-05-08 18:00:16,376 INFO [main.py:798]
{rank 0/64} MD step = 156300 step time: 00:00:00.371593 Performance: 31.595 ns/day 0.760 hours/ns 1.828 steps/s 2024-05-08 18:00:22,087 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 110.21 -5420.1 12079 -17499 -17499 4.1314 4.139 2.3994 1.9865e+05 2024-05-08 18:00:59,483 INFO [main.py:798]
{rank 0/64} MD step = 156400 step time: 00:00:00.320888 Performance: 31.599 ns/day 0.760 hours/ns 1.829 steps/s 2024-05-08 18:01:15,372 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 108.53 -5707.7 11895 -17603 -17603 4.1342 4.1434 2.402 1.9878e+05 2024-05-08 18:01:53,049 INFO [main.py:798]
{rank 0/64} MD step = 156500 step time: 00:00:00.347896 Performance: 31.600 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-08 18:01:57,554 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 109.53 -5433.6 12005 -17438 -17438 4.1362 4.1462 2.4041 1.9894e+05 2024-05-08 18:02:36,648 INFO [main.py:798]
{rank 0/64} MD step = 156600 step time: 00:00:00.388593 Performance: 31.604 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-08 18:02:43,544 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 109.75 -5551.2 12029 -17580 -17580 4.1382 4.1486 2.4049 1.9903e+05 2024-05-08 18:03:24,274 INFO [main.py:798]
{rank 0/64} MD step = 156700 step time: 00:00:00.330908 Performance: 31.606 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-08 18:03:28,700 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156700 31340 112.69 -5348.7 12351 -17700 -17700 4.1404 4.1517 2.4046 1.9915e+05 2024-05-08 18:04:07,932 INFO [main.py:798]
{rank 0/64} MD step = 156800 step time: 00:00:00.340008 Performance: 31.611 ns/day 0.759 hours/ns 1.829 steps/s 2024-05-08 18:04:14,115 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 109.64 -5627.8 12017 -17644 -17644 4.1424 4.1553 2.4068 1.9926e+05 2024-05-08 18:04:50,274 INFO [main.py:798]
{rank 0/64} MD step = 156900 step time: 00:00:00.368762 Performance: 31.615 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-08 18:04:55,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 156900 31380 109.47 -5557.5 11998 -17556 -17556 4.1445 4.1588 2.4091 1.9945e+05 2024-05-08 18:05:34,414 INFO [main.py:798]
{rank 0/64} MD step = 157000 step time: 00:00:00.356606 Performance: 31.619 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-08 18:05:40,971 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 108.7 -5470.3 11913 -17383 -17383 4.1465 4.1635 2.4104 1.9959e+05 2024-05-08 18:06:18,417 INFO [main.py:798]
{rank 0/64} MD step = 157100 step time: 00:00:00.350164 Performance: 31.623 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-08 18:06:23,144 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 109.36 -5743.2 11986 -17729 -17729 4.1476 4.167 2.413 1.9968e+05 2024-05-08 18:07:02,937 INFO [main.py:798]
{rank 0/64} MD step = 157200 step time: 00:00:00.354471 Performance: 31.627 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-08 18:07:15,225 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 112.93 -5172.2 12377 -17550 -17550 4.1501 4.1681 2.4149 1.998e+05 2024-05-08 18:07:52,887 INFO [main.py:798]
{rank 0/64} MD step = 157300 step time: 00:00:00.401460 Performance: 31.628 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-08 18:08:02,148 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 109.77 -5515.8 12030 -17546 -17546 4.1518 4.1742 2.4164 1.9995e+05 2024-05-08 18:08:40,570 INFO [main.py:798]
{rank 0/64} MD step = 157400 step time: 00:00:00.388200 Performance: 31.631 ns/day 0.759 hours/ns 1.830 steps/s 2024-05-08 18:08:54,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 157400 31480 109.84 -5493.1 12039 -17532 -17532 4.1555 4.1793 2.4192 2.0007e+05 2024-05-08 18:09:33,739 INFO [main.py:798]
{rank 0/64} MD step = 157500 step time: 00:00:00.376276 Performance: 31.631 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-08 18:09:41,858 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 110.1 -5367.8 12067 -17435 -17435 4.1564 4.1837 2.4197 2.0021e+05 2024-05-08 18:10:18,990 INFO [main.py:798]
{rank 0/64} MD step = 157600 step time: 00:00:00.397666 Performance: 31.635 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-08 18:10:24,574 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 109.79 -5300.1 12033 -17333 -17333 4.1583 4.1872 2.4206 2.0031e+05 2024-05-08 18:11:05,432 INFO [main.py:798]
{rank 0/64} MD step = 157700 step time: 00:00:00.398445 Performance: 31.638 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-08 18:11:12,160 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 109.68 -5548.2 12021 -17569 -17569 4.161 4.1891 2.4193 2.0039e+05 2024-05-08 18:11:50,888 INFO [main.py:798]
{rank 0/64} MD step = 157800 step time: 00:00:00.391652 Performance: 31.641 ns/day 0.759 hours/ns 1.831 steps/s 2024-05-08 18:11:57,505 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 109.92 -5456 12047 -17503 -17503 4.1621 4.1936 2.422 2.0056e+05 2024-05-08 18:12:35,485 INFO [main.py:798]
{rank 0/64} MD step = 157900 step time: 00:00:00.359225 Performance: 31.645 ns/day 0.758 hours/ns 1.831 steps/s 2024-05-08 18:12:41,648 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 111.85 -5291.3 12259 -17551 -17551 4.1637 4.1982 2.4253 2.0068e+05 2024-05-08 18:13:18,937 INFO [main.py:798]
{rank 0/64} MD step = 158000 step time: 00:00:00.395203 Performance: 31.649 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-08 18:13:31,125 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 111.79 -5193.9 12253 -17447 -17447 4.168 4.2019 2.4255 2.0076e+05 2024-05-08 18:14:09,665 INFO [main.py:798]
{rank 0/64} MD step = 158100 step time: 00:00:00.421147 Performance: 31.650 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-08 18:14:13,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158100 31620 109.99 -5501.9 12055 -17557 -17557 4.1703 4.2052 2.4285 2.0087e+05 2024-05-08 18:14:52,377 INFO [main.py:798]
{rank 0/64} MD step = 158200 step time: 00:00:00.388227 Performance: 31.655 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-08 18:14:59,549 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 109.43 -5467.7 11994 -17462 -17462 4.1734 4.2087 2.4291 2.01e+05 2024-05-08 18:15:36,103 INFO [main.py:798]
{rank 0/64} MD step = 158300 step time: 00:00:00.406655 Performance: 31.659 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-08 18:15:43,839 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 112.13 -5091.5 12290 -17382 -17382 4.1746 4.2122 2.4288 2.0114e+05 2024-05-08 18:16:21,019 INFO [main.py:798]
{rank 0/64} MD step = 158400 step time: 00:00:00.371153 Performance: 31.662 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-08 18:16:31,754 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 110.78 -5383.8 12141 -17525 -17525 4.1754 4.217 2.43 2.0126e+05 2024-05-08 18:17:08,919 INFO [main.py:798]
{rank 0/64} MD step = 158500 step time: 00:00:00.349689 Performance: 31.665 ns/day 0.758 hours/ns 1.832 steps/s 2024-05-08 18:17:17,383 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 111.91 -5179.1 12265 -17444 -17444 4.1773 4.2216 2.4318 2.0136e+05 2024-05-08 18:17:59,114 INFO [main.py:798]
{rank 0/64} MD step = 158600 step time: 00:00:00.416449 Performance: 31.666 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-08 18:18:05,875 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158600 31720 109.55 -5463 12007 -17470 -17470 4.1791 4.2261 2.433 2.015e+05 2024-05-08 18:18:44,757 INFO [main.py:798]
{rank 0/64} MD step = 158700 step time: 00:00:00.402205 Performance: 31.670 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-08 18:18:53,922 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 158700 31740 110.17 -5314.1 12075 -17389 -17389 4.1791 4.2307 2.4335 2.0161e+05 2024-05-08 18:19:28,784 INFO [main.py:798]
{rank 0/64} MD step = 158800 step time: 00:00:00.373684 Performance: 31.673 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-08 18:19:36,112 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 110.36 -5138 12096 -17234 -17234 4.1777 4.2341 2.4326 2.0174e+05 2024-05-08 18:20:12,764 INFO [main.py:798]
{rank 0/64} MD step = 158900 step time: 00:00:00.397616 Performance: 31.677 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-08 18:20:19,766 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 109.5 -5372.5 12002 -17374 -17374 4.1797 4.2392 2.4349 2.0186e+05 2024-05-08 18:20:57,453 INFO [main.py:798]
{rank 0/64} MD step = 159000 step time: 00:00:00.370170 Performance: 31.681 ns/day 0.758 hours/ns 1.833 steps/s 2024-05-08 18:21:04,141 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159000 31800 109.98 -5273.3 12054 -17328 -17328 4.1825 4.2439 2.433 2.0199e+05 2024-05-08 18:21:40,223 INFO [main.py:798]
{rank 0/64} MD step = 159100 step time: 00:00:00.348326 Performance: 31.685 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-08 18:21:46,035 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 108.96 -5194.2 11942 -17136 -17136 4.1831 4.2466 2.4352 2.0213e+05 2024-05-08 18:22:23,554 INFO [main.py:798]
{rank 0/64} MD step = 159200 step time: 00:00:00.355267 Performance: 31.689 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-08 18:22:30,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159200 31840 108.62 -5592.4 11904 -17497 -17497 4.1864 4.2507 2.4375 2.0223e+05 2024-05-08 18:23:07,465 INFO [main.py:798]
{rank 0/64} MD step = 159300 step time: 00:00:00.386822 Performance: 31.693 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-08 18:23:12,245 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 109.74 -5577.7 12028 -17605 -17605 4.1871 4.2546 2.4374 2.0236e+05 2024-05-08 18:23:52,559 INFO [main.py:798]
{rank 0/64} MD step = 159400 step time: 00:00:00.388652 Performance: 31.697 ns/day 0.757 hours/ns 1.834 steps/s 2024-05-08 18:23:59,230 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 109.14 -5454.1 11962 -17416 -17416 4.1876 4.2584 2.4411 2.0249e+05 2024-05-08 18:24:36,892 INFO [main.py:798]
{rank 0/64} MD step = 159500 step time: 00:00:00.397762 Performance: 31.700 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-08 18:24:41,571 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 109.9 -5399 12045 -17444 -17444 4.1894 4.2635 2.4429 2.0258e+05 2024-05-08 18:25:19,203 INFO [main.py:798]
{rank 0/64} MD step = 159600 step time: 00:00:00.342006 Performance: 31.705 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-08 18:25:24,877 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 111.69 -5301.8 12241 -17543 -17543 4.1918 4.2688 2.4428 2.0271e+05 2024-05-08 18:26:02,058 INFO [main.py:798]
{rank 0/64} MD step = 159700 step time: 00:00:00.372123 Performance: 31.709 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-08 18:26:10,422 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 159700 31940 112.18 -5281.1 12295 -17576 -17576 4.1956 4.2711 2.4424 2.0283e+05 2024-05-08 18:26:50,063 INFO [main.py:798]
{rank 0/64} MD step = 159800 step time: 00:00:00.382258 Performance: 31.711 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-08 18:26:55,841 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 108.51 -5455.7 11893 -17348 -17348 4.1974 4.2744 2.442 2.0297e+05 2024-05-08 18:27:33,798 INFO [main.py:798]
{rank 0/64} MD step = 159900 step time: 00:00:00.409639 Performance: 31.715 ns/day 0.757 hours/ns 1.835 steps/s 2024-05-08 18:27:40,751 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 110.34 -5303.4 12093 -17397 -17397 4.1996 4.279 2.4437 2.031e+05 2024-05-08 18:28:19,721 INFO [main.py:798]
{rank 0/64} MD step = 160000 step time: 00:00:00.379901 Performance: 31.718 ns/day 0.757 hours/ns 1.836 steps/s 2024-05-08 18:28:25,192 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160000 32000 110.83 -5185.4 12148 -17333 -17333 4.2 4.2846 2.4442 2.0322e+05 2024-05-08 18:29:03,329 INFO [main.py:798]
{rank 0/64} MD step = 160100 step time: 00:00:00.345081 Performance: 31.722 ns/day 0.757 hours/ns 1.836 steps/s 2024-05-08 18:29:08,740 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160100 32020 109.72 -5300 12026 -17326 -17326 4.2024 4.2885 2.4482 2.0333e+05 2024-05-08 18:29:45,607 INFO [main.py:798]
{rank 0/64} MD step = 160200 step time: 00:00:00.327288 Performance: 31.727 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-08 18:29:53,586 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 108.83 -5415.5 11928 -17343 -17343 4.2037 4.2938 2.4483 2.0345e+05 2024-05-08 18:30:30,545 INFO [main.py:798]
{rank 0/64} MD step = 160300 step time: 00:00:00.381393 Performance: 31.730 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-08 18:30:36,357 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 111.47 -5325 12217 -17542 -17542 4.2033 4.2979 2.451 2.0358e+05 2024-05-08 18:31:15,606 INFO [main.py:798]
{rank 0/64} MD step = 160400 step time: 00:00:00.370063 Performance: 31.734 ns/day 0.756 hours/ns 1.836 steps/s 2024-05-08 18:31:20,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 160400 32080 109.32 -5435.4 11981 -17417 -17417 4.2053 4.3012 2.451 2.0373e+05 2024-05-08 18:31:58,553 INFO [main.py:798]
{rank 0/64} MD step = 160500 step time: 00:00:00.352328 Performance: 31.738 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-08 18:32:04,910 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 109.86 -5421.4 12041 -17463 -17463 4.2057 4.3043 2.4542 2.0387e+05 2024-05-08 18:32:43,034 INFO [main.py:798]
{rank 0/64} MD step = 160600 step time: 00:00:00.335214 Performance: 31.741 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-08 18:32:52,735 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 108.71 -5573.7 11914 -17488 -17488 4.209 4.3082 2.4569 2.0395e+05 2024-05-08 18:33:31,493 INFO [main.py:798]
{rank 0/64} MD step = 160700 step time: 00:00:00.382033 Performance: 31.744 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-08 18:33:37,983 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 110.21 -5445.1 12079 -17524 -17524 4.2112 4.3116 2.4571 2.0407e+05 2024-05-08 18:34:15,668 INFO [main.py:798]
{rank 0/64} MD step = 160800 step time: 00:00:00.366405 Performance: 31.747 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-08 18:34:29,872 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 110.03 -5784 12059 -17843 -17843 4.2154 4.3135 2.4567 2.0417e+05 2024-05-08 18:35:06,871 INFO [main.py:798]
{rank 0/64} MD step = 160900 step time: 00:00:00.381722 Performance: 31.749 ns/day 0.756 hours/ns 1.837 steps/s 2024-05-08 18:35:11,974 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 108.16 -5868.5 11855 -17723 -17723 4.2166 4.317 2.4588 2.0431e+05 2024-05-08 18:35:50,040 INFO [main.py:798]
{rank 0/64} MD step = 161000 step time: 00:00:00.352691 Performance: 31.753 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-08 18:35:56,769 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161000 32200 110.55 -5487.3 12116 -17603 -17603 4.2181 4.3217 2.4609 2.0445e+05 2024-05-08 18:36:35,181 INFO [main.py:798]
{rank 0/64} MD step = 161100 step time: 00:00:00.362919 Performance: 31.756 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-08 18:36:42,456 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 108.88 -5791.8 11933 -17725 -17725 4.2195 4.3258 2.4639 2.0454e+05 2024-05-08 18:37:21,413 INFO [main.py:798]
{rank 0/64} MD step = 161200 step time: 00:00:00.428532 Performance: 31.759 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-08 18:37:27,660 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 110.32 -5516.5 12091 -17608 -17608 4.2214 4.3285 2.4657 2.0467e+05 2024-05-08 18:38:03,920 INFO [main.py:798]
{rank 0/64} MD step = 161300 step time: 00:00:00.368272 Performance: 31.763 ns/day 0.756 hours/ns 1.838 steps/s 2024-05-08 18:38:07,814 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 108.53 -5903.9 11895 -17799 -17799 4.2238 4.3303 2.4663 2.0477e+05 2024-05-08 18:38:47,399 INFO [main.py:798]
{rank 0/64} MD step = 161400 step time: 00:00:00.348127 Performance: 31.767 ns/day 0.755 hours/ns 1.838 steps/s 2024-05-08 18:38:52,912 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 108.72 -5845.7 11916 -17762 -17762 4.2268 4.3341 2.4661 2.0492e+05 2024-05-08 18:39:30,068 INFO [main.py:798]
{rank 0/64} MD step = 161500 step time: 00:00:00.357556 Performance: 31.771 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-08 18:39:38,596 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 109.65 -5536.9 12018 -17555 -17555 4.226 4.3361 2.4676 2.0505e+05 2024-05-08 18:40:17,196 INFO [main.py:798]
{rank 0/64} MD step = 161600 step time: 00:00:00.360402 Performance: 31.774 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-08 18:40:21,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161600 32320 109.98 -5592.8 12054 -17647 -17647 4.227 4.3385 2.4688 2.0517e+05 2024-05-08 18:40:59,977 INFO [main.py:798]
{rank 0/64} MD step = 161700 step time: 00:00:00.424862 Performance: 31.778 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-08 18:41:07,241 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161700 32340 109.55 -5615.7 12007 -17622 -17622 4.2305 4.3438 2.4701 2.053e+05 2024-05-08 18:41:47,125 INFO [main.py:798]
{rank 0/64} MD step = 161800 step time: 00:00:00.390946 Performance: 31.781 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-08 18:41:55,378 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 161800 32360 110.26 -5573.8 12085 -17659 -17659 4.2301 4.3476 2.4713 2.0545e+05 2024-05-08 18:42:31,952 INFO [main.py:798]
{rank 0/64} MD step = 161900 step time: 00:00:00.356324 Performance: 31.784 ns/day 0.755 hours/ns 1.839 steps/s 2024-05-08 18:42:39,390 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 109.13 -5685 11961 -17646 -17646 4.2318 4.3518 2.4728 2.0558e+05 2024-05-08 18:43:15,338 INFO [main.py:798]
{rank 0/64} MD step = 162000 step time: 00:00:00.361298 Performance: 31.788 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-08 18:43:23,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162000 32400 111.2 -5484.3 12188 -17672 -17672 4.2295 4.3568 2.473 2.0571e+05 2024-05-08 18:44:00,526 INFO [main.py:798]
{rank 0/64} MD step = 162100 step time: 00:00:00.410541 Performance: 31.792 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-08 18:44:06,716 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 111.42 -5413 12211 -17624 -17624 4.2302 4.3586 2.4747 2.0585e+05 2024-05-08 18:44:44,734 INFO [main.py:798]
{rank 0/64} MD step = 162200 step time: 00:00:00.386899 Performance: 31.795 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-08 18:44:59,228 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 111.99 -5165.6 12274 -17440 -17440 4.2313 4.3636 2.4778 2.0603e+05 2024-05-08 18:45:37,829 INFO [main.py:798]
{rank 0/64} MD step = 162300 step time: 00:00:00.403425 Performance: 31.796 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-08 18:45:51,685 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 109.58 -5501.4 12010 -17512 -17512 4.233 4.3694 2.4796 2.0614e+05 2024-05-08 18:46:31,391 INFO [main.py:798]
{rank 0/64} MD step = 162400 step time: 00:00:00.340032 Performance: 31.796 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-08 18:46:37,062 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 109 -5740.7 11946 -17687 -17687 4.2366 4.3744 2.4803 2.0623e+05 2024-05-08 18:47:15,197 INFO [main.py:798]
{rank 0/64} MD step = 162500 step time: 00:00:00.395703 Performance: 31.800 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-08 18:47:25,088 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 109.89 -5690.6 12044 -17734 -17734 4.2371 4.3781 2.4818 2.0638e+05 2024-05-08 18:48:03,770 INFO [main.py:798]
{rank 0/64} MD step = 162600 step time: 00:00:00.389445 Performance: 31.802 ns/day 0.755 hours/ns 1.840 steps/s 2024-05-08 18:48:11,190 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 110.17 -5555.9 12075 -17631 -17631 4.2375 4.3822 2.4822 2.0651e+05 2024-05-08 18:48:50,220 INFO [main.py:798]
{rank 0/64} MD step = 162700 step time: 00:00:00.365284 Performance: 31.805 ns/day 0.755 hours/ns 1.841 steps/s 2024-05-08 18:48:58,420 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 108.78 -5474.6 11922 -17397 -17397 4.239 4.3873 2.4842 2.0666e+05 2024-05-08 18:49:36,844 INFO [main.py:798]
{rank 0/64} MD step = 162800 step time: 00:00:00.392586 Performance: 31.807 ns/day 0.755 hours/ns 1.841 steps/s 2024-05-08 18:49:46,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 162800 32560 108.38 -5673 11879 -17552 -17552 4.2407 4.3914 2.4874 2.0675e+05 2024-05-08 18:50:24,519 INFO [main.py:798]
{rank 0/64} MD step = 162900 step time: 00:00:00.382828 Performance: 31.810 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-08 18:50:30,952 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 110.61 -5653.3 12123 -17777 -17777 4.2409 4.3954 2.4895 2.0687e+05 2024-05-08 18:51:07,667 INFO [main.py:798]
{rank 0/64} MD step = 163000 step time: 00:00:00.340752 Performance: 31.814 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-08 18:51:14,668 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 110.16 -5711.6 12074 -17786 -17786 4.2421 4.3973 2.49 2.0694e+05 2024-05-08 18:51:53,181 INFO [main.py:798]
{rank 0/64} MD step = 163100 step time: 00:00:00.349025 Performance: 31.817 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-08 18:52:03,535 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 109.58 -5559.4 12010 -17570 -17570 4.2429 4.4018 2.4909 2.0707e+05 2024-05-08 18:52:41,359 INFO [main.py:798]
{rank 0/64} MD step = 163200 step time: 00:00:00.353855 Performance: 31.819 ns/day 0.754 hours/ns 1.841 steps/s 2024-05-08 18:52:47,501 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 109.3 -5526 11979 -17505 -17505 4.2439 4.4058 2.4913 2.0721e+05 2024-05-08 18:53:26,775 INFO [main.py:798]
{rank 0/64} MD step = 163300 step time: 00:00:00.356449 Performance: 31.822 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-08 18:53:33,860 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 108.6 -5794.9 11902 -17697 -17697 4.2441 4.4102 2.4948 2.0731e+05 2024-05-08 18:54:11,574 INFO [main.py:798]
{rank 0/64} MD step = 163400 step time: 00:00:00.334299 Performance: 31.826 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-08 18:54:19,122 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 109.38 -5454.3 11988 -17443 -17443 4.2456 4.4159 2.4961 2.0745e+05 2024-05-08 18:54:56,779 INFO [main.py:798]
{rank 0/64} MD step = 163500 step time: 00:00:00.380357 Performance: 31.829 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-08 18:55:02,670 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 110.45 -5576.4 12106 -17682 -17682 4.2457 4.4199 2.4989 2.0752e+05 2024-05-08 18:55:40,053 INFO [main.py:798]
{rank 0/64} MD step = 163600 step time: 00:00:00.394563 Performance: 31.833 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-08 18:55:47,252 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 111.24 -5437.9 12192 -17630 -17630 4.2463 4.4233 2.5002 2.0769e+05 2024-05-08 18:56:24,824 INFO [main.py:798]
{rank 0/64} MD step = 163700 step time: 00:00:00.356518 Performance: 31.836 ns/day 0.754 hours/ns 1.842 steps/s 2024-05-08 18:56:32,562 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 108.98 -5975.6 11944 -17919 -17919 4.2471 4.4273 2.5011 2.0777e+05 2024-05-08 18:57:11,313 INFO [main.py:798]
{rank 0/64} MD step = 163800 step time: 00:00:00.346053 Performance: 31.839 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-08 18:57:18,057 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 109.65 -5629.9 12018 -17648 -17648 4.2473 4.433 2.502 2.0793e+05 2024-05-08 18:58:02,739 INFO [main.py:798]
{rank 0/64} MD step = 163900 step time: 00:00:00.357207 Performance: 31.840 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-08 18:58:11,726 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 109.61 -5817 12013 -17830 -17830 4.2479 4.4363 2.5032 2.0801e+05 2024-05-08 18:58:47,626 INFO [main.py:798]
{rank 0/64} MD step = 164000 step time: 00:00:00.349714 Performance: 31.844 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-08 18:58:58,907 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 110.77 -5590 12140 -17730 -17730 4.2477 4.4402 2.5038 2.0817e+05 2024-05-08 18:59:34,874 INFO [main.py:798]
{rank 0/64} MD step = 164100 step time: 00:00:00.362955 Performance: 31.846 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-08 18:59:40,725 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 108.69 -5982.8 11913 -17895 -17895 4.2491 4.4417 2.5054 2.0829e+05 2024-05-08 19:00:17,873 INFO [main.py:798]
{rank 0/64} MD step = 164200 step time: 00:00:00.340840 Performance: 31.850 ns/day 0.754 hours/ns 1.843 steps/s 2024-05-08 19:00:26,164 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 110.92 -5680.2 12157 -17837 -17837 4.2509 4.4438 2.5072 2.0842e+05 2024-05-08 19:01:03,664 INFO [main.py:798]
{rank 0/64} MD step = 164300 step time: 00:00:00.348454 Performance: 31.853 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-08 19:01:10,558 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 110.49 -5861.1 12110 -17971 -17971 4.253 4.4472 2.5077 2.0851e+05 2024-05-08 19:01:51,065 INFO [main.py:798]
{rank 0/64} MD step = 164400 step time: 00:00:00.348956 Performance: 31.856 ns/day 0.753 hours/ns 1.843 steps/s 2024-05-08 19:01:59,497 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 111.53 -5572.1 12224 -17796 -17796 4.253 4.4497 2.5095 2.0865e+05 2024-05-08 19:02:37,899 INFO [main.py:798]
{rank 0/64} MD step = 164500 step time: 00:00:00.382975 Performance: 31.858 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-08 19:02:44,458 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 109.28 -5803.3 11977 -17781 -17781 4.2552 4.4521 2.5094 2.0878e+05 2024-05-08 19:03:22,309 INFO [main.py:798]
{rank 0/64} MD step = 164600 step time: 00:00:00.376284 Performance: 31.862 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-08 19:03:33,695 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 110.05 -5640.9 12061 -17702 -17702 4.2582 4.4559 2.511 2.0893e+05 2024-05-08 19:04:09,062 INFO [main.py:798]
{rank 0/64} MD step = 164700 step time: 00:00:00.355028 Performance: 31.864 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-08 19:04:16,171 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 110.9 -5615 12155 -17770 -17770 4.2603 4.4595 2.5128 2.0908e+05 2024-05-08 19:04:55,746 INFO [main.py:798]
{rank 0/64} MD step = 164800 step time: 00:00:00.353947 Performance: 31.867 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-08 19:05:02,475 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 110.4 -5833.7 12100 -17934 -17934 4.2615 4.4618 2.5137 2.0919e+05 2024-05-08 19:05:39,804 INFO [main.py:798]
{rank 0/64} MD step = 164900 step time: 00:00:00.337883 Performance: 31.871 ns/day 0.753 hours/ns 1.844 steps/s 2024-05-08 19:05:46,473 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 109.12 -5678.2 11960 -17638 -17638 4.2634 4.464 2.5147 2.0935e+05 2024-05-08 19:06:24,256 INFO [main.py:798]
{rank 0/64} MD step = 165000 step time: 00:00:00.326809 Performance: 31.874 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-08 19:06:29,894 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 110.21 -5781.3 12079 -17860 -17860 4.2639 4.4685 2.5144 2.0943e+05 2024-05-08 19:07:08,364 INFO [main.py:798]
{rank 0/64} MD step = 165100 step time: 00:00:00.340830 Performance: 31.878 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-08 19:07:16,891 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 108.9 -5997.6 11935 -17933 -17933 4.2656 4.4719 2.5156 2.0955e+05 2024-05-08 19:07:55,289 INFO [main.py:798]
{rank 0/64} MD step = 165200 step time: 00:00:00.341498 Performance: 31.880 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-08 19:08:01,893 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165200 33040 108.53 -5744.8 11896 -17640 -17640 4.2693 4.4763 2.5186 2.0972e+05 2024-05-08 19:08:38,811 INFO [main.py:798]
{rank 0/64} MD step = 165300 step time: 00:00:00.406611 Performance: 31.884 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-08 19:08:48,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165300 33060 109.8 -5676.9 12035 -17711 -17711 4.2715 4.4799 2.5203 2.0986e+05 2024-05-08 19:09:26,373 INFO [main.py:798]
{rank 0/64} MD step = 165400 step time: 00:00:00.391539 Performance: 31.887 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-08 19:09:33,341 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 107.63 -5915.6 11796 -17712 -17712 4.2729 4.4822 2.5226 2.0996e+05 2024-05-08 19:10:13,627 INFO [main.py:798]
{rank 0/64} MD step = 165500 step time: 00:00:03.124162 Performance: 31.889 ns/day 0.753 hours/ns 1.845 steps/s 2024-05-08 19:10:19,628 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 109.42 -5824.4 11992 -17817 -17817 4.2761 4.4871 2.5252 2.1004e+05 2024-05-08 19:10:56,930 INFO [main.py:798]
{rank 0/64} MD step = 165600 step time: 00:00:00.367044 Performance: 31.893 ns/day 0.753 hours/ns 1.846 steps/s 2024-05-08 19:11:03,793 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 110.86 -5649.3 12150 -17799 -17799 4.2773 4.4902 2.5276 2.1017e+05 2024-05-08 19:11:41,042 INFO [main.py:798]
{rank 0/64} MD step = 165700 step time: 00:00:00.357920 Performance: 31.896 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-08 19:11:47,512 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 108.9 -5662.2 11935 -17598 -17598 4.2803 4.4937 2.5275 2.1028e+05 2024-05-08 19:12:25,803 INFO [main.py:798]
{rank 0/64} MD step = 165800 step time: 00:00:00.364900 Performance: 31.900 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-08 19:12:34,249 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165800 33160 108.97 -5703.5 11943 -17647 -17647 4.2824 4.4974 2.5294 2.1041e+05 2024-05-08 19:13:11,567 INFO [main.py:798]
{rank 0/64} MD step = 165900 step time: 00:00:00.358006 Performance: 31.903 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-08 19:13:30,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 165900 33180 108.62 -5686 11905 -17591 -17591 4.2837 4.4993 2.5313 2.1056e+05 2024-05-08 19:14:06,130 INFO [main.py:798]
{rank 0/64} MD step = 166000 step time: 00:00:00.349144 Performance: 31.903 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-08 19:14:12,242 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 109.99 -5556.6 12055 -17612 -17612 4.2858 4.5029 2.5334 2.1067e+05 2024-05-08 19:14:50,478 INFO [main.py:798]
{rank 0/64} MD step = 166100 step time: 00:00:00.404282 Performance: 31.906 ns/day 0.752 hours/ns 1.846 steps/s 2024-05-08 19:14:56,925 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166100 33220 109.95 -5498.3 12051 -17549 -17549 4.2874 4.5076 2.5352 2.1089e+05 2024-05-08 19:15:34,800 INFO [main.py:798]
{rank 0/64} MD step = 166200 step time: 00:00:00.371712 Performance: 31.910 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-08 19:15:43,936 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 110.2 -5569 12078 -17647 -17647 4.2885 4.509 2.536 2.1102e+05 2024-05-08 19:16:21,375 INFO [main.py:798]
{rank 0/64} MD step = 166300 step time: 00:00:00.394539 Performance: 31.912 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-08 19:16:27,448 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 109.69 -5633.9 12023 -17657 -17657 4.2918 4.512 2.5361 2.1109e+05 2024-05-08 19:17:07,226 INFO [main.py:798]
{rank 0/64} MD step = 166400 step time: 00:00:00.384599 Performance: 31.915 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-08 19:17:12,976 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 110.13 -5433.5 12070 -17504 -17504 4.2962 4.5162 2.5369 2.1123e+05 2024-05-08 19:17:52,297 INFO [main.py:798]
{rank 0/64} MD step = 166500 step time: 00:00:00.371782 Performance: 31.918 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-08 19:17:59,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 166500 33300 111.2 -5386.9 12188 -17575 -17575 4.2992 4.5207 2.5377 2.1135e+05 2024-05-08 19:18:36,214 INFO [main.py:798]
{rank 0/64} MD step = 166600 step time: 00:00:00.392691 Performance: 31.922 ns/day 0.752 hours/ns 1.847 steps/s 2024-05-08 19:18:41,845 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 109.36 -5694.4 11986 -17680 -17680 4.3003 4.5252 2.5409 2.1152e+05 2024-05-08 19:19:21,765 INFO [main.py:798]
{rank 0/64} MD step = 166700 step time: 00:00:00.370331 Performance: 31.925 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-08 19:19:28,076 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 108.54 -5791 11896 -17687 -17687 4.3005 4.5274 2.5416 2.1166e+05 2024-05-08 19:20:05,065 INFO [main.py:798]
{rank 0/64} MD step = 166800 step time: 00:00:00.391433 Performance: 31.929 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-08 19:20:11,300 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 109.86 -5563.8 12041 -17605 -17605 4.3032 4.5299 2.5431 2.1186e+05 2024-05-08 19:20:49,228 INFO [main.py:798]
{rank 0/64} MD step = 166900 step time: 00:00:00.379486 Performance: 31.932 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-08 19:21:01,476 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 109.78 -5754.3 12032 -17786 -17786 4.3081 4.534 2.5471 2.1194e+05 2024-05-08 19:21:39,669 INFO [main.py:798]
{rank 0/64} MD step = 167000 step time: 00:00:00.370745 Performance: 31.934 ns/day 0.752 hours/ns 1.848 steps/s 2024-05-08 19:21:47,763 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 110.17 -5484.5 12075 -17560 -17560 4.311 4.5361 2.5496 2.1211e+05 2024-05-08 19:22:26,922 INFO [main.py:798]
{rank 0/64} MD step = 167100 step time: 00:00:00.428368 Performance: 31.936 ns/day 0.751 hours/ns 1.848 steps/s 2024-05-08 19:22:34,679 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 109.98 -5534.7 12054 -17589 -17589 4.312 4.5375 2.5494 2.1222e+05 2024-05-08 19:23:11,930 INFO [main.py:798]
{rank 0/64} MD step = 167200 step time: 00:00:00.401566 Performance: 31.939 ns/day 0.751 hours/ns 1.848 steps/s 2024-05-08 19:23:16,886 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 109.1 -5665 11958 -17623 -17623 4.3139 4.5397 2.5511 2.1237e+05 2024-05-08 19:23:55,492 INFO [main.py:798]
{rank 0/64} MD step = 167300 step time: 00:00:00.368728 Performance: 31.943 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-08 19:24:03,292 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 109.84 -5524.8 12038 -17563 -17563 4.3154 4.5421 2.5525 2.1248e+05 2024-05-08 19:24:40,989 INFO [main.py:798]
{rank 0/64} MD step = 167400 step time: 00:00:00.393639 Performance: 31.946 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-08 19:24:47,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167400 33480 110.31 -5288.8 12091 -17379 -17379 4.3176 4.5459 2.5525 2.1264e+05 2024-05-08 19:25:25,872 INFO [main.py:798]
{rank 0/64} MD step = 167500 step time: 00:00:00.401229 Performance: 31.949 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-08 19:25:33,989 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167500 33500 110.2 -5295.2 12078 -17373 -17373 4.3193 4.551 2.555 2.1276e+05 2024-05-08 19:26:13,213 INFO [main.py:798]
{rank 0/64} MD step = 167600 step time: 00:00:00.361463 Performance: 31.952 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-08 19:26:22,741 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 110.67 -5508.4 12129 -17637 -17637 4.3217 4.5559 2.556 2.1283e+05 2024-05-08 19:26:59,877 INFO [main.py:798]
{rank 0/64} MD step = 167700 step time: 00:00:00.355636 Performance: 31.954 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-08 19:27:07,376 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 110.09 -5628.8 12066 -17695 -17695 4.3237 4.5583 2.5596 2.1295e+05 2024-05-08 19:27:44,166 INFO [main.py:798]
{rank 0/64} MD step = 167800 step time: 00:00:00.390690 Performance: 31.958 ns/day 0.751 hours/ns 1.849 steps/s 2024-05-08 19:27:49,336 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 109.14 -5632.5 11962 -17595 -17595 4.3263 4.5611 2.5604 2.1312e+05 2024-05-08 19:28:26,269 INFO [main.py:798]
{rank 0/64} MD step = 167900 step time: 00:00:00.377713 Performance: 31.962 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-08 19:28:33,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 167900 33580 110.9 -5369.8 12154 -17524 -17524 4.3272 4.5652 2.5629 2.1322e+05 2024-05-08 19:29:12,688 INFO [main.py:798]
{rank 0/64} MD step = 168000 step time: 00:00:00.369222 Performance: 31.965 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-08 19:29:20,348 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 109.93 -5898.4 12049 -17947 -17947 4.3282 4.5708 2.5644 2.1333e+05 2024-05-08 19:29:58,051 INFO [main.py:798]
{rank 0/64} MD step = 168100 step time: 00:00:00.370117 Performance: 31.968 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-08 19:30:04,089 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 108.99 -5567.4 11946 -17513 -17513 4.3305 4.5759 2.5655 2.1348e+05 2024-05-08 19:30:41,753 INFO [main.py:798]
{rank 0/64} MD step = 168200 step time: 00:00:00.369419 Performance: 31.971 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-08 19:30:48,861 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 109.74 -5510.9 12028 -17539 -17539 4.3308 4.5797 2.5668 2.1361e+05 2024-05-08 19:31:25,481 INFO [main.py:798]
{rank 0/64} MD step = 168300 step time: 00:00:00.343373 Performance: 31.975 ns/day 0.751 hours/ns 1.850 steps/s 2024-05-08 19:31:32,128 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 110.83 -5454.2 12147 -17602 -17602 4.3321 4.5824 2.5683 2.1371e+05 2024-05-08 19:32:10,225 INFO [main.py:798]
{rank 0/64} MD step = 168400 step time: 00:00:00.363498 Performance: 31.978 ns/day 0.751 hours/ns 1.851 steps/s 2024-05-08 19:32:17,192 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 109.08 -5732.5 11955 -17688 -17688 4.3335 4.5857 2.5719 2.1384e+05 2024-05-08 19:32:54,251 INFO [main.py:798]
{rank 0/64} MD step = 168500 step time: 00:00:00.356447 Performance: 31.982 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-08 19:32:59,604 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 108.7 -5598.4 11914 -17512 -17512 4.3353 4.5903 2.5731 2.1394e+05 2024-05-08 19:33:39,558 INFO [main.py:798]
{rank 0/64} MD step = 168600 step time: 00:00:00.387486 Performance: 31.985 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-08 19:33:45,467 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 108.82 -5809.2 11927 -17736 -17736 4.3391 4.5947 2.5737 2.1402e+05 2024-05-08 19:34:23,365 INFO [main.py:798]
{rank 0/64} MD step = 168700 step time: 00:00:00.372971 Performance: 31.989 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-08 19:34:30,614 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 109.62 -5634.8 12015 -17650 -17650 4.3415 4.598 2.5759 2.1422e+05 2024-05-08 19:35:08,960 INFO [main.py:798]
{rank 0/64} MD step = 168800 step time: 00:00:00.353888 Performance: 31.991 ns/day 0.750 hours/ns 1.851 steps/s 2024-05-08 19:35:16,176 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 110.42 -5581.8 12102 -17684 -17684 4.3437 4.6013 2.577 2.1432e+05 2024-05-08 19:35:52,660 INFO [main.py:798]
{rank 0/64} MD step = 168900 step time: 00:00:00.387741 Performance: 31.995 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-08 19:36:03,737 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 111.7 -5387.8 12242 -17630 -17630 4.3449 4.6053 2.5779 2.1443e+05 2024-05-08 19:36:40,995 INFO [main.py:798]
{rank 0/64} MD step = 169000 step time: 00:00:00.398054 Performance: 31.997 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-08 19:36:46,729 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 110.85 -5537.5 12149 -17687 -17687 4.3482 4.6085 2.5797 2.1458e+05 2024-05-08 19:37:26,287 INFO [main.py:798]
{rank 0/64} MD step = 169100 step time: 00:00:00.440312 Performance: 32.000 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-08 19:37:31,828 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 109.49 -5561.5 12000 -17561 -17561 4.3504 4.6145 2.5813 2.1473e+05 2024-05-08 19:38:11,340 INFO [main.py:798]
{rank 0/64} MD step = 169200 step time: 00:00:00.332437 Performance: 32.003 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-08 19:38:26,571 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 169200 33840 111.36 -5450.2 12205 -17655 -17655 4.3531 4.6175 2.5832 2.1486e+05 2024-05-08 19:39:04,342 INFO [main.py:798]
{rank 0/64} MD step = 169300 step time: 00:00:00.352874 Performance: 32.004 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-08 19:39:08,293 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 109.61 -5619.5 12013 -17633 -17633 4.3558 4.6207 2.5846 2.1499e+05 2024-05-08 19:39:52,021 INFO [main.py:798]
{rank 0/64} MD step = 169400 step time: 00:00:00.349135 Performance: 32.006 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-08 19:40:00,236 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 111.83 -5401 12256 -17657 -17657 4.3574 4.6232 2.5866 2.1512e+05 2024-05-08 19:40:37,359 INFO [main.py:798]
{rank 0/64} MD step = 169500 step time: 00:00:00.387858 Performance: 32.009 ns/day 0.750 hours/ns 1.852 steps/s 2024-05-08 19:40:44,364 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 108.51 -5571.8 11893 -17465 -17465 4.3586 4.6266 2.5884 2.1523e+05 2024-05-08 19:41:21,468 INFO [main.py:798]
{rank 0/64} MD step = 169600 step time: 00:00:00.376198 Performance: 32.012 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-08 19:41:26,140 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 110.94 -5359.6 12160 -17519 -17519 4.3607 4.6292 2.5904 2.1535e+05 2024-05-08 19:42:07,356 INFO [main.py:798]
{rank 0/64} MD step = 169700 step time: 00:00:00.413948 Performance: 32.015 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-08 19:42:14,990 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 110.85 -5380.4 12149 -17530 -17530 4.3627 4.6338 2.5916 2.1548e+05 2024-05-08 19:42:53,496 INFO [main.py:798]
{rank 0/64} MD step = 169800 step time: 00:00:00.392343 Performance: 32.018 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-08 19:43:00,925 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 108.69 -5531.2 11913 -17444 -17444 4.3637 4.6374 2.593 2.1563e+05 2024-05-08 19:43:38,672 INFO [main.py:798]
{rank 0/64} MD step = 169900 step time: 00:00:00.403209 Performance: 32.021 ns/day 0.750 hours/ns 1.853 steps/s 2024-05-08 19:43:45,878 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 110.9 -5257.1 12155 -17412 -17412 4.3647 4.6409 2.5935 2.1574e+05 2024-05-08 19:44:22,957 INFO [main.py:798]
{rank 0/64} MD step = 170000 step time: 00:00:00.375502 Performance: 32.024 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-08 19:44:30,724 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 110.94 -5514.3 12160 -17674 -17674 4.3682 4.6452 2.5937 2.1584e+05 2024-05-08 19:45:08,691 INFO [main.py:798]
{rank 0/64} MD step = 170100 step time: 00:00:00.425081 Performance: 32.027 ns/day 0.749 hours/ns 1.853 steps/s 2024-05-08 19:45:15,418 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 111.08 -5191.2 12174 -17365 -17365 4.3702 4.6502 2.5936 2.1601e+05 2024-05-08 19:45:58,654 INFO [main.py:798]
{rank 0/64} MD step = 170200 step time: 00:00:00.358662 Performance: 32.029 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-08 19:46:06,818 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 110.75 -5371.7 12138 -17510 -17510 4.3713 4.6545 2.5941 2.1608e+05 2024-05-08 19:46:44,537 INFO [main.py:798]
{rank 0/64} MD step = 170300 step time: 00:00:00.385678 Performance: 32.031 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-08 19:46:50,909 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 109.92 -5587.6 12048 -17635 -17635 4.3709 4.6586 2.595 2.1622e+05 2024-05-08 19:47:27,955 INFO [main.py:798]
{rank 0/64} MD step = 170400 step time: 00:00:00.384539 Performance: 32.035 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-08 19:47:32,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170400 34080 108.97 -5544.1 11944 -17488 -17488 4.3734 4.6624 2.5962 2.1636e+05 2024-05-08 19:48:11,662 INFO [main.py:798]
{rank 0/64} MD step = 170500 step time: 00:00:00.370693 Performance: 32.039 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-08 19:48:18,510 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 108.94 -5744.2 11939 -17684 -17684 4.3727 4.666 2.5976 2.1643e+05 2024-05-08 19:48:55,092 INFO [main.py:798]
{rank 0/64} MD step = 170600 step time: 00:00:00.363920 Performance: 32.042 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-08 19:49:02,834 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 109.86 -5451.7 12041 -17492 -17492 4.3716 4.6688 2.5991 2.166e+05 2024-05-08 19:49:40,246 INFO [main.py:798]
{rank 0/64} MD step = 170700 step time: 00:00:00.381808 Performance: 32.045 ns/day 0.749 hours/ns 1.854 steps/s 2024-05-08 19:49:46,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 170700 34140 108.28 -5749 11868 -17617 -17617 4.3712 4.6706 2.5997 2.1667e+05 2024-05-08 19:50:25,949 INFO [main.py:798]
{rank 0/64} MD step = 170800 step time: 00:00:00.381677 Performance: 32.048 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-08 19:50:34,569 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 110.21 -5410.4 12079 -17489 -17489 4.3712 4.6729 2.6024 2.1681e+05 2024-05-08 19:51:10,785 INFO [main.py:798]
{rank 0/64} MD step = 170900 step time: 00:00:00.362293 Performance: 32.051 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-08 19:51:17,941 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 110.84 -5352.4 12149 -17501 -17501 4.371 4.6773 2.6044 2.1691e+05 2024-05-08 19:51:54,863 INFO [main.py:798]
{rank 0/64} MD step = 171000 step time: 00:00:00.359543 Performance: 32.055 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-08 19:52:08,230 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 109.15 -5701.6 11963 -17665 -17665 4.3694 4.6819 2.6063 2.1703e+05 2024-05-08 19:52:44,978 INFO [main.py:798]
{rank 0/64} MD step = 171100 step time: 00:00:00.359492 Performance: 32.056 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-08 19:52:50,223 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 109.18 -5606.9 11967 -17574 -17574 4.3705 4.6855 2.6078 2.1719e+05 2024-05-08 19:53:28,986 INFO [main.py:798]
{rank 0/64} MD step = 171200 step time: 00:00:00.362244 Performance: 32.060 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-08 19:53:39,990 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 110.92 -5582.5 12157 -17740 -17740 4.372 4.69 2.6114 2.1729e+05 2024-05-08 19:54:16,664 INFO [main.py:798]
{rank 0/64} MD step = 171300 step time: 00:00:00.351043 Performance: 32.062 ns/day 0.749 hours/ns 1.855 steps/s 2024-05-08 19:54:23,163 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 111.62 -5484.7 12233 -17718 -17718 4.3742 4.6938 2.6133 2.1739e+05 2024-05-08 19:55:05,327 INFO [main.py:798]
{rank 0/64} MD step = 171400 step time: 00:00:00.338598 Performance: 32.064 ns/day 0.749 hours/ns 1.856 steps/s 2024-05-08 19:55:15,323 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 109.75 -5786.9 12028 -17815 -17815 4.3724 4.6965 2.6136 2.1754e+05 2024-05-08 19:55:51,907 INFO [main.py:798]
{rank 0/64} MD step = 171500 step time: 00:00:00.359907 Performance: 32.066 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-08 19:56:01,717 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 109.8 -5792.3 12034 -17826 -17826 4.3727 4.7002 2.6159 2.1766e+05 2024-05-08 19:56:38,418 INFO [main.py:798]
{rank 0/64} MD step = 171600 step time: 00:00:00.359132 Performance: 32.069 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-08 19:56:43,607 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 109.58 -5627.1 12010 -17637 -17637 4.3742 4.7025 2.6177 2.178e+05 2024-05-08 19:57:20,639 INFO [main.py:798]
{rank 0/64} MD step = 171700 step time: 00:00:00.386261 Performance: 32.073 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-08 19:57:26,490 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 171700 34340 111.05 -5572 12171 -17743 -17743 4.3736 4.7083 2.619 2.1792e+05 2024-05-08 19:58:03,494 INFO [main.py:798]
{rank 0/64} MD step = 171800 step time: 00:00:00.389448 Performance: 32.076 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-08 19:58:11,469 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 110.69 -5392 12132 -17524 -17524 4.3742 4.7115 2.6213 2.1803e+05 2024-05-08 19:58:50,354 INFO [main.py:798]
{rank 0/64} MD step = 171900 step time: 00:00:00.338414 Performance: 32.079 ns/day 0.748 hours/ns 1.856 steps/s 2024-05-08 19:58:56,701 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 109.89 -5651.9 12044 -17696 -17696 4.3752 4.7151 2.6234 2.1818e+05 2024-05-08 19:59:34,257 INFO [main.py:798]
{rank 0/64} MD step = 172000 step time: 00:00:00.356977 Performance: 32.082 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-08 19:59:40,510 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172000 34400 109.43 -5753.5 11993 -17747 -17747 4.3752 4.7194 2.6255 2.1831e+05 2024-05-08 20:00:15,110 INFO [main.py:798]
{rank 0/64} MD step = 172100 step time: 00:00:00.393961 Performance: 32.087 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-08 20:00:22,849 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 110.48 -5493.6 12108 -17602 -17602 4.3751 4.7252 2.6258 2.1849e+05 2024-05-08 20:01:01,002 INFO [main.py:798]
{rank 0/64} MD step = 172200 step time: 00:00:00.350606 Performance: 32.090 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-08 20:01:08,532 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 109.42 -5774.5 11992 -17767 -17767 4.3764 4.7301 2.625 2.1862e+05 2024-05-08 20:01:46,131 INFO [main.py:798]
{rank 0/64} MD step = 172300 step time: 00:00:00.432080 Performance: 32.093 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-08 20:01:52,611 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 108.97 -5802.2 11943 -17745 -17745 4.3784 4.7345 2.6251 2.1873e+05 2024-05-08 20:02:31,561 INFO [main.py:798]
{rank 0/64} MD step = 172400 step time: 00:00:00.373777 Performance: 32.096 ns/day 0.748 hours/ns 1.857 steps/s 2024-05-08 20:02:39,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172400 34480 108.33 -5839.4 11873 -17712 -17712 4.3789 4.7389 2.6254 2.1887e+05 2024-05-08 20:03:15,767 INFO [main.py:798]
{rank 0/64} MD step = 172500 step time: 00:00:00.383364 Performance: 32.099 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-08 20:03:23,295 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 110.33 -5651.1 12092 -17743 -17743 4.3796 4.7431 2.6284 2.19e+05 2024-05-08 20:04:04,678 INFO [main.py:798]
{rank 0/64} MD step = 172600 step time: 00:00:00.396251 Performance: 32.101 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-08 20:04:10,553 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 172600 34520 112.73 -5369.5 12355 -17724 -17724 4.3813 4.7459 2.6314 2.1905e+05 2024-05-08 20:04:46,814 INFO [main.py:798]
{rank 0/64} MD step = 172700 step time: 00:00:00.367258 Performance: 32.105 ns/day 0.748 hours/ns 1.858 steps/s 2024-05-08 20:04:53,097 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 110.14 -5841.7 12072 -17913 -17913 4.382 4.7495 2.6326 2.1919e+05 2024-05-08 20:05:30,810 INFO [main.py:798]
{rank 0/64} MD step = 172800 step time: 00:00:00.372788 Performance: 32.108 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-08 20:05:38,659 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 109.38 -5996.6 11988 -17985 -17985 4.3831 4.7539 2.6334 2.1931e+05 2024-05-08 20:06:15,436 INFO [main.py:798]
{rank 0/64} MD step = 172900 step time: 00:00:00.426296 Performance: 32.111 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-08 20:06:23,703 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 111.07 -5826.5 12173 -18000 -18000 4.3836 4.7568 2.6348 2.1946e+05 2024-05-08 20:07:02,463 INFO [main.py:798]
{rank 0/64} MD step = 173000 step time: 00:00:00.377855 Performance: 32.114 ns/day 0.747 hours/ns 1.858 steps/s 2024-05-08 20:07:12,213 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 111.33 -5763.8 12202 -17966 -17966 4.3837 4.759 2.6354 2.1958e+05 2024-05-08 20:07:49,460 INFO [main.py:798]
{rank 0/64} MD step = 173100 step time: 00:00:00.366595 Performance: 32.116 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-08 20:08:02,482 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 111.87 -5607.2 12261 -17869 -17869 4.3859 4.7622 2.6369 2.1976e+05 2024-05-08 20:08:40,666 INFO [main.py:798]
{rank 0/64} MD step = 173200 step time: 00:00:00.395742 Performance: 32.117 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-08 20:08:45,795 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 110.35 -5772.7 12094 -17867 -17867 4.3874 4.7658 2.6375 2.199e+05 2024-05-08 20:09:21,448 INFO [main.py:798]
{rank 0/64} MD step = 173300 step time: 00:00:00.360200 Performance: 32.121 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-08 20:09:25,684 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 108.91 -5837.3 11937 -17774 -17774 4.3887 4.7686 2.639 2.2002e+05 2024-05-08 20:10:04,729 INFO [main.py:798]
{rank 0/64} MD step = 173400 step time: 00:00:00.406605 Performance: 32.125 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-08 20:10:11,798 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 108.7 -5948.5 11914 -17863 -17863 4.3881 4.7714 2.6412 2.2015e+05 2024-05-08 20:10:48,774 INFO [main.py:798]
{rank 0/64} MD step = 173500 step time: 00:00:00.394468 Performance: 32.128 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-08 20:10:54,426 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 109.7 -5808.5 12024 -17832 -17832 4.3868 4.7754 2.6426 2.2028e+05 2024-05-08 20:11:33,117 INFO [main.py:798]
{rank 0/64} MD step = 173600 step time: 00:00:00.395417 Performance: 32.131 ns/day 0.747 hours/ns 1.859 steps/s 2024-05-08 20:11:39,892 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 110.34 -5918.6 12094 -18012 -18012 4.389 4.778 2.6433 2.2039e+05 2024-05-08 20:12:19,136 INFO [main.py:798]
{rank 0/64} MD step = 173700 step time: 00:00:00.350630 Performance: 32.134 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-08 20:12:24,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 173700 34740 109.62 -5828.1 12015 -17843 -17843 4.391 4.7803 2.6435 2.2056e+05 2024-05-08 20:13:03,474 INFO [main.py:798]
{rank 0/64} MD step = 173800 step time: 00:00:00.378392 Performance: 32.137 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-08 20:13:10,688 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 111 -5792.1 12166 -17958 -17958 4.3942 4.7847 2.6449 2.2065e+05 2024-05-08 20:13:47,820 INFO [main.py:798]
{rank 0/64} MD step = 173900 step time: 00:00:00.374516 Performance: 32.141 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-08 20:13:55,040 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 109.27 -5729.6 11976 -17706 -17706 4.3967 4.7884 2.6461 2.2078e+05 2024-05-08 20:14:31,124 INFO [main.py:798]
{rank 0/64} MD step = 174000 step time: 00:00:00.376661 Performance: 32.144 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-08 20:14:35,997 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 109.38 -5606.9 11988 -17595 -17595 4.3991 4.7917 2.648 2.2094e+05 2024-05-08 20:15:14,688 INFO [main.py:798]
{rank 0/64} MD step = 174100 step time: 00:00:00.386980 Performance: 32.148 ns/day 0.747 hours/ns 1.860 steps/s 2024-05-08 20:15:21,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174100 34820 109.93 -5778.8 12048 -17827 -17827 4.401 4.7952 2.6495 2.2105e+05 2024-05-08 20:15:58,837 INFO [main.py:798]
{rank 0/64} MD step = 174200 step time: 00:00:00.344035 Performance: 32.151 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-08 20:16:05,167 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 111.52 -5416.3 12223 -17639 -17639 4.4042 4.7977 2.6497 2.2117e+05 2024-05-08 20:16:44,783 INFO [main.py:798]
{rank 0/64} MD step = 174300 step time: 00:00:00.358312 Performance: 32.154 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-08 20:16:55,075 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 109.61 -5697.4 12014 -17711 -17711 4.408 4.8024 2.6507 2.2128e+05 2024-05-08 20:17:32,317 INFO [main.py:798]
{rank 0/64} MD step = 174400 step time: 00:00:00.354233 Performance: 32.156 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-08 20:17:36,411 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 110.93 -5415.9 12158 -17574 -17574 4.4115 4.8057 2.6534 2.2144e+05 2024-05-08 20:18:13,993 INFO [main.py:798]
{rank 0/64} MD step = 174500 step time: 00:00:00.355632 Performance: 32.160 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-08 20:18:21,697 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 110.67 -5607.5 12130 -17737 -17737 4.4144 4.8089 2.6541 2.2154e+05 2024-05-08 20:18:59,848 INFO [main.py:798]
{rank 0/64} MD step = 174600 step time: 00:00:00.366553 Performance: 32.163 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-08 20:19:12,361 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 109.18 -5906.6 11967 -17873 -17873 4.4178 4.8153 2.6547 2.2166e+05 2024-05-08 20:19:51,977 INFO [main.py:798]
{rank 0/64} MD step = 174700 step time: 00:00:00.398478 Performance: 32.163 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-08 20:19:57,954 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 108.79 -5834.1 11923 -17758 -17758 4.4203 4.8194 2.6573 2.2183e+05 2024-05-08 20:20:37,983 INFO [main.py:798]
{rank 0/64} MD step = 174800 step time: 00:00:00.384607 Performance: 32.166 ns/day 0.746 hours/ns 1.861 steps/s 2024-05-08 20:20:51,286 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 110.89 -5431.5 12154 -17585 -17585 4.4255 4.824 2.659 2.2197e+05 2024-05-08 20:21:28,040 INFO [main.py:798]
{rank 0/64} MD step = 174900 step time: 00:00:00.382817 Performance: 32.167 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-08 20:21:33,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 174900 34980 109.81 -5926.6 12035 -17962 -17962 4.4296 4.8277 2.661 2.2204e+05 2024-05-08 20:22:12,398 INFO [main.py:798]
{rank 0/64} MD step = 175000 step time: 00:00:00.368142 Performance: 32.170 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-08 20:22:20,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175000 35000 109.35 -6082.5 11985 -18068 -18068 4.4324 4.8321 2.6627 2.2218e+05 2024-05-08 20:22:55,903 INFO [main.py:798]
{rank 0/64} MD step = 175100 step time: 00:00:00.390528 Performance: 32.174 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-08 20:23:01,464 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 110.11 -5975.2 12068 -18044 -18044 4.436 4.8362 2.6655 2.2228e+05 2024-05-08 20:23:39,755 INFO [main.py:798]
{rank 0/64} MD step = 175200 step time: 00:00:00.351620 Performance: 32.177 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-08 20:23:46,374 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 110.65 -5946.2 12127 -18073 -18073 4.4397 4.8392 2.6661 2.2245e+05 2024-05-08 20:24:24,544 INFO [main.py:798]
{rank 0/64} MD step = 175300 step time: 00:00:00.376692 Performance: 32.180 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-08 20:24:37,674 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175300 35060 107.96 -6296.5 11832 -18129 -18129 4.4413 4.8436 2.6663 2.2255e+05 2024-05-08 20:25:16,213 INFO [main.py:798]
{rank 0/64} MD step = 175400 step time: 00:00:00.377650 Performance: 32.181 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-08 20:25:23,443 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 108.77 -6135.2 11921 -18056 -18056 4.4441 4.8457 2.6663 2.2267e+05 2024-05-08 20:26:01,087 INFO [main.py:798]
{rank 0/64} MD step = 175500 step time: 00:00:00.395960 Performance: 32.184 ns/day 0.746 hours/ns 1.862 steps/s 2024-05-08 20:26:07,044 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 108.19 -5969.4 11857 -17827 -17827 4.4464 4.8491 2.6664 2.2281e+05 2024-05-08 20:26:41,997 INFO [main.py:798]
{rank 0/64} MD step = 175600 step time: 00:00:00.364494 Performance: 32.188 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-08 20:26:48,330 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 110.78 -5616 12141 -17757 -17757 4.4484 4.8527 2.6679 2.2296e+05 2024-05-08 20:27:24,615 INFO [main.py:798]
{rank 0/64} MD step = 175700 step time: 00:00:00.368392 Performance: 32.192 ns/day 0.746 hours/ns 1.863 steps/s 2024-05-08 20:27:31,292 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 175700 35140 109.53 -5794 12005 -17799 -17799 4.4519 4.8566 2.6696 2.2308e+05 2024-05-08 20:28:08,819 INFO [main.py:798]
{rank 0/64} MD step = 175800 step time: 00:00:00.363098 Performance: 32.195 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-08 20:28:21,000 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 109.38 -5662.8 11988 -17651 -17651 4.4548 4.8613 2.6684 2.2324e+05 2024-05-08 20:29:00,003 INFO [main.py:798]
{rank 0/64} MD step = 175900 step time: 00:00:00.382288 Performance: 32.196 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-08 20:29:06,070 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 110.82 -5857.1 12146 -18003 -18003 4.4582 4.8654 2.6701 2.2333e+05 2024-05-08 20:29:42,671 INFO [main.py:798]
{rank 0/64} MD step = 176000 step time: 00:00:00.374639 Performance: 32.200 ns/day 0.745 hours/ns 1.863 steps/s 2024-05-08 20:29:50,496 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 110.5 -5844.3 12111 -17955 -17955 4.461 4.8691 2.6721 2.2348e+05 2024-05-08 20:30:28,042 INFO [main.py:798]
{rank 0/64} MD step = 176100 step time: 00:00:00.427232 Performance: 32.203 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-08 20:30:36,184 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 109.49 -5911.6 12000 -17912 -17912 4.4633 4.8741 2.6737 2.2361e+05 2024-05-08 20:31:11,548 INFO [main.py:798]
{rank 0/64} MD step = 176200 step time: 00:00:00.358328 Performance: 32.206 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-08 20:31:17,242 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 109.85 -5600.9 12040 -17641 -17641 4.465 4.877 2.6738 2.2376e+05 2024-05-08 20:31:55,678 INFO [main.py:798]
{rank 0/64} MD step = 176300 step time: 00:00:00.436020 Performance: 32.209 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-08 20:32:05,579 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 110.07 -5540.5 12064 -17605 -17605 4.4678 4.88 2.6734 2.239e+05 2024-05-08 20:32:43,262 INFO [main.py:798]
{rank 0/64} MD step = 176400 step time: 00:00:00.394118 Performance: 32.211 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-08 20:32:52,044 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 111.55 -5607.3 12226 -17834 -17834 4.4708 4.8827 2.6755 2.2399e+05 2024-05-08 20:33:30,640 INFO [main.py:798]
{rank 0/64} MD step = 176500 step time: 00:00:00.338068 Performance: 32.214 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-08 20:33:42,409 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 110.52 -5639 12113 -17752 -17752 4.4726 4.8846 2.6759 2.2415e+05 2024-05-08 20:34:19,546 INFO [main.py:798]
{rank 0/64} MD step = 176600 step time: 00:00:00.357255 Performance: 32.215 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-08 20:34:26,308 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 109.29 -5743.6 11978 -17722 -17722 4.4752 4.8883 2.6757 2.2428e+05 2024-05-08 20:35:04,809 INFO [main.py:798]
{rank 0/64} MD step = 176700 step time: 00:00:00.350750 Performance: 32.218 ns/day 0.745 hours/ns 1.864 steps/s 2024-05-08 20:35:11,443 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 108.29 -5844.1 11868 -17712 -17712 4.4755 4.8934 2.6758 2.2438e+05 2024-05-08 20:35:49,581 INFO [main.py:798]
{rank 0/64} MD step = 176800 step time: 00:00:00.349139 Performance: 32.221 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-08 20:35:55,753 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 107.68 -5773.8 11802 -17575 -17575 4.4771 4.895 2.6774 2.2455e+05 2024-05-08 20:36:35,643 INFO [main.py:798]
{rank 0/64} MD step = 176900 step time: 00:00:00.370624 Performance: 32.224 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-08 20:36:43,323 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 111.27 -5332.1 12195 -17527 -17527 4.4786 4.8972 2.6797 2.247e+05 2024-05-08 20:37:22,095 INFO [main.py:798]
{rank 0/64} MD step = 177000 step time: 00:00:00.351425 Performance: 32.226 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-08 20:37:28,933 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 108.9 -5708.3 11936 -17644 -17644 4.4795 4.9019 2.6798 2.2479e+05 2024-05-08 20:38:07,166 INFO [main.py:798]
{rank 0/64} MD step = 177100 step time: 00:00:00.389808 Performance: 32.229 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-08 20:38:13,278 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 109.35 -5546.1 11984 -17531 -17531 4.483 4.9059 2.6811 2.2492e+05 2024-05-08 20:38:50,634 INFO [main.py:798]
{rank 0/64} MD step = 177200 step time: 00:00:00.376584 Performance: 32.232 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-08 20:38:58,718 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 110.63 -5535.9 12125 -17661 -17661 4.4856 4.9076 2.682 2.2504e+05 2024-05-08 20:39:36,074 INFO [main.py:798]
{rank 0/64} MD step = 177300 step time: 00:00:00.399188 Performance: 32.235 ns/day 0.745 hours/ns 1.865 steps/s 2024-05-08 20:39:41,088 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 109.75 -5553.9 12029 -17583 -17583 4.488 4.9107 2.6829 2.2519e+05 2024-05-08 20:40:21,805 INFO [main.py:798]
{rank 0/64} MD step = 177400 step time: 00:00:00.370180 Performance: 32.238 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-08 20:40:34,948 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 109.44 -5708.2 11995 -17703 -17703 4.4887 4.9143 2.6843 2.2526e+05 2024-05-08 20:41:14,408 INFO [main.py:798]
{rank 0/64} MD step = 177500 step time: 00:00:00.424554 Performance: 32.238 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-08 20:41:19,731 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 109.71 -5735.9 12024 -17760 -17760 4.4909 4.9173 2.6857 2.2539e+05 2024-05-08 20:41:57,976 INFO [main.py:798]
{rank 0/64} MD step = 177600 step time: 00:00:00.389768 Performance: 32.242 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-08 20:42:05,253 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 110.15 -5598.3 12073 -17671 -17671 4.4937 4.9208 2.6852 2.2552e+05 2024-05-08 20:42:43,023 INFO [main.py:798]
{rank 0/64} MD step = 177700 step time: 00:00:00.370968 Performance: 32.245 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-08 20:42:48,993 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 109.7 -5680.5 12023 -17703 -17703 4.4952 4.9248 2.6882 2.2568e+05 2024-05-08 20:43:26,306 INFO [main.py:798]
{rank 0/64} MD step = 177800 step time: 00:00:00.384830 Performance: 32.248 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-08 20:43:32,004 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 111.77 -5488.3 12250 -17738 -17738 4.4989 4.9294 2.6881 2.2581e+05 2024-05-08 20:44:11,542 INFO [main.py:798]
{rank 0/64} MD step = 177900 step time: 00:00:00.380203 Performance: 32.251 ns/day 0.744 hours/ns 1.866 steps/s 2024-05-08 20:44:17,858 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 110.51 -5736.1 12112 -17848 -17848 4.4999 4.9312 2.688 2.2596e+05 2024-05-08 20:44:55,293 INFO [main.py:798]
{rank 0/64} MD step = 178000 step time: 00:00:00.375035 Performance: 32.254 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-08 20:45:04,374 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 110.91 -5723.1 12156 -17879 -17879 4.5028 4.9333 2.6907 2.2611e+05 2024-05-08 20:45:39,597 INFO [main.py:798]
{rank 0/64} MD step = 178100 step time: 00:00:00.357787 Performance: 32.257 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-08 20:45:48,349 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 111.75 -5607.1 12247 -17855 -17855 4.5051 4.9379 2.6922 2.2625e+05 2024-05-08 20:46:26,257 INFO [main.py:798]
{rank 0/64} MD step = 178200 step time: 00:00:00.388569 Performance: 32.260 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-08 20:46:30,863 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 110.1 -5841.5 12067 -17909 -17909 4.5078 4.9416 2.6919 2.2641e+05 2024-05-08 20:47:09,037 INFO [main.py:798]
{rank 0/64} MD step = 178300 step time: 00:00:00.409015 Performance: 32.263 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-08 20:47:15,293 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178300 35660 110.97 -5614.2 12163 -17777 -17777 4.5113 4.9473 2.6918 2.2656e+05 2024-05-08 20:47:53,481 INFO [main.py:798]
{rank 0/64} MD step = 178400 step time: 00:00:00.388051 Performance: 32.266 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-08 20:48:00,015 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 110.35 -5768.4 12094 -17863 -17863 4.5132 4.951 2.6914 2.2669e+05 2024-05-08 20:48:36,948 INFO [main.py:798]
{rank 0/64} MD step = 178500 step time: 00:00:00.380088 Performance: 32.270 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-08 20:48:51,907 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 111.16 -5480.6 12184 -17664 -17664 4.5164 4.9536 2.692 2.2684e+05 2024-05-08 20:49:30,849 INFO [main.py:798]
{rank 0/64} MD step = 178600 step time: 00:00:00.369972 Performance: 32.270 ns/day 0.744 hours/ns 1.867 steps/s 2024-05-08 20:49:38,022 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 108.58 -5700.5 11900 -17601 -17601 4.5174 4.9566 2.6928 2.2695e+05 2024-05-08 20:50:16,845 INFO [main.py:798]
{rank 0/64} MD step = 178700 step time: 00:00:00.405556 Performance: 32.272 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-08 20:50:22,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 178700 35740 111.23 -5525.2 12190 -17716 -17716 4.5196 4.9591 2.694 2.2709e+05 2024-05-08 20:51:00,624 INFO [main.py:798]
{rank 0/64} MD step = 178800 step time: 00:00:00.389530 Performance: 32.275 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-08 20:51:06,921 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 110.46 -5511 12106 -17617 -17617 4.5227 4.9621 2.6941 2.2722e+05 2024-05-08 20:51:44,184 INFO [main.py:798]
{rank 0/64} MD step = 178900 step time: 00:00:00.390301 Performance: 32.279 ns/day 0.744 hours/ns 1.868 steps/s 2024-05-08 20:51:50,062 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 109.24 -5674.9 11973 -17648 -17648 4.5248 4.9637 2.6947 2.2733e+05 2024-05-08 20:52:26,765 INFO [main.py:798]
{rank 0/64} MD step = 179000 step time: 00:00:00.364309 Performance: 32.283 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-08 20:52:33,755 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 110.64 -5476.7 12126 -17603 -17603 4.5275 4.967 2.6959 2.275e+05 2024-05-08 20:53:11,452 INFO [main.py:798]
{rank 0/64} MD step = 179100 step time: 00:00:00.371332 Performance: 32.285 ns/day 0.743 hours/ns 1.868 steps/s 2024-05-08 20:53:18,042 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 108.58 -5791.6 11901 -17692 -17692 4.5311 4.9716 2.697 2.2762e+05 2024-05-08 20:53:56,505 INFO [main.py:798]
{rank 0/64} MD step = 179200 step time: 00:00:00.359071 Performance: 32.288 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 20:54:04,565 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 111.11 -5542 12178 -17720 -17720 4.5336 4.9751 2.6964 2.2775e+05 2024-05-08 20:54:48,236 INFO [main.py:798]
{rank 0/64} MD step = 179300 step time: 00:00:00.368548 Performance: 32.289 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 20:54:54,697 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 110.88 -5530.6 12152 -17683 -17683 4.5341 4.9803 2.6978 2.2783e+05 2024-05-08 20:55:33,096 INFO [main.py:798]
{rank 0/64} MD step = 179400 step time: 00:00:00.379161 Performance: 32.292 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 20:55:39,168 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 110.35 -5608.1 12094 -17702 -17702 4.538 4.9839 2.6993 2.2799e+05 2024-05-08 20:56:17,101 INFO [main.py:798]
{rank 0/64} MD step = 179500 step time: 00:00:00.384793 Performance: 32.295 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 20:56:31,133 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 109.55 -5566.2 12007 -17573 -17573 4.5402 4.9878 2.7012 2.281e+05 2024-05-08 20:57:08,357 INFO [main.py:798]
{rank 0/64} MD step = 179600 step time: 00:00:00.374499 Performance: 32.296 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 20:57:22,642 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 110.8 -5539.5 12143 -17683 -17683 4.5441 4.9931 2.7027 2.2823e+05 2024-05-08 20:58:01,328 INFO [main.py:798]
{rank 0/64} MD step = 179700 step time: 00:00:00.397572 Performance: 32.296 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 20:58:14,750 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 108.87 -5604.5 11932 -17537 -17537 4.5447 4.9968 2.7051 2.284e+05 2024-05-08 20:58:51,258 INFO [main.py:798]
{rank 0/64} MD step = 179800 step time: 00:00:00.383451 Performance: 32.297 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 20:59:08,135 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 111.02 -5587.8 12168 -17756 -17756 4.5484 5.0005 2.7047 2.2849e+05 2024-05-08 20:59:46,702 INFO [main.py:798]
{rank 0/64} MD step = 179900 step time: 00:00:00.375382 Performance: 32.297 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 20:59:58,281 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 109.05 -5617.9 11951 -17569 -17569 4.5502 5.0043 2.7053 2.2869e+05 2024-05-08 21:00:36,080 INFO [main.py:798]
{rank 0/64} MD step = 180000 step time: 00:00:00.383783 Performance: 32.298 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 21:00:43,492 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 110.26 -5573.2 12084 -17657 -17657 4.551 5.0084 2.7081 2.2879e+05 2024-05-08 21:01:20,839 INFO [main.py:798]
{rank 0/64} MD step = 180100 step time: 00:00:00.382626 Performance: 32.301 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 21:01:27,725 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 108.78 -5807.7 11922 -17730 -17730 4.5553 5.0117 2.7093 2.2889e+05 2024-05-08 21:02:05,460 INFO [main.py:798]
{rank 0/64} MD step = 180200 step time: 00:00:00.375919 Performance: 32.304 ns/day 0.743 hours/ns 1.869 steps/s 2024-05-08 21:02:12,318 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 108.88 -5776 11934 -17710 -17710 4.5581 5.0167 2.7097 2.2901e+05 2024-05-08 21:02:50,264 INFO [main.py:798]
{rank 0/64} MD step = 180300 step time: 00:00:00.367876 Performance: 32.307 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-08 21:02:55,108 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 110.61 -5488.5 12123 -17611 -17611 4.5605 5.0208 2.712 2.2916e+05 2024-05-08 21:03:36,831 INFO [main.py:798]
{rank 0/64} MD step = 180400 step time: 00:00:00.430932 Performance: 32.309 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-08 21:03:49,397 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 180400 36080 109.63 -5590.3 12016 -17606 -17606 4.563 5.0242 2.7146 2.2928e+05 2024-05-08 21:04:26,098 INFO [main.py:798]
{rank 0/64} MD step = 180500 step time: 00:00:00.380988 Performance: 32.310 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-08 21:04:38,014 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 108.96 -5680.4 11942 -17622 -17622 4.5637 5.0276 2.716 2.2938e+05 2024-05-08 21:05:18,873 INFO [main.py:798]
{rank 0/64} MD step = 180600 step time: 00:00:00.347318 Performance: 32.311 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-08 21:05:24,816 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 109.62 -5568.2 12014 -17582 -17582 4.5655 5.0327 2.7188 2.2952e+05 2024-05-08 21:06:05,013 INFO [main.py:798]
{rank 0/64} MD step = 180700 step time: 00:00:00.356265 Performance: 32.313 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-08 21:06:11,113 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 108.57 -5745.2 11900 -17645 -17645 4.5667 5.0364 2.7187 2.2967e+05 2024-05-08 21:06:49,198 INFO [main.py:798]
{rank 0/64} MD step = 180800 step time: 00:00:00.368931 Performance: 32.316 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-08 21:07:01,290 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 111.14 -5377.6 12181 -17559 -17559 4.5683 5.0395 2.7192 2.2976e+05 2024-05-08 21:07:41,798 INFO [main.py:798]
{rank 0/64} MD step = 180900 step time: 00:00:00.392029 Performance: 32.317 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-08 21:07:48,292 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 109.6 -5471.2 12013 -17484 -17484 4.5694 5.0435 2.7207 2.299e+05 2024-05-08 21:08:26,575 INFO [main.py:798]
{rank 0/64} MD step = 181000 step time: 00:00:00.405788 Performance: 32.319 ns/day 0.743 hours/ns 1.870 steps/s 2024-05-08 21:08:33,348 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 181000 36200 110.19 -5508.6 12077 -17585 -17585 4.5699 5.048 2.7243 2.2999e+05 2024-05-08 21:09:08,825 INFO [main.py:798]
{rank 0/64} MD step = 181100 step time: 00:00:00.349349 Performance: 32.323 ns/day 0.743 hours/ns 1.871 steps/s 2024-05-08 21:09:16,802 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 109.53 -5699.3 12004 -17704 -17704 4.5739 5.0514 2.7265 2.3012e+05 2024-05-08 21:09:54,865 INFO [main.py:798]
{rank 0/64} MD step = 181200 step time: 00:00:00.396254 Performance: 32.326 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-08 21:10:01,525 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 109.2 -5698.9 11969 -17668 -17668 4.5749 5.0574 2.7286 2.3021e+05 2024-05-08 21:10:39,290 INFO [main.py:798]
{rank 0/64} MD step = 181300 step time: 00:00:00.416866 Performance: 32.329 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-08 21:11:04,857 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 110.7 -5646.7 12133 -17779 -17779 4.5768 5.0629 2.7288 2.3037e+05 2024-05-08 21:11:42,194 INFO [main.py:798]
{rank 0/64} MD step = 181400 step time: 00:00:00.380265 Performance: 32.326 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-08 21:11:48,145 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 109.12 -5817.1 11959 -17776 -17776 4.5765 5.0671 2.7325 2.3049e+05 2024-05-08 21:12:25,859 INFO [main.py:798]
{rank 0/64} MD step = 181500 step time: 00:00:00.377685 Performance: 32.329 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-08 21:12:30,453 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 111.6 -5447.4 12232 -17679 -17679 4.5781 5.0698 2.7349 2.3065e+05 2024-05-08 21:13:08,473 INFO [main.py:798]
{rank 0/64} MD step = 181600 step time: 00:00:00.352520 Performance: 32.332 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-08 21:13:18,557 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 109.54 -5594.4 12006 -17600 -17600 4.5788 5.0739 2.7373 2.3076e+05 2024-05-08 21:13:54,558 INFO [main.py:798]
{rank 0/64} MD step = 181700 step time: 00:00:00.393532 Performance: 32.335 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-08 21:13:58,759 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 109.07 -5660.1 11955 -17615 -17615 4.58 5.0758 2.7395 2.309e+05 2024-05-08 21:14:39,299 INFO [main.py:798]
{rank 0/64} MD step = 181800 step time: 00:00:00.431729 Performance: 32.338 ns/day 0.742 hours/ns 1.871 steps/s 2024-05-08 21:14:48,233 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 108.47 -5772.8 11888 -17661 -17661 4.5812 5.0818 2.7413 2.3104e+05 2024-05-08 21:15:25,854 INFO [main.py:798]
{rank 0/64} MD step = 181900 step time: 00:00:00.367458 Performance: 32.340 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-08 21:15:32,093 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 112.59 -5173.8 12340 -17514 -17514 4.5824 5.0875 2.7431 2.3119e+05 2024-05-08 21:16:09,673 INFO [main.py:798]
{rank 0/64} MD step = 182000 step time: 00:00:00.386010 Performance: 32.343 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-08 21:16:15,575 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 109.38 -5769.8 11988 -17758 -17758 4.5823 5.0931 2.7454 2.3129e+05 2024-05-08 21:16:54,306 INFO [main.py:798]
{rank 0/64} MD step = 182100 step time: 00:00:00.398113 Performance: 32.346 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-08 21:17:00,426 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 111.07 -5516.3 12174 -17690 -17690 4.5844 5.0964 2.747 2.3142e+05 2024-05-08 21:17:38,655 INFO [main.py:798]
{rank 0/64} MD step = 182200 step time: 00:00:00.347432 Performance: 32.349 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-08 21:17:46,343 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 107.93 -5994.9 11830 -17824 -17824 4.5851 5.0995 2.7488 2.3153e+05 2024-05-08 21:18:23,680 INFO [main.py:798]
{rank 0/64} MD step = 182300 step time: 00:00:00.344815 Performance: 32.352 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-08 21:18:30,760 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 110.49 -5762.1 12110 -17872 -17872 4.5849 5.1038 2.7505 2.3167e+05 2024-05-08 21:19:08,376 INFO [main.py:798]
{rank 0/64} MD step = 182400 step time: 00:00:00.364013 Performance: 32.355 ns/day 0.742 hours/ns 1.872 steps/s 2024-05-08 21:19:12,851 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 109.88 -5853.8 12043 -17897 -17897 4.5877 5.1067 2.7523 2.3181e+05 2024-05-08 21:19:52,150 INFO [main.py:798]
{rank 0/64} MD step = 182500 step time: 00:00:00.347935 Performance: 32.358 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-08 21:19:58,111 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 110.05 -5849.3 12062 -17911 -17911 4.5886 5.1119 2.7536 2.3194e+05 2024-05-08 21:20:38,083 INFO [main.py:798]
{rank 0/64} MD step = 182600 step time: 00:00:00.436684 Performance: 32.361 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-08 21:20:43,246 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 109.74 -5936.8 12028 -17965 -17965 4.5894 5.1174 2.7537 2.3208e+05 2024-05-08 21:21:23,042 INFO [main.py:798]
{rank 0/64} MD step = 182700 step time: 00:00:00.363375 Performance: 32.363 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-08 21:21:29,597 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 109.13 -6040.5 11961 -18001 -18001 4.5893 5.1215 2.7554 2.3222e+05 2024-05-08 21:22:06,539 INFO [main.py:798]
{rank 0/64} MD step = 182800 step time: 00:00:00.406955 Performance: 32.367 ns/day 0.742 hours/ns 1.873 steps/s 2024-05-08 21:22:11,925 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 110.97 -5822.1 12163 -17985 -17985 4.5889 5.1246 2.7574 2.3233e+05 2024-05-08 21:22:51,849 INFO [main.py:798]
{rank 0/64} MD step = 182900 step time: 00:00:00.402616 Performance: 32.369 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-08 21:22:58,093 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 109.75 -5722.9 12028 -17751 -17751 4.5909 5.1286 2.7599 2.3247e+05 2024-05-08 21:23:35,260 INFO [main.py:798]
{rank 0/64} MD step = 183000 step time: 00:00:00.386085 Performance: 32.373 ns/day 0.741 hours/ns 1.873 steps/s 2024-05-08 21:23:41,360 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 109.25 -5918.7 11974 -17892 -17892 4.5908 5.1327 2.7627 2.3258e+05 2024-05-08 21:24:19,216 INFO [main.py:798]
{rank 0/64} MD step = 183100 step time: 00:00:00.396461 Performance: 32.376 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-08 21:24:26,126 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 110.16 -5688.1 12073 -17761 -17761 4.5892 5.1367 2.7639 2.3274e+05 2024-05-08 21:25:03,686 INFO [main.py:798]
{rank 0/64} MD step = 183200 step time: 00:00:00.375610 Performance: 32.379 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-08 21:25:10,667 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 110.94 -5604.2 12160 -17764 -17764 4.5916 5.1412 2.7641 2.3286e+05 2024-05-08 21:25:48,893 INFO [main.py:798]
{rank 0/64} MD step = 183300 step time: 00:00:00.430195 Performance: 32.381 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-08 21:25:55,585 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 112.65 -5526.2 12347 -17873 -17873 4.5917 5.1458 2.7659 2.33e+05 2024-05-08 21:26:33,769 INFO [main.py:798]
{rank 0/64} MD step = 183400 step time: 00:00:00.375216 Performance: 32.384 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-08 21:26:44,230 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 108.46 -5845.9 11888 -17733 -17733 4.5913 5.1489 2.7672 2.3318e+05 2024-05-08 21:27:23,348 INFO [main.py:798]
{rank 0/64} MD step = 183500 step time: 00:00:00.379556 Performance: 32.385 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-08 21:27:29,854 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 108.65 -5745.4 11908 -17654 -17654 4.5928 5.1535 2.7681 2.333e+05 2024-05-08 21:28:07,193 INFO [main.py:798]
{rank 0/64} MD step = 183600 step time: 00:00:00.389995 Performance: 32.389 ns/day 0.741 hours/ns 1.874 steps/s 2024-05-08 21:28:13,435 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 111.15 -5658.2 12182 -17840 -17840 4.5942 5.1569 2.7717 2.3335e+05 2024-05-08 21:28:50,229 INFO [main.py:798]
{rank 0/64} MD step = 183700 step time: 00:00:00.373547 Performance: 32.392 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-08 21:29:01,705 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 111.85 -5339 12259 -17598 -17598 4.5952 5.1605 2.7728 2.335e+05 2024-05-08 21:29:39,073 INFO [main.py:798]
{rank 0/64} MD step = 183800 step time: 00:00:00.375864 Performance: 32.393 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-08 21:29:46,844 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 110.94 -5653.3 12159 -17812 -17812 4.5959 5.1649 2.7726 2.3362e+05 2024-05-08 21:30:23,969 INFO [main.py:798]
{rank 0/64} MD step = 183900 step time: 00:00:00.433256 Performance: 32.396 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-08 21:30:36,583 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 183900 36780 109.52 -5848 12003 -17851 -17851 4.5959 5.1663 2.7728 2.3371e+05 2024-05-08 21:31:16,205 INFO [main.py:798]
{rank 0/64} MD step = 184000 step time: 00:00:00.389117 Performance: 32.397 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-08 21:31:24,903 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 109.87 -5777.2 12042 -17819 -17819 4.5975 5.1669 2.7736 2.3384e+05 2024-05-08 21:32:04,469 INFO [main.py:798]
{rank 0/64} MD step = 184100 step time: 00:00:00.367832 Performance: 32.398 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-08 21:32:10,111 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 109.47 -5870.6 11999 -17869 -17869 4.5982 5.1719 2.7743 2.3397e+05 2024-05-08 21:32:47,590 INFO [main.py:798]
{rank 0/64} MD step = 184200 step time: 00:00:00.388374 Performance: 32.402 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-08 21:32:54,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184200 36840 109.18 -5694.7 11966 -17661 -17661 4.5995 5.1765 2.7757 2.3413e+05 2024-05-08 21:33:32,377 INFO [main.py:798]
{rank 0/64} MD step = 184300 step time: 00:00:00.364371 Performance: 32.404 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-08 21:33:37,530 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 109.82 -5714.6 12036 -17751 -17751 4.6004 5.1809 2.7761 2.3426e+05 2024-05-08 21:34:15,875 INFO [main.py:798]
{rank 0/64} MD step = 184400 step time: 00:00:00.351405 Performance: 32.408 ns/day 0.741 hours/ns 1.875 steps/s 2024-05-08 21:34:21,946 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 110.21 -5634.2 12079 -17713 -17713 4.6022 5.1852 2.7772 2.3439e+05 2024-05-08 21:35:02,841 INFO [main.py:798]
{rank 0/64} MD step = 184500 step time: 00:00:00.367680 Performance: 32.410 ns/day 0.741 hours/ns 1.876 steps/s 2024-05-08 21:35:09,311 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 108.3 -5719.2 11869 -17589 -17589 4.6027 5.1883 2.7777 2.3454e+05 2024-05-08 21:35:49,852 INFO [main.py:798]
{rank 0/64} MD step = 184600 step time: 00:00:00.416087 Performance: 32.412 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-08 21:35:56,874 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 109.8 -5543.5 12034 -17578 -17578 4.6031 5.193 2.7783 2.3465e+05 2024-05-08 21:36:34,006 INFO [main.py:798]
{rank 0/64} MD step = 184700 step time: 00:00:00.355004 Performance: 32.415 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-08 21:36:40,578 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 184700 36940 110.18 -5705 12076 -17781 -17781 4.6053 5.1947 2.78 2.3479e+05 2024-05-08 21:37:17,869 INFO [main.py:798]
{rank 0/64} MD step = 184800 step time: 00:00:00.359050 Performance: 32.418 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-08 21:37:23,811 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 109.82 -5558.2 12037 -17595 -17595 4.6061 5.1988 2.7813 2.3494e+05 2024-05-08 21:38:03,468 INFO [main.py:798]
{rank 0/64} MD step = 184900 step time: 00:00:00.376765 Performance: 32.421 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-08 21:38:09,213 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 110.1 -5443.4 12067 -17510 -17510 4.6066 5.2002 2.7828 2.3508e+05 2024-05-08 21:38:47,501 INFO [main.py:798]
{rank 0/64} MD step = 185000 step time: 00:00:00.352148 Performance: 32.424 ns/day 0.740 hours/ns 1.876 steps/s 2024-05-08 21:38:54,617 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 110.25 -5549.5 12083 -17633 -17633 4.6063 5.204 2.7821 2.3516e+05 2024-05-08 21:39:32,731 INFO [main.py:798]
{rank 0/64} MD step = 185100 step time: 00:00:00.345133 Performance: 32.426 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-08 21:39:38,550 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 109.97 -5397.5 12053 -17450 -17450 4.6066 5.2087 2.7841 2.3527e+05 2024-05-08 21:40:13,504 INFO [main.py:798]
{rank 0/64} MD step = 185200 step time: 00:00:00.368171 Performance: 32.430 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-08 21:40:18,138 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 109.85 -5405 12040 -17445 -17445 4.6065 5.2128 2.7855 2.3541e+05 2024-05-08 21:40:57,342 INFO [main.py:798]
{rank 0/64} MD step = 185300 step time: 00:00:00.356396 Performance: 32.433 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-08 21:41:04,387 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 110.44 -5295.7 12105 -17401 -17401 4.6083 5.2179 2.7877 2.3554e+05 2024-05-08 21:41:41,227 INFO [main.py:798]
{rank 0/64} MD step = 185400 step time: 00:00:00.358546 Performance: 32.437 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-08 21:41:47,263 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 108.77 -5602.5 11921 -17523 -17523 4.6109 5.2229 2.7898 2.3566e+05 2024-05-08 21:42:27,853 INFO [main.py:798]
{rank 0/64} MD step = 185500 step time: 00:00:00.378476 Performance: 32.439 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-08 21:42:34,306 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 110.27 -5306.1 12086 -17392 -17392 4.6125 5.2284 2.7912 2.3582e+05 2024-05-08 21:43:11,143 INFO [main.py:798]
{rank 0/64} MD step = 185600 step time: 00:00:00.319150 Performance: 32.442 ns/day 0.740 hours/ns 1.877 steps/s 2024-05-08 21:43:18,615 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 109.6 -5588 12012 -17600 -17600 4.6141 5.2325 2.7931 2.3593e+05 2024-05-08 21:43:55,899 INFO [main.py:798]
{rank 0/64} MD step = 185700 step time: 00:00:00.347811 Performance: 32.445 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-08 21:44:01,586 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 110.29 -5369.3 12088 -17458 -17458 4.6144 5.236 2.7938 2.3607e+05 2024-05-08 21:44:40,468 INFO [main.py:798]
{rank 0/64} MD step = 185800 step time: 00:00:00.338160 Performance: 32.448 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-08 21:44:47,733 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 108.89 -5503 11935 -17438 -17438 4.6168 5.2395 2.7951 2.362e+05 2024-05-08 21:45:25,618 INFO [main.py:798]
{rank 0/64} MD step = 185900 step time: 00:00:00.352505 Performance: 32.450 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-08 21:45:31,244 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 111.02 -5234.7 12168 -17402 -17402 4.6206 5.2444 2.7971 2.3629e+05 2024-05-08 21:46:09,313 INFO [main.py:798]
{rank 0/64} MD step = 186000 step time: 00:00:00.359229 Performance: 32.453 ns/day 0.740 hours/ns 1.878 steps/s 2024-05-08 21:46:16,465 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 110.56 -5316.3 12118 -17434 -17434 4.623 5.2475 2.7971 2.364e+05 2024-05-08 21:46:56,650 INFO [main.py:798]
{rank 0/64} MD step = 186100 step time: 00:00:00.350768 Performance: 32.455 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-08 21:47:02,871 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 109.35 -5768.8 11985 -17753 -17753 4.6257 5.2499 2.7987 2.3649e+05 2024-05-08 21:47:39,580 INFO [main.py:798]
{rank 0/64} MD step = 186200 step time: 00:00:00.339846 Performance: 32.459 ns/day 0.739 hours/ns 1.878 steps/s 2024-05-08 21:47:46,291 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 186200 37240 110.38 -5521.1 12098 -17619 -17619 4.6285 5.2547 2.7988 2.3664e+05 2024-05-08 21:48:23,688 INFO [main.py:798]
{rank 0/64} MD step = 186300 step time: 00:00:00.379559 Performance: 32.462 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-08 21:48:30,361 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 109.82 -5557.8 12037 -17594 -17594 4.6296 5.2571 2.7996 2.3675e+05 2024-05-08 21:49:08,842 INFO [main.py:798]
{rank 0/64} MD step = 186400 step time: 00:00:00.372591 Performance: 32.464 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-08 21:49:15,504 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 109.81 -5718.7 12035 -17754 -17754 4.6333 5.2601 2.8001 2.3688e+05 2024-05-08 21:49:52,862 INFO [main.py:798]
{rank 0/64} MD step = 186500 step time: 00:00:00.357801 Performance: 32.467 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-08 21:49:59,397 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 110.48 -5362.6 12109 -17471 -17471 4.6353 5.2629 2.8005 2.3704e+05 2024-05-08 21:50:40,001 INFO [main.py:798]
{rank 0/64} MD step = 186600 step time: 00:00:00.403788 Performance: 32.469 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-08 21:50:46,071 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 110.79 -5569.7 12142 -17712 -17712 4.637 5.2656 2.8013 2.3717e+05 2024-05-08 21:51:23,517 INFO [main.py:798]
{rank 0/64} MD step = 186700 step time: 00:00:00.340698 Performance: 32.473 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-08 21:51:29,476 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 110.77 -5432 12141 -17573 -17573 4.6391 5.2688 2.8022 2.3727e+05 2024-05-08 21:52:06,699 INFO [main.py:798]
{rank 0/64} MD step = 186800 step time: 00:00:00.408458 Performance: 32.476 ns/day 0.739 hours/ns 1.879 steps/s 2024-05-08 21:52:13,450 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 110.47 -5462.4 12107 -17570 -17570 4.6413 5.2732 2.803 2.3739e+05 2024-05-08 21:52:52,105 INFO [main.py:798]
{rank 0/64} MD step = 186900 step time: 00:00:00.384440 Performance: 32.478 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-08 21:52:57,070 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 110.53 -5485.2 12114 -17600 -17600 4.6444 5.2749 2.8042 2.375e+05 2024-05-08 21:53:36,616 INFO [main.py:798]
{rank 0/64} MD step = 187000 step time: 00:00:00.406779 Performance: 32.481 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-08 21:53:42,710 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 187000 37400 110.18 -5518.7 12075 -17594 -17594 4.6469 5.2793 2.8042 2.3767e+05 2024-05-08 21:54:22,567 INFO [main.py:798]
{rank 0/64} MD step = 187100 step time: 00:00:00.373653 Performance: 32.484 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-08 21:54:28,594 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 110.65 -5386.2 12127 -17513 -17513 4.6493 5.2833 2.806 2.3779e+05 2024-05-08 21:55:05,851 INFO [main.py:798]
{rank 0/64} MD step = 187200 step time: 00:00:00.381121 Performance: 32.487 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-08 21:55:11,546 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 110.08 -5556.2 12065 -17621 -17621 4.653 5.2872 2.808 2.3787e+05 2024-05-08 21:55:50,299 INFO [main.py:798]
{rank 0/64} MD step = 187300 step time: 00:00:00.356780 Performance: 32.490 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-08 21:55:56,111 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 112.43 -5344.6 12323 -17667 -17667 4.658 5.2927 2.8098 2.3799e+05 2024-05-08 21:56:32,656 INFO [main.py:798]
{rank 0/64} MD step = 187400 step time: 00:00:00.366985 Performance: 32.493 ns/day 0.739 hours/ns 1.880 steps/s 2024-05-08 21:56:38,966 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 111.89 -5310.8 12263 -17574 -17574 4.6604 5.2962 2.8113 2.381e+05 2024-05-08 21:57:16,514 INFO [main.py:798]
{rank 0/64} MD step = 187500 step time: 00:00:00.373396 Performance: 32.496 ns/day 0.739 hours/ns 1.881 steps/s 2024-05-08 21:57:21,013 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 109.35 -5763.6 11985 -17749 -17749 4.6637 5.2984 2.8131 2.3824e+05 2024-05-08 21:58:01,386 INFO [main.py:798]
{rank 0/64} MD step = 187600 step time: 00:00:00.386646 Performance: 32.499 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-08 21:58:09,260 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 108.49 -5803.4 11890 -17694 -17694 4.6674 5.3005 2.8134 2.3836e+05 2024-05-08 21:58:46,624 INFO [main.py:798]
{rank 0/64} MD step = 187700 step time: 00:00:00.393989 Performance: 32.502 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-08 21:58:51,683 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 110.17 -5574.3 12075 -17649 -17649 4.6689 5.3035 2.8136 2.3849e+05 2024-05-08 21:59:31,235 INFO [main.py:798]
{rank 0/64} MD step = 187800 step time: 00:00:00.367399 Performance: 32.504 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-08 21:59:37,921 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 110.99 -5618.7 12164 -17783 -17783 4.6718 5.3097 2.8139 2.3862e+05 2024-05-08 22:00:15,496 INFO [main.py:798]
{rank 0/64} MD step = 187900 step time: 00:00:00.342469 Performance: 32.507 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-08 22:00:21,857 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 111.57 -5484.2 12228 -17712 -17712 4.6733 5.3141 2.8133 2.3876e+05 2024-05-08 22:00:58,983 INFO [main.py:798]
{rank 0/64} MD step = 188000 step time: 00:00:00.369869 Performance: 32.510 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-08 22:01:15,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188000 37600 109.23 -5690.5 11971 -17662 -17662 4.6736 5.3199 2.8132 2.3888e+05 2024-05-08 22:01:52,577 INFO [main.py:798]
{rank 0/64} MD step = 188100 step time: 00:00:00.388072 Performance: 32.510 ns/day 0.738 hours/ns 1.881 steps/s 2024-05-08 22:01:58,950 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 110.38 -5539.5 12098 -17637 -17637 4.6771 5.3233 2.8142 2.3898e+05 2024-05-08 22:02:36,663 INFO [main.py:798]
{rank 0/64} MD step = 188200 step time: 00:00:00.394237 Performance: 32.513 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-08 22:02:45,870 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 110.13 -5552.8 12070 -17623 -17623 4.6796 5.3274 2.815 2.3914e+05 2024-05-08 22:03:25,601 INFO [main.py:798]
{rank 0/64} MD step = 188300 step time: 00:00:00.347851 Performance: 32.515 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-08 22:03:31,464 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188300 37660 111.27 -5375.1 12196 -17571 -17571 4.6823 5.3323 2.8155 2.3929e+05 2024-05-08 22:04:09,798 INFO [main.py:798]
{rank 0/64} MD step = 188400 step time: 00:00:00.366353 Performance: 32.517 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-08 22:04:16,447 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 109.7 -5725 12023 -17748 -17748 4.6833 5.337 2.8175 2.3938e+05 2024-05-08 22:04:52,631 INFO [main.py:798]
{rank 0/64} MD step = 188500 step time: 00:00:00.360036 Performance: 32.521 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-08 22:04:58,168 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 110.64 -5770.7 12126 -17896 -17896 4.685 5.3403 2.8181 2.3956e+05 2024-05-08 22:05:38,055 INFO [main.py:798]
{rank 0/64} MD step = 188600 step time: 00:00:00.374590 Performance: 32.523 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-08 22:05:43,925 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 109.58 -5740.9 12010 -17750 -17750 4.6859 5.3441 2.8188 2.3969e+05 2024-05-08 22:06:21,405 INFO [main.py:798]
{rank 0/64} MD step = 188700 step time: 00:00:00.367261 Performance: 32.526 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-08 22:06:30,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188700 37740 109.91 -5624.2 12047 -17671 -17671 4.6886 5.3466 2.8171 2.3986e+05 2024-05-08 22:07:10,200 INFO [main.py:798]
{rank 0/64} MD step = 188800 step time: 00:00:00.397687 Performance: 32.528 ns/day 0.738 hours/ns 1.882 steps/s 2024-05-08 22:07:19,616 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 188800 37760 111.19 -5709.9 12187 -17897 -17897 4.6901 5.3509 2.8169 2.3995e+05 2024-05-08 22:07:56,761 INFO [main.py:798]
{rank 0/64} MD step = 188900 step time: 00:00:00.360105 Performance: 32.530 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-08 22:08:06,592 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 109.03 -5751.9 11950 -17702 -17702 4.6933 5.3554 2.8165 2.4009e+05 2024-05-08 22:08:42,542 INFO [main.py:798]
{rank 0/64} MD step = 189000 step time: 00:00:00.367203 Performance: 32.532 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-08 22:08:55,114 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 110.09 -5724.2 12066 -17791 -17791 4.6972 5.3621 2.8151 2.4018e+05 2024-05-08 22:09:31,031 INFO [main.py:798]
{rank 0/64} MD step = 189100 step time: 00:00:00.387194 Performance: 32.534 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-08 22:09:38,056 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 109.89 -5542.9 12044 -17587 -17587 4.7009 5.3664 2.8159 2.4031e+05 2024-05-08 22:10:15,175 INFO [main.py:798]
{rank 0/64} MD step = 189200 step time: 00:00:00.406674 Performance: 32.537 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-08 22:10:21,016 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 110.13 -5595.5 12071 -17666 -17666 4.7029 5.3699 2.8176 2.4046e+05 2024-05-08 22:10:57,422 INFO [main.py:798]
{rank 0/64} MD step = 189300 step time: 00:00:00.361551 Performance: 32.540 ns/day 0.738 hours/ns 1.883 steps/s 2024-05-08 22:11:03,705 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 110.03 -5764.5 12059 -17824 -17824 4.705 5.3728 2.8176 2.4055e+05 2024-05-08 22:11:41,212 INFO [main.py:798]
{rank 0/64} MD step = 189400 step time: 00:00:00.381978 Performance: 32.543 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-08 22:11:49,189 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 110.9 -5717 12155 -17872 -17872 4.7069 5.376 2.8175 2.4066e+05 2024-05-08 22:12:27,617 INFO [main.py:798]
{rank 0/64} MD step = 189500 step time: 00:00:00.386323 Performance: 32.545 ns/day 0.737 hours/ns 1.883 steps/s 2024-05-08 22:12:34,361 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 109.51 -5823.1 12003 -17826 -17826 4.709 5.3803 2.8192 2.4081e+05 2024-05-08 22:13:13,182 INFO [main.py:798]
{rank 0/64} MD step = 189600 step time: 00:00:00.416388 Performance: 32.548 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-08 22:13:18,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 189600 37920 110.55 -5708.9 12116 -17825 -17825 4.7117 5.3855 2.818 2.4095e+05 2024-05-08 22:13:57,268 INFO [main.py:798]
{rank 0/64} MD step = 189700 step time: 00:00:00.404050 Performance: 32.551 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-08 22:14:04,394 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 108.75 -5942.1 11919 -17862 -17862 4.7156 5.391 2.8184 2.4111e+05 2024-05-08 22:14:41,304 INFO [main.py:798]
{rank 0/64} MD step = 189800 step time: 00:00:00.356783 Performance: 32.554 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-08 22:14:48,649 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 110.77 -5816.3 12141 -17957 -17957 4.7173 5.3937 2.8181 2.4121e+05 2024-05-08 22:15:27,625 INFO [main.py:798]
{rank 0/64} MD step = 189900 step time: 00:00:00.356290 Performance: 32.556 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-08 22:15:50,436 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 109.63 -5621.4 12016 -17637 -17637 4.7197 5.3975 2.8193 2.4138e+05 2024-05-08 22:16:27,785 INFO [main.py:798]
{rank 0/64} MD step = 190000 step time: 00:00:00.349977 Performance: 32.554 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-08 22:16:33,854 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 109.58 -5822.9 12010 -17833 -17833 4.7195 5.4017 2.822 2.4146e+05 2024-05-08 22:17:12,512 INFO [main.py:798]
{rank 0/64} MD step = 190100 step time: 00:00:00.350637 Performance: 32.556 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-08 22:17:20,912 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 112 -5518.4 12275 -17793 -17793 4.7221 5.4073 2.822 2.4158e+05 2024-05-08 22:18:00,180 INFO [main.py:798]
{rank 0/64} MD step = 190200 step time: 00:00:00.400286 Performance: 32.558 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-08 22:18:05,094 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 110.98 -5676.5 12164 -17840 -17840 4.7246 5.4092 2.8217 2.4167e+05 2024-05-08 22:18:44,188 INFO [main.py:798]
{rank 0/64} MD step = 190300 step time: 00:00:00.378030 Performance: 32.561 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-08 22:18:51,649 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 109.8 -5801.4 12034 -17835 -17835 4.7266 5.4131 2.8226 2.4183e+05 2024-05-08 22:19:27,484 INFO [main.py:798]
{rank 0/64} MD step = 190400 step time: 00:00:00.356247 Performance: 32.564 ns/day 0.737 hours/ns 1.884 steps/s 2024-05-08 22:19:34,619 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 110.14 -5755 12071 -17826 -17826 4.7289 5.4179 2.8222 2.4198e+05 2024-05-08 22:20:12,763 INFO [main.py:798]
{rank 0/64} MD step = 190500 step time: 00:00:00.376748 Performance: 32.567 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 22:20:19,413 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 108.02 -5840.4 11839 -17679 -17679 4.7315 5.4231 2.8237 2.4211e+05 2024-05-08 22:20:56,387 INFO [main.py:798]
{rank 0/64} MD step = 190600 step time: 00:00:00.405131 Performance: 32.570 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 22:21:03,027 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 110.21 -5565.6 12079 -17644 -17644 4.7304 5.4283 2.8231 2.4222e+05 2024-05-08 22:21:39,808 INFO [main.py:798]
{rank 0/64} MD step = 190700 step time: 00:00:00.375294 Performance: 32.573 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 22:21:46,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190700 38140 110.1 -5545.4 12067 -17612 -17612 4.7333 5.4322 2.8232 2.4234e+05 2024-05-08 22:22:26,649 INFO [main.py:798]
{rank 0/64} MD step = 190800 step time: 00:00:00.347478 Performance: 32.575 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 22:22:35,114 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 190800 38160 110.7 -5377.4 12133 -17511 -17511 4.7359 5.4374 2.825 2.4248e+05 2024-05-08 22:23:12,661 INFO [main.py:798]
{rank 0/64} MD step = 190900 step time: 00:00:00.396856 Performance: 32.577 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 22:23:18,220 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 109.84 -5769.1 12039 -17808 -17808 4.7385 5.4409 2.8244 2.4259e+05 2024-05-08 22:23:54,895 INFO [main.py:798]
{rank 0/64} MD step = 191000 step time: 00:00:00.386827 Performance: 32.581 ns/day 0.737 hours/ns 1.885 steps/s 2024-05-08 22:24:01,421 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 111.28 -5605.8 12196 -17802 -17802 4.7383 5.4444 2.8246 2.4275e+05 2024-05-08 22:24:40,161 INFO [main.py:798]
{rank 0/64} MD step = 191100 step time: 00:00:00.403129 Performance: 32.583 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-08 22:24:52,314 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 110.99 -5559.9 12164 -17724 -17724 4.7408 5.4491 2.8234 2.4289e+05 2024-05-08 22:25:31,674 INFO [main.py:798]
{rank 0/64} MD step = 191200 step time: 00:00:00.397261 Performance: 32.584 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-08 22:25:37,127 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 111.09 -5477.5 12176 -17654 -17654 4.742 5.4532 2.8237 2.4301e+05 2024-05-08 22:26:18,695 INFO [main.py:798]
{rank 0/64} MD step = 191300 step time: 00:00:00.372418 Performance: 32.585 ns/day 0.737 hours/ns 1.886 steps/s 2024-05-08 22:26:28,466 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 109.33 -5569.1 11983 -17552 -17552 4.7413 5.4563 2.8239 2.4314e+05 2024-05-08 22:27:05,092 INFO [main.py:798]
{rank 0/64} MD step = 191400 step time: 00:00:00.386576 Performance: 32.588 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 22:27:16,285 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191400 38280 110.72 -5551.6 12135 -17687 -17687 4.7441 5.4613 2.8251 2.4321e+05 2024-05-08 22:27:50,230 INFO [main.py:798]
{rank 0/64} MD step = 191500 step time: 00:00:00.340404 Performance: 32.590 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 22:27:55,209 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 110.37 -5555.3 12097 -17653 -17653 4.745 5.4663 2.8233 2.4335e+05 2024-05-08 22:28:34,110 INFO [main.py:798]
{rank 0/64} MD step = 191600 step time: 00:00:00.375784 Performance: 32.593 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 22:28:41,133 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 110.09 -5594.6 12066 -17661 -17661 4.7492 5.4721 2.8226 2.4347e+05 2024-05-08 22:29:18,943 INFO [main.py:798]
{rank 0/64} MD step = 191700 step time: 00:00:00.381617 Performance: 32.596 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 22:29:25,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 191700 38340 109.87 -5689.6 12042 -17732 -17732 4.7538 5.4744 2.8227 2.4358e+05 2024-05-08 22:30:04,020 INFO [main.py:798]
{rank 0/64} MD step = 191800 step time: 00:00:00.390496 Performance: 32.598 ns/day 0.736 hours/ns 1.886 steps/s 2024-05-08 22:30:11,289 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 108.5 -5683.9 11892 -17575 -17575 4.7545 5.479 2.8256 2.4371e+05 2024-05-08 22:30:51,309 INFO [main.py:798]
{rank 0/64} MD step = 191900 step time: 00:00:00.464726 Performance: 32.600 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 22:30:57,740 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 109.18 -5736.9 11966 -17703 -17703 4.7561 5.4846 2.8258 2.4383e+05 2024-05-08 22:31:34,483 INFO [main.py:798]
{rank 0/64} MD step = 192000 step time: 00:00:00.361446 Performance: 32.603 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 22:31:39,203 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 109.19 -5750.9 11968 -17718 -17718 4.7599 5.4907 2.8273 2.4394e+05 2024-05-08 22:32:16,753 INFO [main.py:798]
{rank 0/64} MD step = 192100 step time: 00:00:00.369971 Performance: 32.607 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 22:32:22,845 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 109.68 -5556.3 12021 -17578 -17578 4.763 5.4969 2.8282 2.4407e+05 2024-05-08 22:32:59,519 INFO [main.py:798]
{rank 0/64} MD step = 192200 step time: 00:00:00.388189 Performance: 32.610 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 22:33:05,760 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 109.21 -5530.3 11970 -17500 -17500 4.7662 5.5011 2.829 2.4421e+05 2024-05-08 22:33:43,222 INFO [main.py:798]
{rank 0/64} MD step = 192300 step time: 00:00:00.356202 Performance: 32.613 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 22:33:50,712 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192300 38460 109.35 -5613 11985 -17598 -17598 4.7697 5.5064 2.8285 2.4435e+05 2024-05-08 22:34:28,842 INFO [main.py:798]
{rank 0/64} MD step = 192400 step time: 00:00:00.398089 Performance: 32.615 ns/day 0.736 hours/ns 1.887 steps/s 2024-05-08 22:34:37,967 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 110.96 -5337.8 12161 -17499 -17499 4.7725 5.5103 2.8296 2.4443e+05 2024-05-08 22:35:15,974 INFO [main.py:798]
{rank 0/64} MD step = 192500 step time: 00:00:00.395742 Performance: 32.617 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-08 22:35:22,234 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192500 38500 110.96 -5679.7 12162 -17841 -17841 4.7745 5.5147 2.8301 2.4453e+05 2024-05-08 22:36:00,789 INFO [main.py:798]
{rank 0/64} MD step = 192600 step time: 00:00:00.406706 Performance: 32.620 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-08 22:36:05,351 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 111.04 -5631.7 12170 -17802 -17802 4.7752 5.5194 2.831 2.4464e+05 2024-05-08 22:36:45,127 INFO [main.py:798]
{rank 0/64} MD step = 192700 step time: 00:00:00.381816 Performance: 32.622 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-08 22:36:51,207 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 108.33 -5977.3 11873 -17850 -17850 4.7758 5.5217 2.8333 2.448e+05 2024-05-08 22:37:28,866 INFO [main.py:798]
{rank 0/64} MD step = 192800 step time: 00:00:00.375349 Performance: 32.625 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-08 22:37:35,290 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 110.61 -5817 12123 -17940 -17940 4.7785 5.5266 2.8357 2.449e+05 2024-05-08 22:38:12,190 INFO [main.py:798]
{rank 0/64} MD step = 192900 step time: 00:00:00.369162 Performance: 32.628 ns/day 0.736 hours/ns 1.888 steps/s 2024-05-08 22:38:17,003 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 192900 38580 111.1 -5628.1 12176 -17804 -17804 4.7807 5.5304 2.8371 2.4505e+05 2024-05-08 22:38:55,525 INFO [main.py:798]
{rank 0/64} MD step = 193000 step time: 00:00:00.361947 Performance: 32.632 ns/day 0.735 hours/ns 1.888 steps/s 2024-05-08 22:39:02,417 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 110.14 -5724.6 12072 -17796 -17796 4.784 5.5338 2.836 2.4516e+05 2024-05-08 22:39:39,309 INFO [main.py:798]
{rank 0/64} MD step = 193100 step time: 00:00:00.384175 Performance: 32.634 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-08 22:39:46,008 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 110.48 -5944.4 12109 -18053 -18053 4.7856 5.5386 2.8374 2.4526e+05 2024-05-08 22:40:24,599 INFO [main.py:798]
{rank 0/64} MD step = 193200 step time: 00:00:00.346103 Performance: 32.637 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-08 22:40:30,366 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 110.42 -5766.2 12102 -17868 -17868 4.7874 5.5423 2.8385 2.4546e+05 2024-05-08 22:41:09,433 INFO [main.py:798]
{rank 0/64} MD step = 193300 step time: 00:00:00.412923 Performance: 32.640 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-08 22:41:17,727 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 110.69 -5841.3 12131 -17973 -17973 4.7916 5.5462 2.8395 2.4558e+05 2024-05-08 22:41:55,566 INFO [main.py:798]
{rank 0/64} MD step = 193400 step time: 00:00:00.363502 Performance: 32.642 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-08 22:42:00,421 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 109.29 -5733 11978 -17711 -17711 4.7944 5.5504 2.8402 2.457e+05 2024-05-08 22:42:40,507 INFO [main.py:798]
{rank 0/64} MD step = 193500 step time: 00:00:00.348782 Performance: 32.644 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-08 22:42:49,503 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 109.17 -5873.1 11965 -17839 -17839 4.7985 5.5543 2.8397 2.4583e+05 2024-05-08 22:43:26,886 INFO [main.py:798]
{rank 0/64} MD step = 193600 step time: 00:00:00.369544 Performance: 32.646 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-08 22:43:33,057 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 110.02 -5865.9 12058 -17924 -17924 4.8017 5.5574 2.8404 2.4593e+05 2024-05-08 22:44:11,134 INFO [main.py:798]
{rank 0/64} MD step = 193700 step time: 00:00:00.370183 Performance: 32.649 ns/day 0.735 hours/ns 1.889 steps/s 2024-05-08 22:44:18,423 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 108.93 -5811.5 11939 -17750 -17750 4.8033 5.5605 2.8405 2.4611e+05 2024-05-08 22:44:58,381 INFO [main.py:798]
{rank 0/64} MD step = 193800 step time: 00:00:00.402054 Performance: 32.651 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-08 22:45:04,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 193800 38760 109.94 -5906.5 12050 -17956 -17956 4.8052 5.5635 2.842 2.4623e+05 2024-05-08 22:45:41,673 INFO [main.py:798]
{rank 0/64} MD step = 193900 step time: 00:00:00.367452 Performance: 32.654 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-08 22:45:50,080 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 109.94 -5705.6 12050 -17755 -17755 4.8089 5.5695 2.8414 2.4635e+05 2024-05-08 22:46:26,976 INFO [main.py:798]
{rank 0/64} MD step = 194000 step time: 00:00:00.354753 Performance: 32.656 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-08 22:46:33,648 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 109.74 -5801.1 12028 -17829 -17829 4.8115 5.5746 2.842 2.4648e+05 2024-05-08 22:47:11,451 INFO [main.py:798]
{rank 0/64} MD step = 194100 step time: 00:00:00.354459 Performance: 32.659 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-08 22:47:16,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194100 38820 110.03 -5710.2 12059 -17769 -17769 4.8149 5.5775 2.842 2.466e+05 2024-05-08 22:47:56,831 INFO [main.py:798]
{rank 0/64} MD step = 194200 step time: 00:00:00.347092 Performance: 32.661 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-08 22:48:03,242 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194200 38840 108.85 -5945.1 11930 -17875 -17875 4.8152 5.5796 2.8418 2.4669e+05 2024-05-08 22:48:41,278 INFO [main.py:798]
{rank 0/64} MD step = 194300 step time: 00:00:00.331267 Performance: 32.664 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-08 22:48:47,729 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 110.34 -5635.5 12093 -17729 -17729 4.8174 5.5832 2.8407 2.4682e+05 2024-05-08 22:49:23,769 INFO [main.py:798]
{rank 0/64} MD step = 194400 step time: 00:00:00.375287 Performance: 32.667 ns/day 0.735 hours/ns 1.890 steps/s 2024-05-08 22:49:31,064 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194400 38880 110.48 -5538.3 12109 -17647 -17647 4.8199 5.5875 2.8423 2.4698e+05 2024-05-08 22:50:08,673 INFO [main.py:798]
{rank 0/64} MD step = 194500 step time: 00:00:00.393100 Performance: 32.670 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-08 22:50:16,505 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 110.8 -5367.9 12144 -17512 -17512 4.8209 5.5903 2.8426 2.4712e+05 2024-05-08 22:50:56,163 INFO [main.py:798]
{rank 0/64} MD step = 194600 step time: 00:00:00.363202 Performance: 32.672 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-08 22:51:03,293 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 110.04 -5840.2 12061 -17901 -17901 4.8234 5.5943 2.8428 2.4722e+05 2024-05-08 22:51:41,139 INFO [main.py:798]
{rank 0/64} MD step = 194700 step time: 00:00:00.374450 Performance: 32.674 ns/day 0.735 hours/ns 1.891 steps/s 2024-05-08 22:51:47,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 194700 38940 109.85 -5593.1 12040 -17633 -17633 4.8245 5.5968 2.8449 2.4735e+05 2024-05-08 22:52:25,866 INFO [main.py:798]
{rank 0/64} MD step = 194800 step time: 00:00:00.366243 Performance: 32.677 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-08 22:52:32,049 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 108.99 -5746.2 11945 -17691 -17691 4.8261 5.6 2.8431 2.4747e+05 2024-05-08 22:53:10,689 INFO [main.py:798]
{rank 0/64} MD step = 194900 step time: 00:00:00.387790 Performance: 32.679 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-08 22:53:15,665 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 110.35 -5377.8 12094 -17472 -17472 4.8272 5.6033 2.8451 2.4763e+05 2024-05-08 22:53:55,853 INFO [main.py:798]
{rank 0/64} MD step = 195000 step time: 00:00:00.411370 Performance: 32.682 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-08 22:54:02,985 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 108.01 -5839.1 11838 -17677 -17677 4.8295 5.6082 2.8441 2.477e+05 2024-05-08 22:54:40,328 INFO [main.py:798]
{rank 0/64} MD step = 195100 step time: 00:00:00.383998 Performance: 32.684 ns/day 0.734 hours/ns 1.891 steps/s 2024-05-08 22:54:45,843 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 195100 39020 109.48 -5679.1 11999 -17678 -17678 4.8327 5.6091 2.844 2.478e+05 2024-05-08 22:55:23,839 INFO [main.py:798]
{rank 0/64} MD step = 195200 step time: 00:00:00.383662 Performance: 32.687 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-08 22:55:30,460 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 109.92 -5511.6 12047 -17559 -17559 4.8308 5.6123 2.8434 2.4791e+05 2024-05-08 22:56:07,788 INFO [main.py:798]
{rank 0/64} MD step = 195300 step time: 00:00:00.345022 Performance: 32.690 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-08 22:56:14,235 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 110.13 -5816.1 12071 -17887 -17887 4.8318 5.6164 2.8436 2.4803e+05 2024-05-08 22:56:53,116 INFO [main.py:798]
{rank 0/64} MD step = 195400 step time: 00:00:00.335800 Performance: 32.693 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-08 22:56:59,802 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 111.73 -5408 12246 -17654 -17654 4.8333 5.6189 2.8426 2.4817e+05 2024-05-08 22:57:38,490 INFO [main.py:798]
{rank 0/64} MD step = 195500 step time: 00:00:00.369733 Performance: 32.695 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-08 22:57:46,835 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 110.02 -5532.5 12059 -17591 -17591 4.8327 5.6216 2.8436 2.4832e+05 2024-05-08 22:58:21,810 INFO [main.py:798]
{rank 0/64} MD step = 195600 step time: 00:00:00.352985 Performance: 32.698 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-08 22:58:27,029 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 110.89 -5494.2 12154 -17648 -17648 4.8344 5.6254 2.8452 2.4843e+05 2024-05-08 22:59:09,454 INFO [main.py:798]
{rank 0/64} MD step = 195700 step time: 00:00:00.352280 Performance: 32.700 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-08 22:59:17,331 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 110.17 -5512.5 12074 -17587 -17587 4.8365 5.6263 2.8459 2.4856e+05 2024-05-08 22:59:54,990 INFO [main.py:798]
{rank 0/64} MD step = 195800 step time: 00:00:00.382859 Performance: 32.702 ns/day 0.734 hours/ns 1.892 steps/s 2024-05-08 22:59:59,810 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 110.9 -5374.3 12155 -17529 -17529 4.8366 5.633 2.8472 2.4867e+05 2024-05-08 23:00:38,470 INFO [main.py:798]
{rank 0/64} MD step = 195900 step time: 00:00:00.361773 Performance: 32.705 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 23:00:46,663 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 108.89 -5845.4 11934 -17780 -17780 4.8391 5.637 2.8479 2.4878e+05 2024-05-08 23:01:26,934 INFO [main.py:798]
{rank 0/64} MD step = 196000 step time: 00:00:00.374625 Performance: 32.706 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 23:01:31,322 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 110.45 -5567.3 12105 -17673 -17673 4.8397 5.6408 2.8475 2.4891e+05 2024-05-08 23:02:10,439 INFO [main.py:798]
{rank 0/64} MD step = 196100 step time: 00:00:00.352907 Performance: 32.709 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 23:02:17,612 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 109.73 -5733.3 12027 -17760 -17760 4.8418 5.6432 2.8481 2.49e+05 2024-05-08 23:02:54,914 INFO [main.py:798]
{rank 0/64} MD step = 196200 step time: 00:00:00.362863 Performance: 32.712 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 23:03:01,871 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 110.4 -5606.1 12100 -17706 -17706 4.8426 5.647 2.8481 2.4911e+05 2024-05-08 23:03:38,331 INFO [main.py:798]
{rank 0/64} MD step = 196300 step time: 00:00:00.339071 Performance: 32.715 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 23:03:45,476 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196300 39260 111.59 -5642.9 12230 -17873 -17873 4.8441 5.6501 2.849 2.4927e+05 2024-05-08 23:04:23,086 INFO [main.py:798]
{rank 0/64} MD step = 196400 step time: 00:00:00.355076 Performance: 32.717 ns/day 0.734 hours/ns 1.893 steps/s 2024-05-08 23:04:29,757 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 109.63 -5693.2 12015 -17708 -17708 4.8453 5.6543 2.8492 2.4941e+05 2024-05-08 23:05:08,053 INFO [main.py:798]
{rank 0/64} MD step = 196500 step time: 00:00:00.428186 Performance: 32.720 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-08 23:05:15,071 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 111.05 -5499.7 12171 -17671 -17671 4.8465 5.6588 2.8501 2.4952e+05 2024-05-08 23:05:54,824 INFO [main.py:798]
{rank 0/64} MD step = 196600 step time: 00:00:00.395711 Performance: 32.722 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-08 23:06:02,786 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196600 39320 111.39 -5465.4 12208 -17673 -17673 4.8468 5.6619 2.849 2.4965e+05 2024-05-08 23:06:39,267 INFO [main.py:798]
{rank 0/64} MD step = 196700 step time: 00:00:00.352707 Performance: 32.724 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-08 23:06:43,743 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196700 39340 110.47 -5504.7 12108 -17612 -17612 4.849 5.6649 2.8493 2.4978e+05 2024-05-08 23:07:22,348 INFO [main.py:798]
{rank 0/64} MD step = 196800 step time: 00:00:00.385916 Performance: 32.727 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-08 23:07:28,302 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 196800 39360 110.55 -5546.2 12117 -17663 -17663 4.8484 5.6671 2.849 2.4991e+05 2024-05-08 23:08:05,781 INFO [main.py:798]
{rank 0/64} MD step = 196900 step time: 00:00:00.374290 Performance: 32.730 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-08 23:08:11,430 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 110.56 -5818.3 12118 -17936 -17936 4.8474 5.6699 2.8483 2.5003e+05 2024-05-08 23:08:50,143 INFO [main.py:798]
{rank 0/64} MD step = 197000 step time: 00:00:00.379668 Performance: 32.733 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-08 23:08:55,972 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 109.29 -5710.1 11978 -17688 -17688 4.8488 5.673 2.8486 2.5016e+05 2024-05-08 23:09:33,578 INFO [main.py:798]
{rank 0/64} MD step = 197100 step time: 00:00:00.409771 Performance: 32.736 ns/day 0.733 hours/ns 1.894 steps/s 2024-05-08 23:09:41,692 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 110.28 -5459.5 12087 -17547 -17547 4.8494 5.6778 2.8495 2.503e+05 2024-05-08 23:10:21,532 INFO [main.py:798]
{rank 0/64} MD step = 197200 step time: 00:00:00.384083 Performance: 32.738 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 23:10:27,835 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197200 39440 111.15 -5530.9 12182 -17713 -17713 4.8498 5.6805 2.8498 2.5041e+05 2024-05-08 23:11:04,603 INFO [main.py:798]
{rank 0/64} MD step = 197300 step time: 00:00:00.354455 Performance: 32.741 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 23:11:10,978 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 110.7 -5543.8 12133 -17676 -17676 4.8516 5.6839 2.8503 2.5054e+05 2024-05-08 23:11:48,895 INFO [main.py:798]
{rank 0/64} MD step = 197400 step time: 00:00:00.375571 Performance: 32.743 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 23:11:53,868 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197400 39480 110.02 -5658.2 12058 -17716 -17716 4.8517 5.6872 2.852 2.5064e+05 2024-05-08 23:12:32,907 INFO [main.py:798]
{rank 0/64} MD step = 197500 step time: 00:00:00.372868 Performance: 32.746 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 23:12:39,196 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 110.26 -5609.1 12085 -17694 -17694 4.8524 5.6897 2.8524 2.5077e+05 2024-05-08 23:13:18,457 INFO [main.py:798]
{rank 0/64} MD step = 197600 step time: 00:00:00.421266 Performance: 32.748 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 23:13:25,657 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 109.31 -5779.9 11980 -17760 -17760 4.8505 5.6933 2.8526 2.5093e+05 2024-05-08 23:14:05,181 INFO [main.py:798]
{rank 0/64} MD step = 197700 step time: 00:00:00.428775 Performance: 32.750 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 23:14:11,637 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 111.87 -5445.7 12261 -17707 -17707 4.8492 5.6959 2.8533 2.5106e+05 2024-05-08 23:14:46,988 INFO [main.py:798]
{rank 0/64} MD step = 197800 step time: 00:00:00.369572 Performance: 32.754 ns/day 0.733 hours/ns 1.895 steps/s 2024-05-08 23:14:52,433 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 110.68 -5628.7 12131 -17759 -17759 4.8496 5.7 2.8524 2.5119e+05 2024-05-08 23:15:30,339 INFO [main.py:798]
{rank 0/64} MD step = 197900 step time: 00:00:00.331034 Performance: 32.757 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-08 23:15:36,830 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 197900 39580 112.19 -5471.3 12296 -17768 -17768 4.8491 5.7043 2.8524 2.5135e+05 2024-05-08 23:16:14,120 INFO [main.py:798]
{rank 0/64} MD step = 198000 step time: 00:00:00.324029 Performance: 32.759 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-08 23:16:18,656 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 111.21 -5553.4 12189 -17742 -17742 4.8489 5.7077 2.852 2.5147e+05 2024-05-08 23:16:59,236 INFO [main.py:798]
{rank 0/64} MD step = 198100 step time: 00:00:00.339950 Performance: 32.762 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-08 23:17:05,892 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 108.92 -5717.5 11938 -17655 -17655 4.8485 5.7122 2.8526 2.5161e+05 2024-05-08 23:17:45,789 INFO [main.py:798]
{rank 0/64} MD step = 198200 step time: 00:00:00.382382 Performance: 32.764 ns/day 0.733 hours/ns 1.896 steps/s 2024-05-08 23:17:51,996 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 109.16 -5733 11964 -17697 -17697 4.8501 5.716 2.8524 2.5169e+05 2024-05-08 23:18:29,363 INFO [main.py:798]
{rank 0/64} MD step = 198300 step time: 00:00:00.351354 Performance: 32.767 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-08 23:18:36,439 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 112.07 -5548.1 12283 -17831 -17831 4.8497 5.7197 2.8527 2.5184e+05 2024-05-08 23:19:13,358 INFO [main.py:798]
{rank 0/64} MD step = 198400 step time: 00:00:00.367767 Performance: 32.769 ns/day 0.732 hours/ns 1.896 steps/s 2024-05-08 23:19:19,301 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 111.53 -5654.2 12224 -17878 -17878 4.851 5.7222 2.8509 2.5197e+05 2024-05-08 23:19:57,369 INFO [main.py:798]
{rank 0/64} MD step = 198500 step time: 00:00:00.386306 Performance: 32.772 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-08 23:20:04,679 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 109.09 -5804.3 11957 -17761 -17761 4.8515 5.7257 2.8525 2.5213e+05 2024-05-08 23:20:42,921 INFO [main.py:798]
{rank 0/64} MD step = 198600 step time: 00:00:00.386842 Performance: 32.774 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-08 23:20:49,353 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 109.1 -5744 11957 -17701 -17701 4.8529 5.7305 2.8544 2.5226e+05 2024-05-08 23:21:27,564 INFO [main.py:798]
{rank 0/64} MD step = 198700 step time: 00:00:00.367073 Performance: 32.777 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-08 23:21:32,568 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 109.4 -5624.6 11990 -17614 -17614 4.8527 5.7362 2.8549 2.5236e+05 2024-05-08 23:22:12,429 INFO [main.py:798]
{rank 0/64} MD step = 198800 step time: 00:00:00.387334 Performance: 32.779 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-08 23:22:20,571 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 111.05 -5475 12171 -17646 -17646 4.8528 5.7396 2.8546 2.5251e+05 2024-05-08 23:23:00,380 INFO [main.py:798]
{rank 0/64} MD step = 198900 step time: 00:00:00.376879 Performance: 32.781 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-08 23:23:06,767 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 112.01 -5384 12277 -17661 -17661 4.8534 5.7443 2.8551 2.5264e+05 2024-05-08 23:23:42,223 INFO [main.py:798]
{rank 0/64} MD step = 199000 step time: 00:00:00.375489 Performance: 32.784 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-08 23:23:47,400 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 108.95 -5803.8 11941 -17745 -17745 4.852 5.7477 2.8546 2.5275e+05 2024-05-08 23:24:25,912 INFO [main.py:798]
{rank 0/64} MD step = 199100 step time: 00:00:00.364976 Performance: 32.787 ns/day 0.732 hours/ns 1.897 steps/s 2024-05-08 23:24:32,765 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 111.1 -5373.2 12177 -17550 -17550 4.8533 5.7504 2.8569 2.5289e+05 2024-05-08 23:25:11,068 INFO [main.py:798]
{rank 0/64} MD step = 199200 step time: 00:00:00.389640 Performance: 32.789 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-08 23:25:18,326 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 110.14 -5667.6 12071 -17739 -17739 4.8548 5.7545 2.8584 2.5298e+05 2024-05-08 23:25:56,619 INFO [main.py:798]
{rank 0/64} MD step = 199300 step time: 00:00:00.404559 Performance: 32.792 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-08 23:26:10,449 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 109.91 -5521.6 12047 -17568 -17568 4.8562 5.7583 2.86 2.5315e+05 2024-05-08 23:26:50,636 INFO [main.py:798]
{rank 0/64} MD step = 199400 step time: 00:00:00.432037 Performance: 32.791 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-08 23:26:56,594 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 110.12 -5494.4 12069 -17564 -17564 4.8573 5.7639 2.8614 2.5322e+05 2024-05-08 23:27:32,614 INFO [main.py:798]
{rank 0/64} MD step = 199500 step time: 00:00:00.366115 Performance: 32.795 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-08 23:27:40,484 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 110.38 -5349 12098 -17447 -17447 4.8565 5.7678 2.861 2.5332e+05 2024-05-08 23:28:17,012 INFO [main.py:798]
{rank 0/64} MD step = 199600 step time: 00:00:00.386361 Performance: 32.797 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-08 23:28:23,037 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 110.86 -5359.6 12151 -17510 -17510 4.8562 5.7717 2.8618 2.5349e+05 2024-05-08 23:29:00,940 INFO [main.py:798]
{rank 0/64} MD step = 199700 step time: 00:00:00.354225 Performance: 32.800 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-08 23:29:16,551 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 110.84 -5268 12148 -17416 -17416 4.8549 5.7758 2.8642 2.5359e+05 2024-05-08 23:29:53,825 INFO [main.py:798]
{rank 0/64} MD step = 199800 step time: 00:00:00.382923 Performance: 32.800 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-08 23:30:02,265 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 111.43 -5314.7 12213 -17528 -17528 4.8544 5.7803 2.8658 2.5368e+05 2024-05-08 23:30:40,387 INFO [main.py:798]
{rank 0/64} MD step = 199900 step time: 00:00:00.424035 Performance: 32.802 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-08 23:30:46,520 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 110.05 -5437.5 12062 -17500 -17500 4.8558 5.7862 2.8669 2.5382e+05 2024-05-08 23:31:28,490 INFO [main.py:798]
{rank 0/64} MD step = 200000 step time: 00:00:00.399748 Performance: 32.803 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-08 23:31:36,123 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 109.7 -5599.3 12023 -17622 -17622 4.8567 5.7898 2.8687 2.5392e+05 2024-05-08 23:32:12,345 INFO [main.py:798]
{rank 0/64} MD step = 200100 step time: 00:00:00.364579 Performance: 32.806 ns/day 0.732 hours/ns 1.898 steps/s 2024-05-08 23:32:20,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200100 40020 109.46 -5666.4 11996 -17663 -17663 4.8568 5.7927 2.8699 2.5405e+05 2024-05-08 23:32:57,238 INFO [main.py:798]
{rank 0/64} MD step = 200200 step time: 00:00:00.368840 Performance: 32.808 ns/day 0.732 hours/ns 1.899 steps/s 2024-05-08 23:33:07,308 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 109.47 -5910.3 11998 -17908 -17908 4.8569 5.7976 2.8692 2.5417e+05 2024-05-08 23:33:42,972 INFO [main.py:798]
{rank 0/64} MD step = 200300 step time: 00:00:00.359901 Performance: 32.810 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-08 23:33:50,479 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 109.38 -5604.1 11988 -17592 -17592 4.8574 5.8015 2.87 2.543e+05 2024-05-08 23:34:29,217 INFO [main.py:798]
{rank 0/64} MD step = 200400 step time: 00:00:00.338775 Performance: 32.812 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-08 23:34:36,870 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 112.46 -5732.1 12326 -18058 -18058 4.856 5.8058 2.8713 2.5444e+05 2024-05-08 23:35:14,364 INFO [main.py:798]
{rank 0/64} MD step = 200500 step time: 00:00:00.397388 Performance: 32.815 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-08 23:35:20,907 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 110.18 -5745.7 12076 -17822 -17822 4.8546 5.8118 2.8739 2.5458e+05 2024-05-08 23:36:01,695 INFO [main.py:798]
{rank 0/64} MD step = 200600 step time: 00:00:00.410916 Performance: 32.816 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-08 23:36:08,437 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 109.25 -5805.9 11974 -17780 -17780 4.8533 5.8182 2.874 2.5469e+05 2024-05-08 23:36:46,498 INFO [main.py:798]
{rank 0/64} MD step = 200700 step time: 00:00:00.366870 Performance: 32.819 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-08 23:36:53,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 200700 40140 110.06 -5909.3 12063 -17972 -17972 4.8539 5.8208 2.8748 2.5476e+05 2024-05-08 23:37:31,946 INFO [main.py:798]
{rank 0/64} MD step = 200800 step time: 00:00:00.344982 Performance: 32.821 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-08 23:37:38,099 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 110.06 -5928.6 12063 -17991 -17991 4.8541 5.8246 2.8736 2.5488e+05 2024-05-08 23:38:18,224 INFO [main.py:798]
{rank 0/64} MD step = 200900 step time: 00:00:00.360610 Performance: 32.823 ns/day 0.731 hours/ns 1.899 steps/s 2024-05-08 23:38:29,097 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 111.68 -5613.4 12241 -17854 -17854 4.8542 5.8274 2.8754 2.5502e+05 2024-05-08 23:39:06,360 INFO [main.py:798]
{rank 0/64} MD step = 201000 step time: 00:00:00.371937 Performance: 32.824 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-08 23:39:13,173 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 110.69 -5700.1 12132 -17832 -17832 4.8517 5.8325 2.8761 2.5514e+05 2024-05-08 23:39:50,097 INFO [main.py:798]
{rank 0/64} MD step = 201100 step time: 00:00:00.370849 Performance: 32.827 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-08 23:40:00,455 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 109.25 -5677.9 11974 -17652 -17652 4.8506 5.8358 2.8775 2.5526e+05 2024-05-08 23:40:39,300 INFO [main.py:798]
{rank 0/64} MD step = 201200 step time: 00:00:00.346079 Performance: 32.828 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-08 23:40:47,246 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 110.29 -5606.7 12087 -17694 -17694 4.8522 5.8402 2.8787 2.5537e+05 2024-05-08 23:41:24,938 INFO [main.py:798]
{rank 0/64} MD step = 201300 step time: 00:00:00.378117 Performance: 32.830 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-08 23:41:30,981 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 110.12 -5702.1 12069 -17771 -17771 4.8527 5.8427 2.8814 2.5551e+05 2024-05-08 23:42:08,556 INFO [main.py:798]
{rank 0/64} MD step = 201400 step time: 00:00:00.337634 Performance: 32.833 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-08 23:42:17,099 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 109.59 -5840.4 12011 -17851 -17851 4.853 5.8463 2.8833 2.5562e+05 2024-05-08 23:42:53,419 INFO [main.py:798]
{rank 0/64} MD step = 201500 step time: 00:00:00.356638 Performance: 32.836 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-08 23:42:59,611 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 110.15 -5634.2 12072 -17707 -17707 4.8526 5.851 2.8825 2.5575e+05 2024-05-08 23:43:38,481 INFO [main.py:798]
{rank 0/64} MD step = 201600 step time: 00:00:00.343187 Performance: 32.838 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-08 23:43:45,091 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 110.24 -5558.5 12083 -17641 -17641 4.8536 5.8557 2.8828 2.5584e+05 2024-05-08 23:44:27,388 INFO [main.py:798]
{rank 0/64} MD step = 201700 step time: 00:00:00.422861 Performance: 32.839 ns/day 0.731 hours/ns 1.900 steps/s 2024-05-08 23:44:33,731 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 109.04 -5866.1 11951 -17817 -17817 4.8544 5.8601 2.8827 2.5597e+05 2024-05-08 23:45:11,734 INFO [main.py:798]
{rank 0/64} MD step = 201800 step time: 00:00:00.349461 Performance: 32.842 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-08 23:45:19,825 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 109.01 -5772.3 11947 -17720 -17720 4.8539 5.8646 2.885 2.5611e+05 2024-05-08 23:45:58,358 INFO [main.py:798]
{rank 0/64} MD step = 201900 step time: 00:00:00.382557 Performance: 32.844 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-08 23:46:04,871 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 109.96 -5443.8 12051 -17495 -17495 4.8546 5.8689 2.8866 2.5624e+05 2024-05-08 23:46:41,504 INFO [main.py:798]
{rank 0/64} MD step = 202000 step time: 00:00:00.324784 Performance: 32.846 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-08 23:46:47,747 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 110.48 -5410.1 12109 -17519 -17519 4.8554 5.873 2.8855 2.5641e+05 2024-05-08 23:47:27,539 INFO [main.py:798]
{rank 0/64} MD step = 202100 step time: 00:00:00.349431 Performance: 32.849 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-08 23:47:37,533 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202100 40420 108.98 -5608.8 11944 -17553 -17553 4.8559 5.8771 2.8873 2.5651e+05 2024-05-08 23:48:14,982 INFO [main.py:798]
{rank 0/64} MD step = 202200 step time: 00:00:00.393903 Performance: 32.850 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-08 23:48:21,777 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202200 40440 109.85 -5506.6 12039 -17546 -17546 4.8563 5.8837 2.889 2.5662e+05 2024-05-08 23:48:59,082 INFO [main.py:798]
{rank 0/64} MD step = 202300 step time: 00:00:00.358014 Performance: 32.853 ns/day 0.731 hours/ns 1.901 steps/s 2024-05-08 23:49:06,778 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 110.98 -5461.9 12163 -17625 -17625 4.8565 5.8866 2.8883 2.5672e+05 2024-05-08 23:49:46,207 INFO [main.py:798]
{rank 0/64} MD step = 202400 step time: 00:00:00.391292 Performance: 32.854 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-08 23:49:52,626 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 110.49 -5415.1 12110 -17525 -17525 4.8578 5.8912 2.8884 2.5684e+05 2024-05-08 23:50:29,835 INFO [main.py:798]
{rank 0/64} MD step = 202500 step time: 00:00:00.330647 Performance: 32.857 ns/day 0.730 hours/ns 1.901 steps/s 2024-05-08 23:50:39,205 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 111.05 -5473.6 12172 -17645 -17645 4.8588 5.8962 2.8899 2.5697e+05 2024-05-08 23:51:16,042 INFO [main.py:798]
{rank 0/64} MD step = 202600 step time: 00:00:00.325562 Performance: 32.859 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 23:51:23,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202600 40520 110.29 -5678.6 12088 -17766 -17766 4.8579 5.9013 2.8908 2.5706e+05 2024-05-08 23:52:01,480 INFO [main.py:798]
{rank 0/64} MD step = 202700 step time: 00:00:00.338484 Performance: 32.861 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 23:52:05,792 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 109.08 -5790.4 11955 -17745 -17745 4.8582 5.9069 2.8918 2.5716e+05 2024-05-08 23:52:45,066 INFO [main.py:798]
{rank 0/64} MD step = 202800 step time: 00:00:00.354898 Performance: 32.864 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 23:52:52,491 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 110.47 -5440.8 12108 -17549 -17549 4.8598 5.9106 2.8938 2.5728e+05 2024-05-08 23:53:30,274 INFO [main.py:798]
{rank 0/64} MD step = 202900 step time: 00:00:00.369726 Performance: 32.866 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 23:53:36,229 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 202900 40580 110.45 -5581.4 12106 -17687 -17687 4.8607 5.9134 2.8947 2.574e+05 2024-05-08 23:54:15,671 INFO [main.py:798]
{rank 0/64} MD step = 203000 step time: 00:00:00.376892 Performance: 32.869 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 23:54:23,928 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 110.38 -5451.2 12098 -17549 -17549 4.8638 5.9168 2.8964 2.5758e+05 2024-05-08 23:55:01,651 INFO [main.py:798]
{rank 0/64} MD step = 203100 step time: 00:00:00.328551 Performance: 32.871 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 23:55:09,104 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 110.65 -5566.7 12127 -17694 -17694 4.8637 5.9195 2.8957 2.5767e+05 2024-05-08 23:55:45,752 INFO [main.py:798]
{rank 0/64} MD step = 203200 step time: 00:00:00.351244 Performance: 32.873 ns/day 0.730 hours/ns 1.902 steps/s 2024-05-08 23:55:52,225 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 110.42 -5742.8 12102 -17845 -17845 4.8628 5.9234 2.8978 2.5786e+05 2024-05-08 23:56:30,139 INFO [main.py:798]
{rank 0/64} MD step = 203300 step time: 00:00:00.340888 Performance: 32.876 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 23:56:36,665 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 110.6 -5606.5 12122 -17728 -17728 4.8644 5.9281 2.9008 2.5795e+05 2024-05-08 23:57:13,789 INFO [main.py:798]
{rank 0/64} MD step = 203400 step time: 00:00:00.368871 Performance: 32.879 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 23:57:21,399 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 109.48 -5622.2 11999 -17621 -17621 4.868 5.9317 2.9036 2.5804e+05 2024-05-08 23:58:01,344 INFO [main.py:798]
{rank 0/64} MD step = 203500 step time: 00:00:00.343006 Performance: 32.880 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 23:58:07,502 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 111.38 -5488.5 12208 -17696 -17696 4.8671 5.9336 2.9039 2.5819e+05 2024-05-08 23:58:47,856 INFO [main.py:798]
{rank 0/64} MD step = 203600 step time: 00:00:00.334482 Performance: 32.882 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 23:58:53,711 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 110.62 -5720.7 12124 -17845 -17845 4.8696 5.9385 2.9042 2.5828e+05 2024-05-08 23:59:31,589 INFO [main.py:798]
{rank 0/64} MD step = 203700 step time: 00:00:00.382104 Performance: 32.885 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-08 23:59:37,974 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 203700 40740 109.15 -5882.8 11963 -17846 -17846 4.8704 5.9418 2.9066 2.584e+05 2024-05-09 00:00:17,701 INFO [main.py:798]
{rank 0/64} MD step = 203800 step time: 00:00:00.343191 Performance: 32.887 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 00:00:25,456 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 110.23 -5779.9 12081 -17861 -17861 4.871 5.946 2.909 2.5852e+05 2024-05-09 00:01:03,062 INFO [main.py:798]
{rank 0/64} MD step = 203900 step time: 00:00:00.397647 Performance: 32.889 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 00:01:07,696 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 109.24 -5727.4 11972 -17700 -17700 4.872 5.9508 2.9093 2.5867e+05 2024-05-09 00:01:46,579 INFO [main.py:798]
{rank 0/64} MD step = 204000 step time: 00:00:00.379060 Performance: 32.892 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 00:01:59,223 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 110.84 -5601.6 12148 -17750 -17750 4.8725 5.9562 2.9102 2.588e+05 2024-05-09 00:02:37,099 INFO [main.py:798]
{rank 0/64} MD step = 204100 step time: 00:00:00.364049 Performance: 32.892 ns/day 0.730 hours/ns 1.903 steps/s 2024-05-09 00:02:43,043 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 111.68 -5592.1 12240 -17832 -17832 4.8727 5.9587 2.9113 2.5892e+05 2024-05-09 00:03:19,407 INFO [main.py:798]
{rank 0/64} MD step = 204200 step time: 00:00:00.329948 Performance: 32.895 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 00:03:24,573 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 108.23 -5673.6 11862 -17536 -17536 4.8733 5.9645 2.9115 2.5912e+05 2024-05-09 00:04:04,629 INFO [main.py:798]
{rank 0/64} MD step = 204300 step time: 00:00:00.336907 Performance: 32.898 ns/day 0.730 hours/ns 1.904 steps/s 2024-05-09 00:04:09,868 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 110.45 -5615.7 12106 -17722 -17722 4.8729 5.9712 2.9134 2.5922e+05 2024-05-09 00:04:50,907 INFO [main.py:798]
{rank 0/64} MD step = 204400 step time: 00:00:00.390132 Performance: 32.899 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 00:04:56,080 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 109.01 -5905 11948 -17853 -17853 4.8727 5.9758 2.9148 2.5934e+05 2024-05-09 00:05:36,166 INFO [main.py:798]
{rank 0/64} MD step = 204500 step time: 00:00:00.383086 Performance: 32.902 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 00:05:46,364 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 110.07 -6003.8 12064 -18068 -18068 4.8727 5.9799 2.9174 2.5949e+05 2024-05-09 00:06:24,961 INFO [main.py:798]
{rank 0/64} MD step = 204600 step time: 00:00:00.380437 Performance: 32.903 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 00:06:29,854 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 109.84 -5647.2 12039 -17686 -17686 4.8725 5.9829 2.9193 2.5963e+05 2024-05-09 00:07:08,654 INFO [main.py:798]
{rank 0/64} MD step = 204700 step time: 00:00:00.368645 Performance: 32.906 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 00:07:14,731 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 109.03 -5900.7 11950 -17851 -17851 4.8743 5.9865 2.9207 2.5976e+05 2024-05-09 00:07:52,569 INFO [main.py:798]
{rank 0/64} MD step = 204800 step time: 00:00:00.374386 Performance: 32.908 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 00:08:04,464 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 109.9 -5649.9 12045 -17695 -17695 4.8738 5.9891 2.9202 2.5993e+05 2024-05-09 00:08:42,524 INFO [main.py:798]
{rank 0/64} MD step = 204900 step time: 00:00:00.352348 Performance: 32.909 ns/day 0.729 hours/ns 1.904 steps/s 2024-05-09 00:08:49,860 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 109.88 -5764.3 12043 -17807 -17807 4.8747 5.993 2.9199 2.6005e+05 2024-05-09 00:09:27,885 INFO [main.py:798]
{rank 0/64} MD step = 205000 step time: 00:00:00.361781 Performance: 32.911 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 00:09:34,114 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 109.39 -5925.4 11990 -17915 -17915 4.8763 5.9975 2.9216 2.6018e+05 2024-05-09 00:10:12,731 INFO [main.py:798]
{rank 0/64} MD step = 205100 step time: 00:00:00.349019 Performance: 32.913 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 00:10:19,550 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 110.78 -5770.2 12141 -17912 -17912 4.8775 6.0007 2.9221 2.6029e+05 2024-05-09 00:10:57,051 INFO [main.py:798]
{rank 0/64} MD step = 205200 step time: 00:00:00.352737 Performance: 32.916 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 00:11:05,942 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 205200 41040 108.27 -5973.3 11866 -17839 -17839 4.877 6.0046 2.923 2.6044e+05 2024-05-09 00:11:42,610 INFO [main.py:798]
{rank 0/64} MD step = 205300 step time: 00:00:00.353484 Performance: 32.918 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 00:11:48,517 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 109.95 -5676.9 12051 -17728 -17728 4.8775 6.0085 2.9224 2.6053e+05 2024-05-09 00:12:28,056 INFO [main.py:798]
{rank 0/64} MD step = 205400 step time: 00:00:00.362088 Performance: 32.920 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 00:12:34,689 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 109.78 -5945.5 12032 -17978 -17978 4.8773 6.0128 2.9245 2.6066e+05 2024-05-09 00:13:13,071 INFO [main.py:798]
{rank 0/64} MD step = 205500 step time: 00:00:00.402371 Performance: 32.923 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 00:13:19,500 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 110.76 -5715 12139 -17854 -17854 4.8782 6.0185 2.9256 2.6082e+05 2024-05-09 00:13:57,089 INFO [main.py:798]
{rank 0/64} MD step = 205600 step time: 00:00:00.403658 Performance: 32.925 ns/day 0.729 hours/ns 1.905 steps/s 2024-05-09 00:14:02,851 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 108.93 -5895.7 11939 -17834 -17834 4.876 6.0241 2.9276 2.6097e+05 2024-05-09 00:14:40,912 INFO [main.py:798]
{rank 0/64} MD step = 205700 step time: 00:00:00.386198 Performance: 32.928 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 00:14:45,768 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 110.94 -5809.5 12159 -17969 -17969 4.8751 6.0292 2.9293 2.6109e+05 2024-05-09 00:15:25,206 INFO [main.py:798]
{rank 0/64} MD step = 205800 step time: 00:00:00.373665 Performance: 32.930 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 00:15:31,496 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 109.56 -6062.6 12008 -18070 -18070 4.8725 6.0343 2.929 2.6119e+05 2024-05-09 00:16:10,894 INFO [main.py:798]
{rank 0/64} MD step = 205900 step time: 00:00:00.420364 Performance: 32.932 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 00:16:17,990 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 109.36 -5961.6 11986 -17947 -17947 4.8735 6.0388 2.9302 2.6135e+05 2024-05-09 00:16:55,589 INFO [main.py:798]
{rank 0/64} MD step = 206000 step time: 00:00:00.381601 Performance: 32.935 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 00:17:01,546 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 109.96 -5855.1 12052 -17907 -17907 4.8729 6.0432 2.9314 2.6149e+05 2024-05-09 00:17:38,265 INFO [main.py:798]
{rank 0/64} MD step = 206100 step time: 00:00:00.359714 Performance: 32.938 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 00:17:44,879 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 109.55 -5876.3 12007 -17883 -17883 4.8732 6.0461 2.9327 2.6159e+05 2024-05-09 00:18:22,202 INFO [main.py:798]
{rank 0/64} MD step = 206200 step time: 00:00:00.377329 Performance: 32.940 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 00:18:29,997 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 109.06 -5969.1 11953 -17923 -17923 4.8753 6.0487 2.9356 2.6169e+05 2024-05-09 00:19:07,847 INFO [main.py:798]
{rank 0/64} MD step = 206300 step time: 00:00:00.394656 Performance: 32.942 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 00:19:15,775 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 108.29 -6087.9 11869 -17957 -17957 4.8751 6.0527 2.9379 2.6185e+05 2024-05-09 00:19:53,887 INFO [main.py:798]
{rank 0/64} MD step = 206400 step time: 00:00:00.386964 Performance: 32.944 ns/day 0.729 hours/ns 1.906 steps/s 2024-05-09 00:19:58,695 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 110.04 -5965.1 12061 -18026 -18026 4.8753 6.0568 2.9393 2.6197e+05 2024-05-09 00:20:38,601 INFO [main.py:798]
{rank 0/64} MD step = 206500 step time: 00:00:00.394027 Performance: 32.947 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 00:20:45,186 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 110.64 -5858.3 12126 -17984 -17984 4.8762 6.0593 2.9405 2.621e+05 2024-05-09 00:21:23,922 INFO [main.py:798]
{rank 0/64} MD step = 206600 step time: 00:00:00.382828 Performance: 32.949 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 00:21:33,944 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 109.88 -5931.7 12043 -17975 -17975 4.8767 6.0622 2.9406 2.6218e+05 2024-05-09 00:22:10,648 INFO [main.py:798]
{rank 0/64} MD step = 206700 step time: 00:00:00.379346 Performance: 32.951 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 00:22:17,316 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 111.18 -5706 12185 -17891 -17891 4.8775 6.0659 2.9399 2.6233e+05 2024-05-09 00:22:54,949 INFO [main.py:798]
{rank 0/64} MD step = 206800 step time: 00:00:00.356683 Performance: 32.953 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 00:23:00,764 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 110.62 -5731.2 12124 -17855 -17855 4.8799 6.0688 2.9426 2.6247e+05 2024-05-09 00:23:39,073 INFO [main.py:798]
{rank 0/64} MD step = 206900 step time: 00:00:00.387807 Performance: 32.956 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 00:23:45,362 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 110.86 -5732.6 12151 -17884 -17884 4.8802 6.0725 2.9431 2.6259e+05 2024-05-09 00:24:23,394 INFO [main.py:798]
{rank 0/64} MD step = 207000 step time: 00:00:00.397402 Performance: 32.958 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 00:24:28,955 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 109.41 -5891.1 11992 -17883 -17883 4.8794 6.0755 2.9428 2.6271e+05 2024-05-09 00:25:05,622 INFO [main.py:798]
{rank 0/64} MD step = 207100 step time: 00:00:00.369332 Performance: 32.961 ns/day 0.728 hours/ns 1.907 steps/s 2024-05-09 00:25:12,901 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 207100 41420 110.12 -5867.6 12069 -17937 -17937 4.8795 6.0773 2.942 2.6283e+05 2024-05-09 00:25:51,151 INFO [main.py:798]
{rank 0/64} MD step = 207200 step time: 00:00:00.380992 Performance: 32.963 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 00:25:56,993 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 109.93 -5686.7 12049 -17735 -17735 4.8791 6.0824 2.9429 2.63e+05 2024-05-09 00:26:34,563 INFO [main.py:798]
{rank 0/64} MD step = 207300 step time: 00:00:00.380986 Performance: 32.966 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 00:26:40,825 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 109.47 -5843 11998 -17841 -17841 4.881 6.0844 2.9453 2.6313e+05 2024-05-09 00:27:18,929 INFO [main.py:798]
{rank 0/64} MD step = 207400 step time: 00:00:00.383699 Performance: 32.968 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 00:27:24,641 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 110.48 -5650.5 12109 -17759 -17759 4.8812 6.0883 2.9447 2.6326e+05 2024-05-09 00:28:04,414 INFO [main.py:798]
{rank 0/64} MD step = 207500 step time: 00:00:00.409205 Performance: 32.970 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 00:28:10,166 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 111.59 -5460.9 12230 -17691 -17691 4.8817 6.0914 2.9455 2.6342e+05 2024-05-09 00:28:47,686 INFO [main.py:798]
{rank 0/64} MD step = 207600 step time: 00:00:00.381606 Performance: 32.973 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 00:28:52,326 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 108.19 -5921.3 11857 -17779 -17779 4.8808 6.0942 2.947 2.6354e+05 2024-05-09 00:29:32,807 INFO [main.py:798]
{rank 0/64} MD step = 207700 step time: 00:00:00.409303 Performance: 32.975 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 00:29:42,447 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 109.71 -5806.1 12024 -17830 -17830 4.8832 6.095 2.947 2.6365e+05 2024-05-09 00:30:19,677 INFO [main.py:798]
{rank 0/64} MD step = 207800 step time: 00:00:00.378294 Performance: 32.977 ns/day 0.728 hours/ns 1.908 steps/s 2024-05-09 00:30:27,306 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 109.26 -5796.7 11975 -17771 -17771 4.8816 6.0987 2.947 2.6377e+05 2024-05-09 00:31:05,262 INFO [main.py:798]
{rank 0/64} MD step = 207900 step time: 00:00:00.390454 Performance: 32.979 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 00:31:10,651 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 110.25 -5937.2 12084 -18021 -18021 4.8817 6.1003 2.9484 2.6391e+05 2024-05-09 00:31:48,412 INFO [main.py:798]
{rank 0/64} MD step = 208000 step time: 00:00:00.392042 Performance: 32.982 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 00:31:54,078 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 110.94 -5863.1 12159 -18022 -18022 4.8833 6.1033 2.9494 2.6401e+05 2024-05-09 00:32:34,143 INFO [main.py:798]
{rank 0/64} MD step = 208100 step time: 00:00:00.398706 Performance: 32.984 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 00:32:41,353 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 110.57 -5745 12119 -17864 -17864 4.8853 6.1059 2.9508 2.6419e+05 2024-05-09 00:33:18,757 INFO [main.py:798]
{rank 0/64} MD step = 208200 step time: 00:00:00.358455 Performance: 32.986 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 00:33:23,592 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 109.33 -5911.8 11983 -17895 -17895 4.8868 6.1074 2.9521 2.6428e+05 2024-05-09 00:34:01,225 INFO [main.py:798]
{rank 0/64} MD step = 208300 step time: 00:00:00.369859 Performance: 32.989 ns/day 0.728 hours/ns 1.909 steps/s 2024-05-09 00:34:09,503 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 109 -5927.8 11947 -17875 -17875 4.8863 6.1107 2.9535 2.6443e+05 2024-05-09 00:34:43,940 INFO [main.py:798]
{rank 0/64} MD step = 208400 step time: 00:00:00.364261 Performance: 32.992 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 00:34:48,425 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 110.39 -5746.2 12099 -17845 -17845 4.8851 6.1142 2.9537 2.6455e+05 2024-05-09 00:35:28,978 INFO [main.py:798]
{rank 0/64} MD step = 208500 step time: 00:00:00.391171 Performance: 32.995 ns/day 0.727 hours/ns 1.909 steps/s 2024-05-09 00:35:36,323 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 110.15 -5936.9 12073 -18010 -18010 4.8858 6.1187 2.9538 2.6469e+05 2024-05-09 00:36:15,682 INFO [main.py:798]
{rank 0/64} MD step = 208600 step time: 00:00:00.374881 Performance: 32.996 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 00:36:23,533 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 110.05 -5705.8 12061 -17767 -17767 4.8869 6.1209 2.9537 2.6481e+05 2024-05-09 00:37:01,071 INFO [main.py:798]
{rank 0/64} MD step = 208700 step time: 00:00:00.395981 Performance: 32.998 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 00:37:07,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 208700 41740 110.69 -5760.3 12131 -17892 -17892 4.8878 6.124 2.9556 2.6491e+05 2024-05-09 00:37:46,130 INFO [main.py:798]
{rank 0/64} MD step = 208800 step time: 00:00:00.407886 Performance: 33.001 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 00:37:54,950 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 109.8 -6028.8 12034 -18063 -18063 4.8893 6.1253 2.9558 2.6498e+05 2024-05-09 00:38:31,431 INFO [main.py:798]
{rank 0/64} MD step = 208900 step time: 00:00:00.360810 Performance: 33.003 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 00:38:36,159 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 110.39 -5899.6 12098 -17998 -17998 4.8916 6.1283 2.9556 2.6512e+05 2024-05-09 00:39:14,243 INFO [main.py:798]
{rank 0/64} MD step = 209000 step time: 00:00:00.378364 Performance: 33.006 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 00:39:20,904 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 111.03 -5960.4 12169 -18129 -18129 4.8938 6.1316 2.9572 2.652e+05 2024-05-09 00:39:58,474 INFO [main.py:798]
{rank 0/64} MD step = 209100 step time: 00:00:00.350103 Performance: 33.008 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 00:40:07,308 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 109.57 -5923.4 12009 -17932 -17932 4.8959 6.1332 2.9568 2.6535e+05 2024-05-09 00:40:43,804 INFO [main.py:798]
{rank 0/64} MD step = 209200 step time: 00:00:00.385775 Performance: 33.010 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 00:40:49,097 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 109.75 -6182.5 12029 -18212 -18212 4.8962 6.1369 2.956 2.6543e+05 2024-05-09 00:41:27,830 INFO [main.py:798]
{rank 0/64} MD step = 209300 step time: 00:00:00.364431 Performance: 33.013 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 00:41:39,869 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 110.61 -6050 12123 -18173 -18173 4.8966 6.1394 2.9563 2.6557e+05 2024-05-09 00:42:17,736 INFO [main.py:798]
{rank 0/64} MD step = 209400 step time: 00:00:00.401423 Performance: 33.013 ns/day 0.727 hours/ns 1.910 steps/s 2024-05-09 00:42:25,125 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 111.1 -6057.6 12176 -18234 -18234 4.8968 6.1421 2.9579 2.6571e+05 2024-05-09 00:43:01,120 INFO [main.py:798]
{rank 0/64} MD step = 209500 step time: 00:00:00.375960 Performance: 33.016 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 00:43:07,665 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 110.67 -5718.4 12130 -17848 -17848 4.8957 6.1444 2.958 2.6585e+05 2024-05-09 00:43:45,058 INFO [main.py:798]
{rank 0/64} MD step = 209600 step time: 00:00:00.359517 Performance: 33.019 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 00:43:49,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209600 41920 108.73 -6079.4 11917 -17997 -17997 4.8968 6.1467 2.9622 2.6595e+05 2024-05-09 00:44:27,260 INFO [main.py:798]
{rank 0/64} MD step = 209700 step time: 00:00:00.395737 Performance: 33.022 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 00:44:34,299 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 209700 41940 109.83 -5856.1 12038 -17894 -17894 4.8996 6.1508 2.9633 2.6609e+05 2024-05-09 00:45:10,778 INFO [main.py:798]
{rank 0/64} MD step = 209800 step time: 00:00:00.363383 Performance: 33.024 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 00:45:16,699 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 108.43 -6042.5 11884 -17926 -17926 4.8978 6.1522 2.9646 2.6625e+05 2024-05-09 00:45:55,285 INFO [main.py:798]
{rank 0/64} MD step = 209900 step time: 00:00:00.347603 Performance: 33.027 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 00:46:01,794 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 110.26 -5760.2 12085 -17845 -17845 4.8988 6.155 2.9656 2.6635e+05 2024-05-09 00:46:40,200 INFO [main.py:798]
{rank 0/64} MD step = 210000 step time: 00:00:00.370678 Performance: 33.029 ns/day 0.727 hours/ns 1.911 steps/s 2024-05-09 00:46:46,514 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 109.11 -6015.7 11959 -17974 -17974 4.8994 6.1575 2.9679 2.6647e+05 2024-05-09 00:47:24,952 INFO [main.py:798]
{rank 0/64} MD step = 210100 step time: 00:00:00.423302 Performance: 33.031 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-09 00:47:31,436 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 110.3 -5739.4 12089 -17829 -17829 4.8999 6.1606 2.9687 2.666e+05 2024-05-09 00:48:09,511 INFO [main.py:798]
{rank 0/64} MD step = 210200 step time: 00:00:00.409719 Performance: 33.033 ns/day 0.727 hours/ns 1.912 steps/s 2024-05-09 00:48:14,013 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 110.15 -5897.1 12072 -17969 -17969 4.8993 6.1626 2.9692 2.6675e+05 2024-05-09 00:48:52,543 INFO [main.py:798]
{rank 0/64} MD step = 210300 step time: 00:00:00.387879 Performance: 33.036 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-09 00:48:59,665 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 111.25 -5704.4 12193 -17897 -17897 4.8989 6.1645 2.9722 2.6688e+05 2024-05-09 00:49:36,900 INFO [main.py:798]
{rank 0/64} MD step = 210400 step time: 00:00:00.391637 Performance: 33.039 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-09 00:49:44,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 210400 42080 110.2 -6069.7 12078 -18148 -18148 4.8988 6.1644 2.9741 2.6697e+05 2024-05-09 00:50:22,677 INFO [main.py:798]
{rank 0/64} MD step = 210500 step time: 00:00:00.374804 Performance: 33.041 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-09 00:50:41,036 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 109.21 -6057.8 11970 -18028 -18028 4.8987 6.1673 2.9754 2.6708e+05 2024-05-09 00:51:20,744 INFO [main.py:798]
{rank 0/64} MD step = 210600 step time: 00:00:00.367932 Performance: 33.039 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-09 00:51:26,202 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 110.03 -6041.5 12059 -18100 -18100 4.8974 6.1707 2.9768 2.6721e+05 2024-05-09 00:52:05,148 INFO [main.py:798]
{rank 0/64} MD step = 210700 step time: 00:00:00.358290 Performance: 33.041 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-09 00:52:10,885 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 110.33 -6111.1 12093 -18204 -18204 4.8983 6.1736 2.9778 2.673e+05 2024-05-09 00:52:48,118 INFO [main.py:798]
{rank 0/64} MD step = 210800 step time: 00:00:00.360334 Performance: 33.044 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-09 00:52:56,812 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 110.56 -5895.2 12117 -18013 -18013 4.8983 6.1767 2.9768 2.6746e+05 2024-05-09 00:53:35,659 INFO [main.py:798]
{rank 0/64} MD step = 210900 step time: 00:00:00.402517 Performance: 33.045 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-09 00:53:43,168 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 111.09 -5873.6 12175 -18049 -18049 4.8974 6.1806 2.9771 2.6761e+05 2024-05-09 00:54:22,746 INFO [main.py:798]
{rank 0/64} MD step = 211000 step time: 00:00:00.366049 Performance: 33.047 ns/day 0.726 hours/ns 1.912 steps/s 2024-05-09 00:54:29,679 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 110.96 -5820.3 12161 -17982 -17982 4.8978 6.1837 2.9787 2.6773e+05 2024-05-09 00:55:06,860 INFO [main.py:798]
{rank 0/64} MD step = 211100 step time: 00:00:00.358919 Performance: 33.049 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-09 00:55:13,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211100 42220 109.96 -5943.7 12052 -17996 -17996 4.8997 6.1857 2.9814 2.6785e+05 2024-05-09 00:55:51,093 INFO [main.py:798]
{rank 0/64} MD step = 211200 step time: 00:00:00.368355 Performance: 33.052 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-09 00:55:57,741 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 110.56 -6053 12117 -18170 -18170 4.9021 6.1876 2.9813 2.6795e+05 2024-05-09 00:56:38,151 INFO [main.py:798]
{rank 0/64} MD step = 211300 step time: 00:00:00.383789 Performance: 33.053 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-09 00:56:43,034 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 110.59 -6363.4 12121 -18484 -18484 4.9034 6.1895 2.9839 2.6805e+05 2024-05-09 00:57:21,959 INFO [main.py:798]
{rank 0/64} MD step = 211400 step time: 00:00:00.391981 Performance: 33.056 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-09 00:57:28,510 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 110.36 -6058.2 12096 -18154 -18154 4.9038 6.1921 2.9826 2.6817e+05 2024-05-09 00:58:05,236 INFO [main.py:798]
{rank 0/64} MD step = 211500 step time: 00:00:00.403722 Performance: 33.059 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-09 00:58:11,095 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 110.22 -5944.5 12080 -18025 -18025 4.9063 6.1946 2.9845 2.6835e+05 2024-05-09 00:58:48,809 INFO [main.py:798]
{rank 0/64} MD step = 211600 step time: 00:00:00.373312 Performance: 33.061 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-09 00:58:53,276 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211600 42320 106.72 -6346.2 11697 -18043 -18043 4.9076 6.1966 2.9856 2.6844e+05 2024-05-09 00:59:31,474 INFO [main.py:798]
{rank 0/64} MD step = 211700 step time: 00:00:00.389524 Performance: 33.064 ns/day 0.726 hours/ns 1.913 steps/s 2024-05-09 00:59:37,424 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 211700 42340 109.61 -5990.8 12013 -18004 -18004 4.9076 6.2004 2.9862 2.6855e+05 2024-05-09 01:00:14,152 INFO [main.py:798]
{rank 0/64} MD step = 211800 step time: 00:00:00.359074 Performance: 33.067 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-09 01:00:20,325 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 109.39 -6106.8 11990 -18097 -18097 4.91 6.2016 2.9876 2.6867e+05 2024-05-09 01:00:58,658 INFO [main.py:798]
{rank 0/64} MD step = 211900 step time: 00:00:00.368028 Performance: 33.069 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-09 01:01:03,296 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 110.15 -5959.3 12073 -18032 -18032 4.9081 6.2053 2.9898 2.6885e+05 2024-05-09 01:01:41,885 INFO [main.py:798]
{rank 0/64} MD step = 212000 step time: 00:00:00.366171 Performance: 33.072 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-09 01:01:47,815 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 108.15 -6152.5 11854 -18006 -18006 4.9101 6.2061 2.9913 2.6896e+05 2024-05-09 01:02:25,128 INFO [main.py:798]
{rank 0/64} MD step = 212100 step time: 00:00:00.454523 Performance: 33.075 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-09 01:02:30,239 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 109.17 -6160.6 11965 -18126 -18126 4.9108 6.2062 2.9918 2.6908e+05 2024-05-09 01:03:10,031 INFO [main.py:798]
{rank 0/64} MD step = 212200 step time: 00:00:00.448601 Performance: 33.077 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-09 01:03:16,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212200 42440 110.73 -5947.5 12136 -18084 -18084 4.9123 6.2088 2.9921 2.6919e+05 2024-05-09 01:03:54,816 INFO [main.py:798]
{rank 0/64} MD step = 212300 step time: 00:00:00.398486 Performance: 33.079 ns/day 0.726 hours/ns 1.914 steps/s 2024-05-09 01:04:01,127 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 111.99 -5866.8 12274 -18141 -18141 4.912 6.2117 2.9948 2.6934e+05 2024-05-09 01:04:38,411 INFO [main.py:798]
{rank 0/64} MD step = 212400 step time: 00:00:00.370459 Performance: 33.082 ns/day 0.725 hours/ns 1.914 steps/s 2024-05-09 01:04:45,132 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 111.31 -5870.8 12200 -18070 -18070 4.9125 6.2129 2.9957 2.695e+05 2024-05-09 01:05:22,622 INFO [main.py:798]
{rank 0/64} MD step = 212500 step time: 00:00:00.371002 Performance: 33.084 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-09 01:05:28,548 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 110.3 -5903.1 12089 -17992 -17992 4.9152 6.2156 2.9975 2.6961e+05 2024-05-09 01:06:06,381 INFO [main.py:798]
{rank 0/64} MD step = 212600 step time: 00:00:00.403242 Performance: 33.087 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-09 01:06:11,627 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 212600 42520 110.25 -6032.4 12083 -18116 -18116 4.9152 6.2176 3.0004 2.6973e+05 2024-05-09 01:06:47,746 INFO [main.py:798]
{rank 0/64} MD step = 212700 step time: 00:00:00.368715 Performance: 33.090 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-09 01:06:53,296 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 109.9 -6080.3 12046 -18126 -18126 4.9154 6.2189 3.0018 2.6984e+05 2024-05-09 01:07:30,040 INFO [main.py:798]
{rank 0/64} MD step = 212800 step time: 00:00:00.343616 Performance: 33.093 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-09 01:07:37,451 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 109.54 -6040.5 12006 -18047 -18047 4.9163 6.222 3.0033 2.6997e+05 2024-05-09 01:08:14,221 INFO [main.py:798]
{rank 0/64} MD step = 212900 step time: 00:00:00.370013 Performance: 33.095 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-09 01:08:20,649 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 111.79 -5646.4 12253 -17899 -17899 4.9166 6.2245 3.0031 2.7018e+05 2024-05-09 01:09:00,554 INFO [main.py:798]
{rank 0/64} MD step = 213000 step time: 00:00:00.370563 Performance: 33.097 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-09 01:09:10,572 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 109.93 -6074.6 12049 -18123 -18123 4.9164 6.2247 3.0055 2.703e+05 2024-05-09 01:09:49,055 INFO [main.py:798]
{rank 0/64} MD step = 213100 step time: 00:00:00.368455 Performance: 33.098 ns/day 0.725 hours/ns 1.915 steps/s 2024-05-09 01:09:56,889 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 109.5 -5765.5 12001 -17766 -17766 4.916 6.2261 3.007 2.704e+05 2024-05-09 01:10:34,270 INFO [main.py:798]
{rank 0/64} MD step = 213200 step time: 00:00:00.374046 Performance: 33.100 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-09 01:10:43,611 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 109.3 -5801.6 11979 -17781 -17781 4.9167 6.2289 3.0074 2.7051e+05 2024-05-09 01:11:19,919 INFO [main.py:798]
{rank 0/64} MD step = 213300 step time: 00:00:00.354897 Performance: 33.102 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-09 01:11:26,171 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 109.76 -5669.3 12030 -17699 -17699 4.9174 6.2308 3.0102 2.7062e+05 2024-05-09 01:12:04,531 INFO [main.py:798]
{rank 0/64} MD step = 213400 step time: 00:00:00.356576 Performance: 33.104 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-09 01:12:09,317 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 108.97 -5729.3 11943 -17673 -17673 4.9185 6.2328 3.0104 2.7076e+05 2024-05-09 01:12:47,361 INFO [main.py:798]
{rank 0/64} MD step = 213500 step time: 00:00:00.335887 Performance: 33.107 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-09 01:12:53,450 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 109.35 -5541.2 11984 -17526 -17526 4.9204 6.2352 3.0123 2.7091e+05 2024-05-09 01:13:27,259 INFO [main.py:798]
{rank 0/64} MD step = 213600 step time: 00:00:00.366743 Performance: 33.111 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-09 01:13:34,657 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 110.43 -5805.7 12103 -17909 -17909 4.921 6.2383 3.013 2.71e+05 2024-05-09 01:14:10,152 INFO [main.py:798]
{rank 0/64} MD step = 213700 step time: 00:00:00.337290 Performance: 33.114 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-09 01:14:16,586 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 109.57 -5835.2 12009 -17844 -17844 4.9225 6.2397 3.0128 2.7111e+05 2024-05-09 01:14:51,697 INFO [main.py:798]
{rank 0/64} MD step = 213800 step time: 00:00:00.404917 Performance: 33.117 ns/day 0.725 hours/ns 1.916 steps/s 2024-05-09 01:14:58,088 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 213800 42760 110.71 -5429.1 12134 -17563 -17563 4.9234 6.242 3.0139 2.7125e+05 2024-05-09 01:15:33,368 INFO [main.py:798]
{rank 0/64} MD step = 213900 step time: 00:00:00.318221 Performance: 33.120 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-09 01:15:40,163 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 110.65 -5563.7 12128 -17691 -17691 4.9261 6.2447 3.0155 2.7139e+05 2024-05-09 01:16:12,637 INFO [main.py:798]
{rank 0/64} MD step = 214000 step time: 00:00:00.345097 Performance: 33.124 ns/day 0.725 hours/ns 1.917 steps/s 2024-05-09 01:16:17,140 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214000 42800 108.06 -5659.1 11844 -17503 -17503 4.9272 6.2465 3.0174 2.7152e+05 2024-05-09 01:16:53,491 INFO [main.py:798]
{rank 0/64} MD step = 214100 step time: 00:00:00.363985 Performance: 33.127 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-09 01:17:00,620 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 109.58 -5620.3 12010 -17630 -17630 4.9292 6.2495 3.0177 2.7166e+05 2024-05-09 01:17:34,312 INFO [main.py:798]
{rank 0/64} MD step = 214200 step time: 00:00:00.341624 Performance: 33.130 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-09 01:17:40,964 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 110.68 -5511.6 12131 -17643 -17643 4.9315 6.2496 3.0185 2.7176e+05 2024-05-09 01:18:13,737 INFO [main.py:798]
{rank 0/64} MD step = 214300 step time: 00:00:00.326368 Performance: 33.134 ns/day 0.724 hours/ns 1.917 steps/s 2024-05-09 01:18:19,398 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 109.59 -5798.7 12011 -17810 -17810 4.9338 6.2505 3.0186 2.7183e+05 2024-05-09 01:18:55,262 INFO [main.py:798]
{rank 0/64} MD step = 214400 step time: 00:00:00.376110 Performance: 33.137 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-09 01:19:00,748 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 109.17 -5876.6 11966 -17842 -17842 4.935 6.2534 3.0219 2.7203e+05 2024-05-09 01:19:34,356 INFO [main.py:798]
{rank 0/64} MD step = 214500 step time: 00:00:00.326098 Performance: 33.141 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-09 01:19:40,524 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214500 42900 109.38 -5747.5 11988 -17735 -17735 4.9337 6.2551 3.0228 2.7213e+05 2024-05-09 01:20:13,138 INFO [main.py:798]
{rank 0/64} MD step = 214600 step time: 00:00:00.346879 Performance: 33.145 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-09 01:20:19,132 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 109.54 -5702.6 12006 -17708 -17708 4.9353 6.2553 3.0235 2.7226e+05 2024-05-09 01:20:55,328 INFO [main.py:798]
{rank 0/64} MD step = 214700 step time: 00:00:00.351353 Performance: 33.148 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-09 01:21:02,920 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 111.18 -5466.4 12185 -17652 -17652 4.9364 6.2576 3.0244 2.7239e+05 2024-05-09 01:21:44,180 INFO [main.py:798]
{rank 0/64} MD step = 214800 step time: 00:00:00.338714 Performance: 33.149 ns/day 0.724 hours/ns 1.918 steps/s 2024-05-09 01:21:50,536 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 111.22 -5597.3 12190 -17787 -17787 4.9382 6.26 3.0248 2.7247e+05 2024-05-09 01:22:26,461 INFO [main.py:798]
{rank 0/64} MD step = 214900 step time: 00:00:00.355899 Performance: 33.152 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-09 01:22:33,419 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 214900 42980 110.89 -5650.3 12153 -17804 -17804 4.9379 6.2614 3.0281 2.7264e+05 2024-05-09 01:23:07,712 INFO [main.py:798]
{rank 0/64} MD step = 215000 step time: 00:00:00.366053 Performance: 33.155 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-09 01:23:14,459 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 110.64 -5653.3 12126 -17779 -17779 4.9384 6.2641 3.029 2.7277e+05 2024-05-09 01:23:49,267 INFO [main.py:798]
{rank 0/64} MD step = 215100 step time: 00:00:00.318844 Performance: 33.158 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-09 01:23:53,322 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 110.91 -5666.3 12156 -17822 -17822 4.9396 6.2668 3.0281 2.729e+05 2024-05-09 01:24:28,289 INFO [main.py:798]
{rank 0/64} MD step = 215200 step time: 00:00:00.359741 Performance: 33.162 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-09 01:24:34,782 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 111.41 -5680 12211 -17891 -17891 4.9415 6.2687 3.03 2.7304e+05 2024-05-09 01:25:11,168 INFO [main.py:798]
{rank 0/64} MD step = 215300 step time: 00:00:00.362581 Performance: 33.165 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-09 01:25:16,698 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 109.4 -5886.2 11990 -17876 -17876 4.9427 6.2691 3.0305 2.7318e+05 2024-05-09 01:25:52,368 INFO [main.py:798]
{rank 0/64} MD step = 215400 step time: 00:00:00.317761 Performance: 33.168 ns/day 0.724 hours/ns 1.919 steps/s 2024-05-09 01:25:58,717 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 109.05 -5979.9 11952 -17932 -17932 4.9433 6.2708 3.0311 2.7328e+05 2024-05-09 01:26:39,630 INFO [main.py:798]
{rank 0/64} MD step = 215500 step time: 00:00:00.341083 Performance: 33.169 ns/day 0.724 hours/ns 1.920 steps/s 2024-05-09 01:26:46,439 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 215500 43100 111.29 -5575.8 12198 -17773 -17773 4.9454 6.2718 3.0316 2.7342e+05 2024-05-09 01:27:20,479 INFO [main.py:798]
{rank 0/64} MD step = 215600 step time: 00:00:00.322538 Performance: 33.173 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-09 01:27:30,643 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 109.01 -5889.6 11948 -17837 -17837 4.9464 6.2728 3.0315 2.7355e+05 2024-05-09 01:28:04,139 INFO [main.py:798]
{rank 0/64} MD step = 215700 step time: 00:00:00.328060 Performance: 33.175 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-09 01:28:09,436 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 110.55 -5528.9 12117 -17645 -17645 4.9482 6.2758 3.0325 2.737e+05 2024-05-09 01:28:42,463 INFO [main.py:798]
{rank 0/64} MD step = 215800 step time: 00:00:00.338310 Performance: 33.179 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-09 01:28:49,873 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 109.38 -5698.1 11988 -17686 -17686 4.9506 6.2779 3.0334 2.7382e+05 2024-05-09 01:29:25,146 INFO [main.py:798]
{rank 0/64} MD step = 215900 step time: 00:00:00.347844 Performance: 33.182 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-09 01:29:31,453 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 109.21 -5614.4 11969 -17584 -17584 4.9532 6.2797 3.0318 2.7397e+05 2024-05-09 01:30:05,556 INFO [main.py:798]
{rank 0/64} MD step = 216000 step time: 00:00:00.322212 Performance: 33.186 ns/day 0.723 hours/ns 1.920 steps/s 2024-05-09 01:30:14,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216000 43200 107.55 -5922.5 11787 -17710 -17710 4.9545 6.2819 3.0314 2.7405e+05 2024-05-09 01:30:49,610 INFO [main.py:798]
{rank 0/64} MD step = 216100 step time: 00:00:00.328426 Performance: 33.188 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-09 01:30:54,506 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 109.62 -5681.1 12014 -17695 -17695 4.9543 6.2834 3.0341 2.7416e+05 2024-05-09 01:31:32,023 INFO [main.py:798]
{rank 0/64} MD step = 216200 step time: 00:00:00.354035 Performance: 33.191 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-09 01:31:38,012 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 109.16 -5883.7 11964 -17848 -17848 4.9561 6.2841 3.0342 2.7431e+05 2024-05-09 01:32:12,694 INFO [main.py:798]
{rank 0/64} MD step = 216300 step time: 00:00:00.331935 Performance: 33.194 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-09 01:32:17,626 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 109.37 -5854.2 11987 -17841 -17841 4.9573 6.2863 3.0347 2.7441e+05 2024-05-09 01:32:51,955 INFO [main.py:798]
{rank 0/64} MD step = 216400 step time: 00:00:00.355753 Performance: 33.198 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-09 01:33:04,313 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216400 43280 111.68 -5633.1 12240 -17873 -17873 4.9589 6.2885 3.037 2.746e+05 2024-05-09 01:33:41,302 INFO [main.py:798]
{rank 0/64} MD step = 216500 step time: 00:00:00.319875 Performance: 33.199 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-09 01:33:48,298 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 108.86 -5859.6 11931 -17791 -17791 4.9597 6.2909 3.038 2.747e+05 2024-05-09 01:34:25,141 INFO [main.py:798]
{rank 0/64} MD step = 216600 step time: 00:00:00.356668 Performance: 33.201 ns/day 0.723 hours/ns 1.921 steps/s 2024-05-09 01:34:32,209 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 110.91 -5682.3 12156 -17838 -17838 4.9602 6.2919 3.0394 2.7486e+05 2024-05-09 01:35:07,720 INFO [main.py:798]
{rank 0/64} MD step = 216700 step time: 00:00:00.321163 Performance: 33.204 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-09 01:35:13,831 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 111.92 -5747.1 12266 -18013 -18013 4.9626 6.2942 3.0404 2.7495e+05 2024-05-09 01:35:49,623 INFO [main.py:798]
{rank 0/64} MD step = 216800 step time: 00:00:00.324048 Performance: 33.207 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-09 01:35:56,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 216800 43360 111.02 -5594.6 12168 -17763 -17763 4.9659 6.2946 3.0418 2.7511e+05 2024-05-09 01:36:30,917 INFO [main.py:798]
{rank 0/64} MD step = 216900 step time: 00:00:00.324400 Performance: 33.210 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-09 01:36:35,518 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 109.84 -5819.9 12038 -17858 -17858 4.9678 6.2963 3.0414 2.7525e+05 2024-05-09 01:37:11,963 INFO [main.py:798]
{rank 0/64} MD step = 217000 step time: 00:00:00.367520 Performance: 33.213 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-09 01:37:18,572 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 109.33 -5917.2 11983 -17900 -17900 4.9669 6.2991 3.0408 2.7537e+05 2024-05-09 01:37:52,581 INFO [main.py:798]
{rank 0/64} MD step = 217100 step time: 00:00:00.347606 Performance: 33.217 ns/day 0.723 hours/ns 1.922 steps/s 2024-05-09 01:37:58,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217100 43420 111.56 -5502 12228 -17730 -17730 4.9673 6.3017 3.0421 2.7551e+05 2024-05-09 01:38:33,927 INFO [main.py:798]
{rank 0/64} MD step = 217200 step time: 00:00:00.374360 Performance: 33.220 ns/day 0.722 hours/ns 1.922 steps/s 2024-05-09 01:38:40,842 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 110 -5838.1 12056 -17894 -17894 4.9696 6.3052 3.0393 2.7563e+05 2024-05-09 01:39:14,864 INFO [main.py:798]
{rank 0/64} MD step = 217300 step time: 00:00:00.342235 Performance: 33.223 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-09 01:39:21,650 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 111.03 -5608.5 12169 -17778 -17778 4.971 6.3084 3.0383 2.7582e+05 2024-05-09 01:39:56,330 INFO [main.py:798]
{rank 0/64} MD step = 217400 step time: 00:00:00.353842 Performance: 33.226 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-09 01:40:03,836 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 111.12 -5598.6 12179 -17778 -17778 4.9725 6.3118 3.0408 2.7591e+05 2024-05-09 01:40:39,156 INFO [main.py:798]
{rank 0/64} MD step = 217500 step time: 00:00:00.328660 Performance: 33.229 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-09 01:40:45,971 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 111.3 -5520.4 12198 -17719 -17719 4.9725 6.3138 3.0417 2.76e+05 2024-05-09 01:41:20,442 INFO [main.py:798]
{rank 0/64} MD step = 217600 step time: 00:00:00.330104 Performance: 33.232 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-09 01:41:26,256 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 109.89 -5628.5 12044 -17673 -17673 4.9757 6.3161 3.0436 2.7618e+05 2024-05-09 01:41:58,894 INFO [main.py:798]
{rank 0/64} MD step = 217700 step time: 00:00:00.336992 Performance: 33.236 ns/day 0.722 hours/ns 1.923 steps/s 2024-05-09 01:42:04,710 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 111.47 -5283.7 12217 -17501 -17501 4.9753 6.3189 3.0426 2.7625e+05 2024-05-09 01:42:42,585 INFO [main.py:798]
{rank 0/64} MD step = 217800 step time: 00:00:00.369421 Performance: 33.238 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-09 01:42:47,507 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217800 43560 109.45 -5509.2 11996 -17505 -17505 4.9775 6.3225 3.0433 2.7636e+05 2024-05-09 01:43:22,642 INFO [main.py:798]
{rank 0/64} MD step = 217900 step time: 00:00:00.321904 Performance: 33.242 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-09 01:43:30,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 217900 43580 111.54 -5459 12225 -17684 -17684 4.9783 6.3251 3.0437 2.7652e+05 2024-05-09 01:44:05,302 INFO [main.py:798]
{rank 0/64} MD step = 218000 step time: 00:00:00.342667 Performance: 33.245 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-09 01:44:12,435 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 109.55 -5471.3 12007 -17478 -17478 4.9791 6.3278 3.0445 2.7663e+05 2024-05-09 01:44:48,345 INFO [main.py:798]
{rank 0/64} MD step = 218100 step time: 00:00:00.367613 Performance: 33.247 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-09 01:44:54,370 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 108.6 -5611.3 11903 -17514 -17514 4.9812 6.3297 3.0448 2.7672e+05 2024-05-09 01:45:29,422 INFO [main.py:798]
{rank 0/64} MD step = 218200 step time: 00:00:00.326782 Performance: 33.250 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-09 01:45:35,651 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 108.92 -5843.7 11938 -17782 -17782 4.9831 6.3329 3.0466 2.7683e+05 2024-05-09 01:46:09,933 INFO [main.py:798]
{rank 0/64} MD step = 218300 step time: 00:00:00.346924 Performance: 33.254 ns/day 0.722 hours/ns 1.924 steps/s 2024-05-09 01:46:18,867 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 109.65 -5736.6 12017 -17754 -17754 4.9836 6.3353 3.0465 2.7698e+05 2024-05-09 01:46:54,303 INFO [main.py:798]
{rank 0/64} MD step = 218400 step time: 00:00:00.340979 Performance: 33.256 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-09 01:47:02,135 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 110.96 -5439 12162 -17601 -17601 4.9839 6.3385 3.0466 2.7713e+05 2024-05-09 01:47:41,380 INFO [main.py:798]
{rank 0/64} MD step = 218500 step time: 00:00:00.435046 Performance: 33.257 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-09 01:47:47,698 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 110.36 -5490 12096 -17586 -17586 4.9847 6.3405 3.0463 2.7728e+05 2024-05-09 01:48:25,254 INFO [main.py:798]
{rank 0/64} MD step = 218600 step time: 00:00:00.349012 Performance: 33.260 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-09 01:48:31,296 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 112.26 -5502.3 12304 -17806 -17806 4.9857 6.3425 3.0458 2.7739e+05 2024-05-09 01:49:10,163 INFO [main.py:798]
{rank 0/64} MD step = 218700 step time: 00:00:00.365851 Performance: 33.262 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-09 01:49:18,253 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 110.65 -5750.6 12128 -17878 -17878 4.9872 6.3452 3.0476 2.7753e+05 2024-05-09 01:49:55,491 INFO [main.py:798]
{rank 0/64} MD step = 218800 step time: 00:00:00.328560 Performance: 33.264 ns/day 0.722 hours/ns 1.925 steps/s 2024-05-09 01:50:00,742 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 110.39 -5836.5 12099 -17936 -17936 4.9908 6.3465 3.0473 2.7767e+05 2024-05-09 01:50:43,383 INFO [main.py:798]
{rank 0/64} MD step = 218900 step time: 00:00:00.374635 Performance: 33.265 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-09 01:50:49,742 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 110.21 -5693.8 12079 -17773 -17773 4.9928 6.3484 3.0475 2.7779e+05 2024-05-09 01:51:27,133 INFO [main.py:798]
{rank 0/64} MD step = 219000 step time: 00:00:00.350920 Performance: 33.267 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-09 01:51:33,076 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 108.08 -5913 11846 -17759 -17759 4.9965 6.3479 3.0456 2.7791e+05 2024-05-09 01:52:10,779 INFO [main.py:798]
{rank 0/64} MD step = 219100 step time: 00:00:00.373482 Performance: 33.270 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-09 01:52:17,761 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 111.78 -5478.1 12251 -17729 -17729 4.9983 6.35 3.0474 2.7799e+05 2024-05-09 01:52:56,469 INFO [main.py:798]
{rank 0/64} MD step = 219200 step time: 00:00:00.333324 Performance: 33.272 ns/day 0.721 hours/ns 1.925 steps/s 2024-05-09 01:53:01,217 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 109.91 -5910 12046 -17957 -17957 4.998 6.3535 3.0485 2.7813e+05 2024-05-09 01:53:40,379 INFO [main.py:798]
{rank 0/64} MD step = 219300 step time: 00:00:00.332321 Performance: 33.274 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-09 01:53:47,445 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 111.28 -5784.2 12197 -17981 -17981 4.9996 6.3563 3.0503 2.7827e+05 2024-05-09 01:54:24,422 INFO [main.py:798]
{rank 0/64} MD step = 219400 step time: 00:00:00.336811 Performance: 33.276 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-09 01:54:30,539 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 109.36 -5799.6 11986 -17786 -17786 4.9999 6.3597 3.0533 2.7839e+05 2024-05-09 01:55:07,826 INFO [main.py:798]
{rank 0/64} MD step = 219500 step time: 00:00:00.336233 Performance: 33.279 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-09 01:55:14,677 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 107.93 -6083.3 11829 -17912 -17912 5.0018 6.3608 3.0545 2.785e+05 2024-05-09 01:55:52,791 INFO [main.py:798]
{rank 0/64} MD step = 219600 step time: 00:00:00.338731 Performance: 33.281 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-09 01:55:59,996 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 109.62 -5653 12014 -17667 -17667 5.0026 6.3622 3.0542 2.7861e+05 2024-05-09 01:56:37,595 INFO [main.py:798]
{rank 0/64} MD step = 219700 step time: 00:00:00.368099 Performance: 33.283 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-09 01:56:53,307 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 109.92 -5750.6 12047 -17798 -17798 5.0033 6.365 3.0565 2.7874e+05 2024-05-09 01:57:30,075 INFO [main.py:798]
{rank 0/64} MD step = 219800 step time: 00:00:00.382596 Performance: 33.283 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-09 01:57:39,226 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 110.26 -5630 12085 -17715 -17715 5.0054 6.3671 3.0571 2.789e+05 2024-05-09 01:58:18,540 INFO [main.py:798]
{rank 0/64} MD step = 219900 step time: 00:00:00.374987 Performance: 33.284 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-09 01:58:25,300 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 109.87 -5782.5 12042 -17825 -17825 5.0059 6.3697 3.0596 2.79e+05 2024-05-09 01:59:03,134 INFO [main.py:798]
{rank 0/64} MD step = 220000 step time: 00:00:00.400109 Performance: 33.286 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-09 01:59:09,830 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 111.04 -5479.1 12170 -17650 -17650 5.006 6.3729 3.0595 2.7912e+05 2024-05-09 01:59:48,231 INFO [main.py:798]
{rank 0/64} MD step = 220100 step time: 00:00:00.359751 Performance: 33.288 ns/day 0.721 hours/ns 1.926 steps/s 2024-05-09 01:59:54,950 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 109.9 -5644.4 12045 -17689 -17689 5.0079 6.3757 3.0607 2.7925e+05 2024-05-09 02:00:32,550 INFO [main.py:798]
{rank 0/64} MD step = 220200 step time: 00:00:00.374632 Performance: 33.290 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-09 02:00:40,381 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 110.08 -5805.5 12065 -17871 -17871 5.0084 6.3774 3.0634 2.7931e+05 2024-05-09 02:01:17,478 INFO [main.py:798]
{rank 0/64} MD step = 220300 step time: 00:00:00.410448 Performance: 33.292 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-09 02:01:23,555 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 111.36 -5667.2 12205 -17872 -17872 5.0121 6.3794 3.0635 2.7943e+05 2024-05-09 02:02:00,923 INFO [main.py:798]
{rank 0/64} MD step = 220400 step time: 00:00:00.370782 Performance: 33.295 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-09 02:02:07,443 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 110.03 -5773.2 12060 -17833 -17833 5.0157 6.3809 3.0639 2.7959e+05 2024-05-09 02:02:44,430 INFO [main.py:798]
{rank 0/64} MD step = 220500 step time: 00:00:00.354380 Performance: 33.297 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-09 02:02:49,904 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 111.87 -5344.3 12261 -17605 -17605 5.0187 6.3818 3.0627 2.7971e+05 2024-05-09 02:03:25,250 INFO [main.py:798]
{rank 0/64} MD step = 220600 step time: 00:00:00.355940 Performance: 33.300 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-09 02:03:31,698 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 108.99 -5701.9 11945 -17647 -17647 5.0212 6.3853 3.0638 2.7982e+05 2024-05-09 02:04:10,558 INFO [main.py:798]
{rank 0/64} MD step = 220700 step time: 00:00:00.355053 Performance: 33.302 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-09 02:04:18,335 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220700 44140 110.01 -5669 12057 -17726 -17726 5.0239 6.3864 3.0638 2.7998e+05 2024-05-09 02:04:58,133 INFO [main.py:798]
{rank 0/64} MD step = 220800 step time: 00:00:00.367625 Performance: 33.303 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-09 02:05:05,680 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 109.58 -5746.2 12010 -17756 -17756 5.0254 6.3904 3.0635 2.8011e+05 2024-05-09 02:05:42,505 INFO [main.py:798]
{rank 0/64} MD step = 220900 step time: 00:00:00.357062 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-09 02:05:53,598 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 220900 44180 111.37 -5430.9 12207 -17638 -17638 5.0272 6.3924 3.0651 2.8021e+05 2024-05-09 02:06:32,158 INFO [main.py:798]
{rank 0/64} MD step = 221000 step time: 00:00:00.362338 Performance: 33.306 ns/day 0.721 hours/ns 1.927 steps/s 2024-05-09 02:06:41,266 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 109.2 -5522 11968 -17490 -17490 5.0292 6.395 3.0656 2.8033e+05 2024-05-09 02:07:17,935 INFO [main.py:798]
{rank 0/64} MD step = 221100 step time: 00:00:00.379898 Performance: 33.308 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-09 02:07:24,770 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 109.5 -5651 12001 -17652 -17652 5.0306 6.3972 3.0653 2.8047e+05 2024-05-09 02:08:02,494 INFO [main.py:798]
{rank 0/64} MD step = 221200 step time: 00:00:00.340658 Performance: 33.310 ns/day 0.721 hours/ns 1.928 steps/s 2024-05-09 02:08:10,997 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 112.26 -5377.7 12303 -17681 -17681 5.0331 6.3995 3.0671 2.8056e+05 2024-05-09 02:08:48,685 INFO [main.py:798]
{rank 0/64} MD step = 221300 step time: 00:00:00.382063 Performance: 33.312 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-09 02:08:54,751 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 110.69 -5526.2 12131 -17658 -17658 5.0367 6.4005 3.0683 2.807e+05 2024-05-09 02:09:34,559 INFO [main.py:798]
{rank 0/64} MD step = 221400 step time: 00:00:00.365456 Performance: 33.314 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-09 02:09:40,392 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 109.14 -5831 11962 -17793 -17793 5.038 6.4029 3.0701 2.808e+05 2024-05-09 02:10:17,697 INFO [main.py:798]
{rank 0/64} MD step = 221500 step time: 00:00:00.411820 Performance: 33.316 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-09 02:10:25,101 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 110.22 -5646.5 12080 -17726 -17726 5.0404 6.4047 3.0687 2.8093e+05 2024-05-09 02:11:00,818 INFO [main.py:798]
{rank 0/64} MD step = 221600 step time: 00:00:00.379419 Performance: 33.319 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-09 02:11:07,572 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 107.34 -6110.8 11764 -17875 -17875 5.0433 6.4066 3.0686 2.8103e+05 2024-05-09 02:11:45,128 INFO [main.py:798]
{rank 0/64} MD step = 221700 step time: 00:00:00.382105 Performance: 33.321 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-09 02:11:51,708 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 109.84 -5704.6 12038 -17743 -17743 5.047 6.4097 3.0703 2.8119e+05 2024-05-09 02:12:29,636 INFO [main.py:798]
{rank 0/64} MD step = 221800 step time: 00:00:00.397932 Performance: 33.323 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-09 02:12:36,322 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 110.54 -5327.2 12115 -17442 -17442 5.0476 6.4115 3.0717 2.8133e+05 2024-05-09 02:13:21,480 INFO [main.py:798]
{rank 0/64} MD step = 221900 step time: 00:00:00.399040 Performance: 33.323 ns/day 0.720 hours/ns 1.928 steps/s 2024-05-09 02:13:26,260 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 110.36 -5358.3 12095 -17453 -17453 5.0514 6.4133 3.0714 2.8147e+05 2024-05-09 02:14:04,425 INFO [main.py:798]
{rank 0/64} MD step = 222000 step time: 00:00:00.389298 Performance: 33.326 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-09 02:14:09,878 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 110.81 -5065.5 12145 -17210 -17210 5.0532 6.4154 3.0709 2.8164e+05 2024-05-09 02:14:47,091 INFO [main.py:798]
{rank 0/64} MD step = 222100 step time: 00:00:00.410522 Performance: 33.328 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-09 02:14:53,499 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 109.97 -5383.6 12052 -17436 -17436 5.0545 6.4177 3.0717 2.8173e+05 2024-05-09 02:15:30,561 INFO [main.py:798]
{rank 0/64} MD step = 222200 step time: 00:00:00.371551 Performance: 33.331 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-09 02:15:36,754 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 110.28 -5598 12087 -17685 -17685 5.0574 6.4201 3.0737 2.8185e+05 2024-05-09 02:16:14,071 INFO [main.py:798]
{rank 0/64} MD step = 222300 step time: 00:00:00.371383 Performance: 33.333 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-09 02:16:20,184 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 108.83 -5665.5 11928 -17594 -17594 5.0578 6.4231 3.0741 2.8199e+05 2024-05-09 02:16:57,271 INFO [main.py:798]
{rank 0/64} MD step = 222400 step time: 00:00:00.359528 Performance: 33.336 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-09 02:17:03,859 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 222400 44480 108.36 -5704.9 11877 -17581 -17581 5.0592 6.4269 3.0737 2.8208e+05 2024-05-09 02:17:42,943 INFO [main.py:798]
{rank 0/64} MD step = 222500 step time: 00:00:00.369355 Performance: 33.337 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-09 02:17:49,540 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 111.25 -5307.8 12193 -17501 -17501 5.0586 6.4327 3.0732 2.8224e+05 2024-05-09 02:18:26,753 INFO [main.py:798]
{rank 0/64} MD step = 222600 step time: 00:00:00.379057 Performance: 33.340 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-09 02:18:34,388 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 110.87 -5350.6 12152 -17502 -17502 5.0582 6.437 3.0715 2.8234e+05 2024-05-09 02:19:12,679 INFO [main.py:798]
{rank 0/64} MD step = 222700 step time: 00:00:00.361371 Performance: 33.341 ns/day 0.720 hours/ns 1.929 steps/s 2024-05-09 02:19:19,167 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 109.82 -5379.3 12036 -17415 -17415 5.0602 6.4395 3.0727 2.8248e+05 2024-05-09 02:19:57,002 INFO [main.py:798]
{rank 0/64} MD step = 222800 step time: 00:00:00.388957 Performance: 33.343 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-09 02:20:02,908 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 109.38 -5623.3 11989 -17612 -17612 5.0619 6.4422 3.0727 2.826e+05 2024-05-09 02:20:39,750 INFO [main.py:798]
{rank 0/64} MD step = 222900 step time: 00:00:00.379947 Performance: 33.346 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-09 02:20:45,292 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 112.04 -5142.9 12280 -17423 -17423 5.0614 6.4462 3.0731 2.8275e+05 2024-05-09 02:21:24,211 INFO [main.py:798]
{rank 0/64} MD step = 223000 step time: 00:00:00.370511 Performance: 33.348 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-09 02:21:30,457 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 108.96 -5719.9 11942 -17662 -17662 5.0623 6.4498 3.0735 2.8286e+05 2024-05-09 02:22:09,376 INFO [main.py:798]
{rank 0/64} MD step = 223100 step time: 00:00:00.386183 Performance: 33.350 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-09 02:22:24,712 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 108.67 -5721.1 11910 -17631 -17631 5.0637 6.4525 3.0745 2.8299e+05 2024-05-09 02:23:01,850 INFO [main.py:798]
{rank 0/64} MD step = 223200 step time: 00:00:00.383990 Performance: 33.350 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-09 02:23:11,799 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 110.94 -5403.3 12160 -17563 -17563 5.0651 6.4563 3.074 2.8313e+05 2024-05-09 02:23:52,155 INFO [main.py:798]
{rank 0/64} MD step = 223300 step time: 00:00:00.406135 Performance: 33.350 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-09 02:23:57,951 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 109.11 -5484.7 11959 -17444 -17444 5.0669 6.4603 3.076 2.8326e+05 2024-05-09 02:24:32,497 INFO [main.py:798]
{rank 0/64} MD step = 223400 step time: 00:00:00.376793 Performance: 33.354 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-09 02:24:37,931 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 109.07 -5435.3 11954 -17389 -17389 5.0669 6.4624 3.0774 2.8339e+05 2024-05-09 02:25:15,473 INFO [main.py:798]
{rank 0/64} MD step = 223500 step time: 00:00:00.392588 Performance: 33.356 ns/day 0.720 hours/ns 1.930 steps/s 2024-05-09 02:25:21,981 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 109.87 -5537.6 12042 -17580 -17580 5.0702 6.4655 3.0791 2.8346e+05 2024-05-09 02:25:58,760 INFO [main.py:798]
{rank 0/64} MD step = 223600 step time: 00:00:00.379758 Performance: 33.359 ns/day 0.719 hours/ns 1.930 steps/s 2024-05-09 02:26:04,601 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 223600 44720 110.84 -5432.8 12148 -17581 -17581 5.0724 6.4679 3.0788 2.8358e+05 2024-05-09 02:26:41,565 INFO [main.py:798]
{rank 0/64} MD step = 223700 step time: 00:00:00.361087 Performance: 33.361 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-09 02:26:46,749 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 109.75 -5664.9 12029 -17694 -17694 5.0746 6.4699 3.0795 2.8367e+05 2024-05-09 02:27:25,200 INFO [main.py:798]
{rank 0/64} MD step = 223800 step time: 00:00:00.357860 Performance: 33.364 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-09 02:27:30,286 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 109.36 -5519.4 11985 -17505 -17505 5.0762 6.4741 3.0784 2.8377e+05 2024-05-09 02:28:09,392 INFO [main.py:798]
{rank 0/64} MD step = 223900 step time: 00:00:00.385551 Performance: 33.366 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-09 02:28:17,329 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 109.07 -5545.6 11954 -17499 -17499 5.0789 6.4772 3.079 2.839e+05 2024-05-09 02:28:52,507 INFO [main.py:798]
{rank 0/64} MD step = 224000 step time: 00:00:00.357958 Performance: 33.368 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-09 02:28:58,220 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224000 44800 110.68 -5301 12130 -17431 -17431 5.0807 6.4795 3.0803 2.8401e+05 2024-05-09 02:29:37,388 INFO [main.py:798]
{rank 0/64} MD step = 224100 step time: 00:00:00.323016 Performance: 33.370 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-09 02:29:55,827 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 110.4 -5350.5 12100 -17451 -17451 5.0817 6.4821 3.0814 2.8415e+05 2024-05-09 02:30:33,512 INFO [main.py:798]
{rank 0/64} MD step = 224200 step time: 00:00:00.343538 Performance: 33.369 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-09 02:30:42,471 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 109.72 -5505.3 12026 -17531 -17531 5.0819 6.4861 3.082 2.8428e+05 2024-05-09 02:31:20,826 INFO [main.py:798]
{rank 0/64} MD step = 224300 step time: 00:00:00.399044 Performance: 33.370 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-09 02:31:29,998 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 109.64 -5360.6 12016 -17377 -17377 5.0825 6.4894 3.0814 2.844e+05 2024-05-09 02:32:06,688 INFO [main.py:798]
{rank 0/64} MD step = 224400 step time: 00:00:00.360920 Performance: 33.372 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-09 02:32:13,522 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224400 44880 107.18 -5771.8 11747 -17519 -17519 5.084 6.4905 3.081 2.8451e+05 2024-05-09 02:32:51,266 INFO [main.py:798]
{rank 0/64} MD step = 224500 step time: 00:00:00.364921 Performance: 33.374 ns/day 0.719 hours/ns 1.931 steps/s 2024-05-09 02:32:57,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224500 44900 110.06 -5228.6 12063 -17291 -17291 5.0843 6.4926 3.0811 2.8469e+05 2024-05-09 02:33:34,824 INFO [main.py:798]
{rank 0/64} MD step = 224600 step time: 00:00:00.375654 Performance: 33.376 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-09 02:33:43,261 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 109.77 -5392.1 12031 -17423 -17423 5.0861 6.4955 3.0818 2.8481e+05 2024-05-09 02:34:21,058 INFO [main.py:798]
{rank 0/64} MD step = 224700 step time: 00:00:00.387316 Performance: 33.378 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-09 02:34:36,515 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 109.42 -5425.7 11992 -17418 -17418 5.0861 6.4971 3.0805 2.8495e+05 2024-05-09 02:35:14,140 INFO [main.py:798]
{rank 0/64} MD step = 224800 step time: 00:00:00.375178 Performance: 33.378 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-09 02:35:19,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 224800 44960 111.06 -5298.9 12172 -17471 -17471 5.0894 6.4997 3.0806 2.8502e+05 2024-05-09 02:36:00,229 INFO [main.py:798]
{rank 0/64} MD step = 224900 step time: 00:00:00.403844 Performance: 33.379 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-09 02:36:07,609 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 110.72 -5234.9 12135 -17370 -17370 5.0908 6.5015 3.0792 2.8519e+05 2024-05-09 02:36:44,443 INFO [main.py:798]
{rank 0/64} MD step = 225000 step time: 00:00:00.381794 Performance: 33.381 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-09 02:36:50,596 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 109.13 -5521.7 11960 -17482 -17482 5.0928 6.5045 3.0794 2.8531e+05 2024-05-09 02:37:27,370 INFO [main.py:798]
{rank 0/64} MD step = 225100 step time: 00:00:00.337867 Performance: 33.384 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-09 02:37:42,444 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 109.24 -5552.9 11973 -17526 -17526 5.0939 6.5084 3.0805 2.8538e+05 2024-05-09 02:38:21,402 INFO [main.py:798]
{rank 0/64} MD step = 225200 step time: 00:00:00.349387 Performance: 33.383 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-09 02:38:30,487 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 110.65 -5446.5 12128 -17574 -17574 5.0945 6.5121 3.081 2.8551e+05 2024-05-09 02:39:10,480 INFO [main.py:798]
{rank 0/64} MD step = 225300 step time: 00:00:00.397462 Performance: 33.384 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-09 02:39:17,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225300 45060 110.69 -5516.4 12132 -17648 -17648 5.0944 6.5164 3.0812 2.8561e+05 2024-05-09 02:39:52,380 INFO [main.py:798]
{rank 0/64} MD step = 225400 step time: 00:00:00.375344 Performance: 33.387 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-09 02:39:58,666 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225400 45080 110.79 -5444.5 12143 -17588 -17588 5.0966 6.5198 3.0832 2.8579e+05 2024-05-09 02:40:36,457 INFO [main.py:798]
{rank 0/64} MD step = 225500 step time: 00:00:00.354137 Performance: 33.389 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-09 02:40:41,985 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 110.72 -5383.6 12135 -17518 -17518 5.0983 6.5247 3.083 2.8586e+05 2024-05-09 02:41:19,602 INFO [main.py:798]
{rank 0/64} MD step = 225600 step time: 00:00:00.369270 Performance: 33.392 ns/day 0.719 hours/ns 1.932 steps/s 2024-05-09 02:41:25,619 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 109.17 -5639 11965 -17604 -17604 5.1 6.5265 3.0829 2.8599e+05 2024-05-09 02:42:03,863 INFO [main.py:798]
{rank 0/64} MD step = 225700 step time: 00:00:00.399997 Performance: 33.394 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-09 02:42:11,529 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 111.52 -5306.8 12223 -17530 -17530 5.1002 6.5277 3.0848 2.8612e+05 2024-05-09 02:42:48,708 INFO [main.py:798]
{rank 0/64} MD step = 225800 step time: 00:00:00.376968 Performance: 33.396 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-09 02:42:58,565 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 225800 45160 109.73 -5305.3 12026 -17331 -17331 5.1043 6.531 3.0864 2.8626e+05 2024-05-09 02:43:33,216 INFO [main.py:798]
{rank 0/64} MD step = 225900 step time: 00:00:00.358819 Performance: 33.398 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-09 02:43:39,289 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 110.4 -5355.2 12100 -17455 -17455 5.106 6.5316 3.0859 2.8641e+05 2024-05-09 02:44:15,650 INFO [main.py:798]
{rank 0/64} MD step = 226000 step time: 00:00:00.391222 Performance: 33.400 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-09 02:44:20,275 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226000 45200 110.83 -5255.7 12147 -17403 -17403 5.1054 6.5354 3.0877 2.8655e+05 2024-05-09 02:44:59,710 INFO [main.py:798]
{rank 0/64} MD step = 226100 step time: 00:00:00.363892 Performance: 33.403 ns/day 0.719 hours/ns 1.933 steps/s 2024-05-09 02:45:05,389 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 110.43 -5375.2 12103 -17479 -17479 5.1069 6.5393 3.0889 2.8668e+05 2024-05-09 02:45:43,672 INFO [main.py:798]
{rank 0/64} MD step = 226200 step time: 00:00:00.359355 Performance: 33.405 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-09 02:45:50,321 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226200 45240 111.04 -5019.7 12170 -17190 -17190 5.1094 6.541 3.0889 2.868e+05 2024-05-09 02:46:28,489 INFO [main.py:798]
{rank 0/64} MD step = 226300 step time: 00:00:00.387152 Performance: 33.407 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-09 02:46:34,549 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226300 45260 109.67 -5034.4 12019 -17054 -17054 5.1134 6.5428 3.0887 2.8696e+05 2024-05-09 02:47:13,884 INFO [main.py:798]
{rank 0/64} MD step = 226400 step time: 00:00:00.371326 Performance: 33.409 ns/day 0.718 hours/ns 1.933 steps/s 2024-05-09 02:47:17,972 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 109.48 -5369 11999 -17368 -17368 5.1174 6.5457 3.09 2.8708e+05 2024-05-09 02:47:57,166 INFO [main.py:798]
{rank 0/64} MD step = 226500 step time: 00:00:00.382101 Performance: 33.411 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-09 02:48:03,600 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226500 45300 109.98 -5464.5 12054 -17519 -17519 5.1202 6.5499 3.0916 2.8719e+05 2024-05-09 02:48:40,264 INFO [main.py:798]
{rank 0/64} MD step = 226600 step time: 00:00:00.378808 Performance: 33.413 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-09 02:48:46,505 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226600 45320 109.61 -5290.1 12013 -17304 -17304 5.1224 6.5529 3.092 2.8736e+05 2024-05-09 02:49:23,903 INFO [main.py:798]
{rank 0/64} MD step = 226700 step time: 00:00:00.369119 Performance: 33.416 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-09 02:49:29,811 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 110.29 -5185 12088 -17273 -17273 5.1251 6.5558 3.0942 2.8746e+05 2024-05-09 02:50:08,148 INFO [main.py:798]
{rank 0/64} MD step = 226800 step time: 00:00:00.380484 Performance: 33.418 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-09 02:50:14,615 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 108.37 -5437.5 11878 -17315 -17315 5.1274 6.5594 3.094 2.876e+05 2024-05-09 02:50:52,032 INFO [main.py:798]
{rank 0/64} MD step = 226900 step time: 00:00:00.373727 Performance: 33.420 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-09 02:50:58,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 226900 45380 110.5 -5136.9 12110 -17247 -17247 5.1292 6.561 3.095 2.877e+05 2024-05-09 02:51:36,057 INFO [main.py:798]
{rank 0/64} MD step = 227000 step time: 00:00:00.373821 Performance: 33.422 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-09 02:51:42,325 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 109.27 -5652.1 11977 -17629 -17629 5.1305 6.5628 3.0941 2.878e+05 2024-05-09 02:52:20,470 INFO [main.py:798]
{rank 0/64} MD step = 227100 step time: 00:00:00.357232 Performance: 33.424 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-09 02:52:27,114 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 108.9 -5551 11936 -17487 -17487 5.1325 6.5648 3.0949 2.879e+05 2024-05-09 02:53:05,295 INFO [main.py:798]
{rank 0/64} MD step = 227200 step time: 00:00:00.373205 Performance: 33.426 ns/day 0.718 hours/ns 1.934 steps/s 2024-05-09 02:53:09,576 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 110.29 -5286.4 12088 -17374 -17374 5.1337 6.5683 3.0955 2.8802e+05 2024-05-09 02:53:47,764 INFO [main.py:798]
{rank 0/64} MD step = 227300 step time: 00:00:00.363031 Performance: 33.429 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-09 02:53:53,213 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 110.04 -5505.8 12060 -17566 -17566 5.1343 6.5708 3.0939 2.8811e+05 2024-05-09 02:54:34,551 INFO [main.py:798]
{rank 0/64} MD step = 227400 step time: 00:00:00.472680 Performance: 33.430 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-09 02:54:40,804 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 109.65 -5401.4 12017 -17419 -17419 5.1359 6.5746 3.0946 2.8824e+05 2024-05-09 02:55:16,223 INFO [main.py:798]
{rank 0/64} MD step = 227500 step time: 00:00:00.391437 Performance: 33.433 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-09 02:55:22,903 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 111.53 -5131.7 12223 -17355 -17355 5.1374 6.577 3.0954 2.884e+05 2024-05-09 02:56:00,008 INFO [main.py:798]
{rank 0/64} MD step = 227600 step time: 00:00:00.387122 Performance: 33.435 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-09 02:56:05,116 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 110.22 -5430.1 12080 -17510 -17510 5.1389 6.5785 3.0944 2.8852e+05 2024-05-09 02:56:40,622 INFO [main.py:798]
{rank 0/64} MD step = 227700 step time: 00:00:00.360252 Performance: 33.439 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-09 02:56:46,457 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 110.17 -5243.5 12075 -17319 -17319 5.1412 6.5831 3.0952 2.8862e+05 2024-05-09 02:57:28,328 INFO [main.py:798]
{rank 0/64} MD step = 227800 step time: 00:00:00.355285 Performance: 33.440 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-09 02:57:33,958 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 110.55 -5639.8 12116 -17756 -17756 5.1443 6.5856 3.0956 2.8873e+05 2024-05-09 02:58:11,443 INFO [main.py:798]
{rank 0/64} MD step = 227900 step time: 00:00:00.381705 Performance: 33.442 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-09 02:58:24,948 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 109.57 -5711.9 12009 -17721 -17721 5.1425 6.5868 3.0963 2.8883e+05 2024-05-09 02:59:02,737 INFO [main.py:798]
{rank 0/64} MD step = 228000 step time: 00:00:00.409951 Performance: 33.442 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-09 02:59:08,601 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 110.99 -5245.1 12165 -17410 -17410 5.1444 6.5888 3.0971 2.8896e+05 2024-05-09 02:59:47,426 INFO [main.py:798]
{rank 0/64} MD step = 228100 step time: 00:00:00.385746 Performance: 33.444 ns/day 0.718 hours/ns 1.935 steps/s 2024-05-09 02:59:54,785 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 110.69 -5308.8 12131 -17440 -17440 5.1458 6.5911 3.0981 2.891e+05 2024-05-09 03:00:31,899 INFO [main.py:798]
{rank 0/64} MD step = 228200 step time: 00:00:00.381738 Performance: 33.446 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-09 03:00:35,368 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 111.2 -5132.5 12188 -17321 -17321 5.1467 6.5938 3.0993 2.8924e+05 2024-05-09 03:01:13,973 INFO [main.py:798]
{rank 0/64} MD step = 228300 step time: 00:00:00.403016 Performance: 33.449 ns/day 0.718 hours/ns 1.936 steps/s 2024-05-09 03:01:20,222 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 110.61 -5327.2 12123 -17450 -17450 5.1464 6.5978 3.1015 2.8935e+05 2024-05-09 03:01:57,525 INFO [main.py:798]
{rank 0/64} MD step = 228400 step time: 00:00:00.373760 Performance: 33.451 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-09 03:02:03,378 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 110.27 -5346.7 12086 -17432 -17432 5.1471 6.6001 3.1016 2.8946e+05 2024-05-09 03:02:41,263 INFO [main.py:798]
{rank 0/64} MD step = 228500 step time: 00:00:00.376607 Performance: 33.454 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-09 03:02:48,447 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 110.53 -5279.1 12114 -17393 -17393 5.1463 6.6019 3.1043 2.896e+05 2024-05-09 03:03:25,331 INFO [main.py:798]
{rank 0/64} MD step = 228600 step time: 00:00:00.369077 Performance: 33.456 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-09 03:03:30,938 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 109.58 -5301.6 12011 -17312 -17312 5.1473 6.6054 3.1027 2.8978e+05 2024-05-09 03:04:10,171 INFO [main.py:798]
{rank 0/64} MD step = 228700 step time: 00:00:00.389024 Performance: 33.458 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-09 03:04:15,466 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 110.32 -5259.3 12092 -17351 -17351 5.1484 6.6084 3.1025 2.899e+05 2024-05-09 03:04:53,511 INFO [main.py:798]
{rank 0/64} MD step = 228800 step time: 00:00:00.368516 Performance: 33.460 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-09 03:04:59,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 228800 45760 110.06 -5371.1 12063 -17434 -17434 5.1495 6.6114 3.1038 2.9e+05 2024-05-09 03:05:36,876 INFO [main.py:798]
{rank 0/64} MD step = 228900 step time: 00:00:00.374259 Performance: 33.462 ns/day 0.717 hours/ns 1.936 steps/s 2024-05-09 03:05:44,391 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 110.34 -5020.6 12093 -17114 -17114 5.1515 6.6158 3.103 2.9015e+05 2024-05-09 03:06:22,055 INFO [main.py:798]
{rank 0/64} MD step = 229000 step time: 00:00:00.402015 Performance: 33.464 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-09 03:06:27,661 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 108.7 -5284.2 11914 -17198 -17198 5.152 6.6184 3.1044 2.9031e+05 2024-05-09 03:07:06,365 INFO [main.py:798]
{rank 0/64} MD step = 229100 step time: 00:00:00.392838 Performance: 33.466 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-09 03:07:17,108 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 109.53 -5177.9 12004 -17182 -17182 5.1555 6.6218 3.1052 2.9043e+05 2024-05-09 03:07:53,979 INFO [main.py:798]
{rank 0/64} MD step = 229200 step time: 00:00:00.360088 Performance: 33.467 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-09 03:08:04,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 229200 45840 110.1 -4987.5 12067 -17055 -17055 5.1561 6.626 3.1043 2.9056e+05 2024-05-09 03:08:43,494 INFO [main.py:798]
{rank 0/64} MD step = 229300 step time: 00:00:00.433825 Performance: 33.468 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-09 03:08:50,934 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 108.67 -5251.1 11910 -17161 -17161 5.1571 6.6294 3.1044 2.9067e+05 2024-05-09 03:09:27,521 INFO [main.py:798]
{rank 0/64} MD step = 229400 step time: 00:00:00.388883 Performance: 33.470 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-09 03:09:33,243 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 110.74 -5140.5 12138 -17278 -17278 5.157 6.6333 3.1043 2.9079e+05 2024-05-09 03:10:10,423 INFO [main.py:798]
{rank 0/64} MD step = 229500 step time: 00:00:00.376650 Performance: 33.473 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-09 03:10:15,810 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 110.65 -5288.6 12127 -17415 -17415 5.1575 6.637 3.1058 2.9091e+05 2024-05-09 03:10:54,519 INFO [main.py:798]
{rank 0/64} MD step = 229600 step time: 00:00:00.394651 Performance: 33.475 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-09 03:11:01,867 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 109.41 -5262.6 11991 -17253 -17253 5.1582 6.6398 3.1058 2.9105e+05 2024-05-09 03:11:39,923 INFO [main.py:798]
{rank 0/64} MD step = 229700 step time: 00:00:00.409745 Performance: 33.476 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-09 03:11:46,417 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 109.64 -5214.4 12016 -17231 -17231 5.1602 6.6433 3.1061 2.9116e+05 2024-05-09 03:12:23,854 INFO [main.py:798]
{rank 0/64} MD step = 229800 step time: 00:00:00.372303 Performance: 33.479 ns/day 0.717 hours/ns 1.937 steps/s 2024-05-09 03:12:27,812 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 109.54 -5260.9 12006 -17267 -17267 5.1612 6.6457 3.107 2.9131e+05 2024-05-09 03:13:06,347 INFO [main.py:798]
{rank 0/64} MD step = 229900 step time: 00:00:00.356182 Performance: 33.481 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-09 03:13:16,866 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 109.62 -5249 12015 -17264 -17264 5.1629 6.6467 3.1073 2.9145e+05 2024-05-09 03:13:53,916 INFO [main.py:798]
{rank 0/64} MD step = 230000 step time: 00:00:00.397655 Performance: 33.482 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-09 03:14:00,319 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 110.44 -5377.9 12104 -17482 -17482 5.1659 6.652 3.1078 2.9154e+05 2024-05-09 03:14:38,387 INFO [main.py:798]
{rank 0/64} MD step = 230100 step time: 00:00:00.356683 Performance: 33.484 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-09 03:14:44,243 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 110.31 -5350.1 12090 -17440 -17440 5.169 6.6565 3.1074 2.9168e+05 2024-05-09 03:15:26,060 INFO [main.py:798]
{rank 0/64} MD step = 230200 step time: 00:00:00.350190 Performance: 33.485 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-09 03:15:31,559 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 111.31 -5116.4 12199 -17316 -17316 5.17 6.6595 3.1072 2.9181e+05 2024-05-09 03:16:09,872 INFO [main.py:798]
{rank 0/64} MD step = 230300 step time: 00:00:00.382427 Performance: 33.488 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-09 03:16:16,073 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 110.02 -5243.7 12058 -17302 -17302 5.1724 6.6629 3.1073 2.9193e+05 2024-05-09 03:16:54,009 INFO [main.py:798]
{rank 0/64} MD step = 230400 step time: 00:00:00.385121 Performance: 33.490 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-09 03:16:58,742 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230400 46080 109.38 -5327.7 11988 -17316 -17316 5.1748 6.667 3.1056 2.9204e+05 2024-05-09 03:17:35,409 INFO [main.py:798]
{rank 0/64} MD step = 230500 step time: 00:00:00.358203 Performance: 33.493 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-09 03:17:42,299 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 108.51 -5443.9 11893 -17337 -17337 5.1768 6.6715 3.1063 2.9214e+05 2024-05-09 03:18:19,300 INFO [main.py:798]
{rank 0/64} MD step = 230600 step time: 00:00:00.407171 Performance: 33.495 ns/day 0.717 hours/ns 1.938 steps/s 2024-05-09 03:18:27,671 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 110 -5167.8 12057 -17224 -17224 5.1778 6.674 3.1078 2.9228e+05 2024-05-09 03:19:06,116 INFO [main.py:798]
{rank 0/64} MD step = 230700 step time: 00:00:00.385992 Performance: 33.496 ns/day 0.716 hours/ns 1.938 steps/s 2024-05-09 03:19:12,653 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 230700 46140 110.64 -5337.3 12126 -17463 -17463 5.1788 6.6768 3.1091 2.9239e+05 2024-05-09 03:19:49,682 INFO [main.py:798]
{rank 0/64} MD step = 230800 step time: 00:00:00.405790 Performance: 33.498 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-09 03:19:55,398 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 110.12 -5131.8 12069 -17201 -17201 5.18 6.6811 3.1114 2.9252e+05 2024-05-09 03:20:32,690 INFO [main.py:798]
{rank 0/64} MD step = 230900 step time: 00:00:00.367868 Performance: 33.501 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-09 03:20:38,626 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 111.65 -4909.2 12237 -17146 -17146 5.1807 6.6852 3.1116 2.9258e+05 2024-05-09 03:21:17,030 INFO [main.py:798]
{rank 0/64} MD step = 231000 step time: 00:00:00.351372 Performance: 33.503 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-09 03:21:23,769 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 111.55 -4865.4 12226 -17091 -17091 5.1827 6.6891 3.1126 2.9272e+05 2024-05-09 03:21:59,579 INFO [main.py:798]
{rank 0/64} MD step = 231100 step time: 00:00:00.349587 Performance: 33.505 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-09 03:22:03,801 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 109.6 -5100.4 12012 -17112 -17112 5.1834 6.6928 3.1113 2.9286e+05 2024-05-09 03:22:43,383 INFO [main.py:798]
{rank 0/64} MD step = 231200 step time: 00:00:00.379139 Performance: 33.508 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-09 03:22:50,082 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 109.22 -5371.2 11970 -17341 -17341 5.1865 6.6969 3.1135 2.9294e+05 2024-05-09 03:23:27,232 INFO [main.py:798]
{rank 0/64} MD step = 231300 step time: 00:00:00.379459 Performance: 33.510 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-09 03:23:33,863 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 109.57 -5192.6 12010 -17202 -17202 5.1902 6.7 3.1134 2.9308e+05 2024-05-09 03:24:14,168 INFO [main.py:798]
{rank 0/64} MD step = 231400 step time: 00:00:00.381133 Performance: 33.511 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-09 03:24:20,385 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 231400 46280 109.29 -5450.5 11978 -17429 -17429 5.1917 6.7033 3.1135 2.9315e+05 2024-05-09 03:24:58,057 INFO [main.py:798]
{rank 0/64} MD step = 231500 step time: 00:00:00.364008 Performance: 33.513 ns/day 0.716 hours/ns 1.939 steps/s 2024-05-09 03:25:03,695 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 109.62 -5093.7 12014 -17108 -17108 5.1926 6.7057 3.1133 2.9333e+05 2024-05-09 03:25:41,730 INFO [main.py:798]
{rank 0/64} MD step = 231600 step time: 00:00:00.359623 Performance: 33.515 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-09 03:25:48,563 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 111.41 -5048.1 12211 -17259 -17259 5.1972 6.7093 3.1134 2.9342e+05 2024-05-09 03:26:24,411 INFO [main.py:798]
{rank 0/64} MD step = 231700 step time: 00:00:00.326994 Performance: 33.518 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-09 03:26:32,841 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 110.08 -5015.2 12065 -17081 -17081 5.2006 6.7108 3.1155 2.9354e+05 2024-05-09 03:27:10,667 INFO [main.py:798]
{rank 0/64} MD step = 231800 step time: 00:00:00.321220 Performance: 33.519 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-09 03:27:16,424 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 109.61 -5243.8 12014 -17257 -17257 5.204 6.7157 3.1151 2.9366e+05 2024-05-09 03:27:55,413 INFO [main.py:798]
{rank 0/64} MD step = 231900 step time: 00:00:00.363350 Performance: 33.521 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-09 03:28:04,605 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 108.83 -5268.8 11928 -17197 -17197 5.2057 6.7174 3.1158 2.938e+05 2024-05-09 03:28:42,890 INFO [main.py:798]
{rank 0/64} MD step = 232000 step time: 00:00:00.376867 Performance: 33.522 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-09 03:28:49,282 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 111.66 -4873.6 12238 -17112 -17112 5.2079 6.7209 3.1175 2.9391e+05 2024-05-09 03:29:29,032 INFO [main.py:798]
{rank 0/64} MD step = 232100 step time: 00:00:00.366798 Performance: 33.524 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-09 03:29:35,841 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 109.66 -5130.7 12018 -17149 -17149 5.2114 6.7253 3.119 2.9405e+05 2024-05-09 03:30:11,888 INFO [main.py:798]
{rank 0/64} MD step = 232200 step time: 00:00:00.332864 Performance: 33.526 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-09 03:30:17,401 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 111.29 -4918.9 12197 -17116 -17116 5.2136 6.7313 3.1198 2.9414e+05 2024-05-09 03:30:55,915 INFO [main.py:798]
{rank 0/64} MD step = 232300 step time: 00:00:00.361767 Performance: 33.529 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-09 03:31:02,383 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 232300 46460 110.26 -4998.4 12085 -17084 -17084 5.2182 6.7333 3.1192 2.9426e+05 2024-05-09 03:31:40,376 INFO [main.py:798]
{rank 0/64} MD step = 232400 step time: 00:00:00.408149 Performance: 33.530 ns/day 0.716 hours/ns 1.940 steps/s 2024-05-09 03:31:46,831 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 110.03 -4941 12059 -17000 -17000 5.2224 6.7365 3.1222 2.9441e+05 2024-05-09 03:32:25,858 INFO [main.py:798]
{rank 0/64} MD step = 232500 step time: 00:00:00.420079 Performance: 33.532 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-09 03:32:32,359 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 110.9 -5058.2 12154 -17213 -17213 5.2252 6.7369 3.1236 2.945e+05 2024-05-09 03:33:12,876 INFO [main.py:798]
{rank 0/64} MD step = 232600 step time: 00:00:00.390222 Performance: 33.533 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-09 03:33:19,292 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 108.5 -5541 11892 -17433 -17433 5.2265 6.737 3.1257 2.9462e+05 2024-05-09 03:33:57,004 INFO [main.py:798]
{rank 0/64} MD step = 232700 step time: 00:00:00.386340 Performance: 33.536 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-09 03:34:03,890 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 110.23 -5144.1 12082 -17226 -17226 5.2275 6.7389 3.1278 2.9477e+05 2024-05-09 03:34:41,262 INFO [main.py:798]
{rank 0/64} MD step = 232800 step time: 00:00:00.437551 Performance: 33.538 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-09 03:34:49,173 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 110.58 -4966.8 12120 -17086 -17086 5.2297 6.742 3.1291 2.9486e+05 2024-05-09 03:35:27,154 INFO [main.py:798]
{rank 0/64} MD step = 232900 step time: 00:00:00.370252 Performance: 33.539 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-09 03:35:33,552 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 109.46 -5226.7 11997 -17223 -17223 5.2318 6.7463 3.1303 2.9497e+05 2024-05-09 03:36:10,041 INFO [main.py:798]
{rank 0/64} MD step = 233000 step time: 00:00:00.381636 Performance: 33.542 ns/day 0.716 hours/ns 1.941 steps/s 2024-05-09 03:36:16,199 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 110.9 -4989.4 12155 -17145 -17145 5.2324 6.7474 3.1299 2.9508e+05 2024-05-09 03:36:55,323 INFO [main.py:798]
{rank 0/64} MD step = 233100 step time: 00:00:00.341239 Performance: 33.543 ns/day 0.715 hours/ns 1.941 steps/s 2024-05-09 03:37:01,273 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 110.6 -5253 12122 -17375 -17375 5.2358 6.7508 3.1309 2.9519e+05 2024-05-09 03:37:39,175 INFO [main.py:798]
{rank 0/64} MD step = 233200 step time: 00:00:00.340668 Performance: 33.545 ns/day 0.715 hours/ns 1.941 steps/s 2024-05-09 03:37:44,160 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 110.49 -5180.8 12110 -17291 -17291 5.239 6.7529 3.1313 2.9532e+05 2024-05-09 03:38:23,986 INFO [main.py:798]
{rank 0/64} MD step = 233300 step time: 00:00:00.369415 Performance: 33.547 ns/day 0.715 hours/ns 1.941 steps/s 2024-05-09 03:38:29,847 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 109.62 -5351.3 12015 -17366 -17366 5.2426 6.7531 3.13 2.9546e+05 2024-05-09 03:39:06,226 INFO [main.py:798]
{rank 0/64} MD step = 233400 step time: 00:00:00.360268 Performance: 33.550 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-09 03:39:11,497 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 111.26 -5252.8 12194 -17446 -17446 5.2441 6.7567 3.1282 2.9556e+05 2024-05-09 03:39:50,493 INFO [main.py:798]
{rank 0/64} MD step = 233500 step time: 00:00:00.352357 Performance: 33.552 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-09 03:40:01,970 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 110.12 -5555.4 12069 -17624 -17624 5.2451 6.7588 3.1293 2.9567e+05 2024-05-09 03:40:39,203 INFO [main.py:798]
{rank 0/64} MD step = 233600 step time: 00:00:00.368659 Performance: 33.553 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-09 03:40:45,083 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 109.36 -5576.1 11986 -17562 -17562 5.2458 6.761 3.1298 2.9578e+05 2024-05-09 03:41:24,201 INFO [main.py:798]
{rank 0/64} MD step = 233700 step time: 00:00:00.402607 Performance: 33.554 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-09 03:41:31,468 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 109.94 -5360.4 12050 -17410 -17410 5.2463 6.7614 3.1299 2.9591e+05 2024-05-09 03:42:11,105 INFO [main.py:798]
{rank 0/64} MD step = 233800 step time: 00:00:00.394146 Performance: 33.556 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-09 03:42:17,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 233800 46760 109.84 -5382.1 12039 -17421 -17421 5.2482 6.7612 3.1306 2.9604e+05 2024-05-09 03:42:55,342 INFO [main.py:798]
{rank 0/64} MD step = 233900 step time: 00:00:00.374807 Performance: 33.558 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-09 03:43:01,325 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 108.57 -5588.9 11900 -17489 -17489 5.2505 6.7639 3.1304 2.9614e+05 2024-05-09 03:43:39,237 INFO [main.py:798]
{rank 0/64} MD step = 234000 step time: 00:00:00.387868 Performance: 33.560 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-09 03:43:45,258 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 108.38 -5621.7 11879 -17500 -17500 5.2535 6.7652 3.1306 2.9625e+05 2024-05-09 03:44:23,153 INFO [main.py:798]
{rank 0/64} MD step = 234100 step time: 00:00:00.365721 Performance: 33.562 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-09 03:44:28,393 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 110.69 -5207.5 12132 -17339 -17339 5.2526 6.7672 3.1328 2.9638e+05 2024-05-09 03:45:06,526 INFO [main.py:798]
{rank 0/64} MD step = 234200 step time: 00:00:00.392640 Performance: 33.564 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-09 03:45:14,435 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 111.4 -5302.6 12210 -17512 -17512 5.2525 6.7716 3.1329 2.9647e+05 2024-05-09 03:45:55,294 INFO [main.py:798]
{rank 0/64} MD step = 234300 step time: 00:00:00.396287 Performance: 33.565 ns/day 0.715 hours/ns 1.942 steps/s 2024-05-09 03:46:01,829 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 110.75 -5087.3 12138 -17226 -17226 5.2544 6.7738 3.133 2.9661e+05 2024-05-09 03:46:40,371 INFO [main.py:798]
{rank 0/64} MD step = 234400 step time: 00:00:00.367309 Performance: 33.567 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-09 03:46:45,434 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 109.53 -5349 12005 -17354 -17354 5.256 6.775 3.1338 2.9669e+05 2024-05-09 03:47:23,554 INFO [main.py:798]
{rank 0/64} MD step = 234500 step time: 00:00:00.376470 Performance: 33.569 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-09 03:47:34,962 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234500 46900 110.56 -5401.2 12118 -17519 -17519 5.2587 6.7778 3.1344 2.9678e+05 2024-05-09 03:48:12,327 INFO [main.py:798]
{rank 0/64} MD step = 234600 step time: 00:00:00.386128 Performance: 33.570 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-09 03:48:18,263 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 109.3 -5370.8 11980 -17350 -17350 5.2627 6.7793 3.1339 2.9693e+05 2024-05-09 03:48:54,869 INFO [main.py:798]
{rank 0/64} MD step = 234700 step time: 00:00:00.383290 Performance: 33.572 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-09 03:48:59,956 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 110.68 -5074.8 12130 -17205 -17205 5.2659 6.7808 3.1333 2.9704e+05 2024-05-09 03:49:37,779 INFO [main.py:798]
{rank 0/64} MD step = 234800 step time: 00:00:00.394238 Performance: 33.575 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-09 03:49:45,889 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 234800 46960 110.56 -5422.8 12118 -17541 -17541 5.269 6.7834 3.1319 2.9712e+05 2024-05-09 03:50:24,555 INFO [main.py:798]
{rank 0/64} MD step = 234900 step time: 00:00:00.437524 Performance: 33.576 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-09 03:50:31,863 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 108.57 -5424.4 11899 -17324 -17324 5.2706 6.7851 3.131 2.9728e+05 2024-05-09 03:51:08,606 INFO [main.py:798]
{rank 0/64} MD step = 235000 step time: 00:00:00.380213 Performance: 33.578 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-09 03:51:13,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235000 47000 111.39 -5054.9 12209 -17264 -17264 5.2699 6.7862 3.128 2.974e+05 2024-05-09 03:51:51,654 INFO [main.py:798]
{rank 0/64} MD step = 235100 step time: 00:00:00.368047 Performance: 33.580 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-09 03:51:58,589 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 110.88 -5173.4 12153 -17326 -17326 5.2696 6.7887 3.1285 2.975e+05 2024-05-09 03:52:36,214 INFO [main.py:798]
{rank 0/64} MD step = 235200 step time: 00:00:00.346265 Performance: 33.582 ns/day 0.715 hours/ns 1.943 steps/s 2024-05-09 03:52:40,509 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 109.67 -5338.5 12020 -17359 -17359 5.2726 6.7901 3.127 2.9766e+05 2024-05-09 03:53:17,470 INFO [main.py:798]
{rank 0/64} MD step = 235300 step time: 00:00:00.414233 Performance: 33.585 ns/day 0.715 hours/ns 1.944 steps/s 2024-05-09 03:53:23,448 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 108.97 -5147.4 11943 -17091 -17091 5.2729 6.7923 3.1264 2.9777e+05 2024-05-09 03:54:01,860 INFO [main.py:798]
{rank 0/64} MD step = 235400 step time: 00:00:00.394177 Performance: 33.587 ns/day 0.715 hours/ns 1.944 steps/s 2024-05-09 03:54:09,673 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 109.43 -5194.1 11994 -17188 -17188 5.2755 6.7952 3.1271 2.9783e+05 2024-05-09 03:54:48,272 INFO [main.py:798]
{rank 0/64} MD step = 235500 step time: 00:00:00.343482 Performance: 33.589 ns/day 0.715 hours/ns 1.944 steps/s 2024-05-09 03:54:53,632 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235500 47100 111.54 -5034.8 12224 -17259 -17259 5.2777 6.7965 3.1271 2.9793e+05 2024-05-09 03:55:31,483 INFO [main.py:798]
{rank 0/64} MD step = 235600 step time: 00:00:00.325640 Performance: 33.591 ns/day 0.714 hours/ns 1.944 steps/s 2024-05-09 03:55:37,672 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 109.72 -5085.7 12025 -17111 -17111 5.2792 6.8005 3.1298 2.981e+05 2024-05-09 03:56:16,209 INFO [main.py:798]
{rank 0/64} MD step = 235700 step time: 00:00:00.360443 Performance: 33.593 ns/day 0.714 hours/ns 1.944 steps/s 2024-05-09 03:56:22,437 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 109.75 -5179.3 12029 -17208 -17208 5.2829 6.8044 3.1308 2.9819e+05 2024-05-09 03:57:00,103 INFO [main.py:798]
{rank 0/64} MD step = 235800 step time: 00:00:00.374117 Performance: 33.595 ns/day 0.714 hours/ns 1.944 steps/s 2024-05-09 03:57:06,456 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 235800 47160 108.88 -5291.9 11933 -17225 -17225 5.2831 6.8078 3.1323 2.9833e+05 2024-05-09 03:57:42,241 INFO [main.py:798]
{rank 0/64} MD step = 235900 step time: 00:00:00.367927 Performance: 33.597 ns/day 0.714 hours/ns 1.944 steps/s 2024-05-09 03:57:46,726 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 110.39 -5172.7 12099 -17272 -17272 5.2858 6.8118 3.1335 2.9844e+05 2024-05-09 03:58:30,159 INFO [main.py:798]
{rank 0/64} MD step = 236000 step time: 00:00:00.354905 Performance: 33.598 ns/day 0.714 hours/ns 1.944 steps/s 2024-05-09 03:58:35,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236000 47200 109.55 -5248.3 12007 -17256 -17256 5.286 6.8153 3.1347 2.9858e+05 2024-05-09 03:59:14,445 INFO [main.py:798]
{rank 0/64} MD step = 236100 step time: 00:00:00.325896 Performance: 33.600 ns/day 0.714 hours/ns 1.944 steps/s 2024-05-09 03:59:21,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 236100 47220 110.63 -4761.2 12125 -16886 -16886 5.2863 6.8187 3.1371 2.9875e+05 2024-05-09 03:59:58,968 INFO [main.py:798]
{rank 0/64} MD step = 236200 step time: 00:00:00.343680 Performance: 33.602 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-09 04:00:06,039 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 110.83 -4801.2 12147 -16948 -16948 5.2882 6.8229 3.1383 2.9886e+05 2024-05-09 04:00:43,966 INFO [main.py:798]
{rank 0/64} MD step = 236300 step time: 00:00:00.379236 Performance: 33.604 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-09 04:00:49,798 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 108.65 -4828.5 11908 -16737 -16737 5.2887 6.8269 3.1382 2.9898e+05 2024-05-09 04:01:27,690 INFO [main.py:798]
{rank 0/64} MD step = 236400 step time: 00:00:00.368834 Performance: 33.606 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-09 04:01:33,518 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 110.2 -5045.2 12078 -17123 -17123 5.2896 6.829 3.1397 2.9907e+05 2024-05-09 04:02:11,435 INFO [main.py:798]
{rank 0/64} MD step = 236500 step time: 00:00:00.408488 Performance: 33.608 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-09 04:02:15,960 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 109.09 -5131.7 11957 -17088 -17088 5.289 6.8337 3.1418 2.9923e+05 2024-05-09 04:02:57,335 INFO [main.py:798]
{rank 0/64} MD step = 236600 step time: 00:00:00.409653 Performance: 33.610 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-09 04:03:04,498 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 109.85 -5058.2 12040 -17098 -17098 5.2921 6.8359 3.1427 2.9935e+05 2024-05-09 04:03:41,178 INFO [main.py:798]
{rank 0/64} MD step = 236700 step time: 00:00:00.367838 Performance: 33.612 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-09 04:03:46,966 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 109.51 -4924 12003 -16927 -16927 5.2943 6.8383 3.1427 2.995e+05 2024-05-09 04:04:25,612 INFO [main.py:798]
{rank 0/64} MD step = 236800 step time: 00:00:00.361330 Performance: 33.614 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-09 04:04:31,125 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 111.02 -4923.2 12168 -17091 -17091 5.2957 6.8417 3.1433 2.9961e+05 2024-05-09 04:05:09,598 INFO [main.py:798]
{rank 0/64} MD step = 236900 step time: 00:00:00.366205 Performance: 33.616 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-09 04:05:15,128 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 109.7 -4913.9 12023 -16937 -16937 5.2989 6.8449 3.1416 2.9974e+05 2024-05-09 04:05:53,016 INFO [main.py:798]
{rank 0/64} MD step = 237000 step time: 00:00:00.369987 Performance: 33.618 ns/day 0.714 hours/ns 1.945 steps/s 2024-05-09 04:05:59,000 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 110.22 -5112.7 12080 -17192 -17192 5.2993 6.8509 3.1422 2.9979e+05 2024-05-09 04:06:36,416 INFO [main.py:798]
{rank 0/64} MD step = 237100 step time: 00:00:00.375173 Performance: 33.620 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-09 04:06:43,295 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 109.72 -5140.1 12025 -17165 -17165 5.3005 6.8519 3.1434 2.9993e+05 2024-05-09 04:07:25,791 INFO [main.py:798]
{rank 0/64} MD step = 237200 step time: 00:00:00.369990 Performance: 33.621 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-09 04:07:31,587 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 111.28 -4962.1 12197 -17159 -17159 5.3039 6.857 3.1435 3.0006e+05 2024-05-09 04:08:07,299 INFO [main.py:798]
{rank 0/64} MD step = 237300 step time: 00:00:00.373037 Performance: 33.624 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-09 04:08:16,268 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 110.25 -5086.2 12084 -17170 -17170 5.3065 6.8602 3.1435 3.002e+05 2024-05-09 04:08:57,286 INFO [main.py:798]
{rank 0/64} MD step = 237400 step time: 00:00:00.358301 Performance: 33.624 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-09 04:09:03,388 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 110.41 -5274.1 12101 -17375 -17375 5.3079 6.8653 3.1451 3.0025e+05 2024-05-09 04:09:41,612 INFO [main.py:798]
{rank 0/64} MD step = 237500 step time: 00:00:00.328714 Performance: 33.626 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-09 04:09:47,441 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 110.35 -5048.2 12095 -17143 -17143 5.3096 6.8685 3.146 3.004e+05 2024-05-09 04:10:26,237 INFO [main.py:798]
{rank 0/64} MD step = 237600 step time: 00:00:00.357045 Performance: 33.628 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-09 04:10:32,046 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 110.82 -5041.5 12146 -17187 -17187 5.3121 6.8733 3.1472 3.0051e+05 2024-05-09 04:11:10,029 INFO [main.py:798]
{rank 0/64} MD step = 237700 step time: 00:00:00.396988 Performance: 33.630 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-09 04:11:16,315 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 108.71 -5357.9 11915 -17272 -17272 5.3162 6.8773 3.1481 3.0066e+05 2024-05-09 04:11:52,334 INFO [main.py:798]
{rank 0/64} MD step = 237800 step time: 00:00:00.363668 Performance: 33.632 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-09 04:11:58,676 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 110.48 -5216 12108 -17324 -17324 5.3201 6.8811 3.1487 3.0079e+05 2024-05-09 04:12:38,455 INFO [main.py:798]
{rank 0/64} MD step = 237900 step time: 00:00:00.400918 Performance: 33.634 ns/day 0.714 hours/ns 1.946 steps/s 2024-05-09 04:12:43,648 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 110.95 -5078.8 12160 -17239 -17239 5.3239 6.8855 3.1485 3.009e+05 2024-05-09 04:13:21,813 INFO [main.py:798]
{rank 0/64} MD step = 238000 step time: 00:00:00.401027 Performance: 33.636 ns/day 0.714 hours/ns 1.947 steps/s 2024-05-09 04:13:27,807 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 238000 47600 111.51 -5244.6 12222 -17466 -17466 5.3264 6.8878 3.1459 3.01e+05 2024-05-09 04:14:05,934 INFO [main.py:798]
{rank 0/64} MD step = 238100 step time: 00:00:00.379902 Performance: 33.638 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-09 04:14:12,922 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 109.97 -5272.3 12053 -17325 -17325 5.3306 6.8918 3.1459 3.0111e+05 2024-05-09 04:14:52,248 INFO [main.py:798]
{rank 0/64} MD step = 238200 step time: 00:00:00.394082 Performance: 33.639 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-09 04:14:58,545 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 110.73 -5163.1 12137 -17300 -17300 5.3345 6.8963 3.1452 3.0125e+05 2024-05-09 04:15:35,431 INFO [main.py:798]
{rank 0/64} MD step = 238300 step time: 00:00:00.435617 Performance: 33.642 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-09 04:15:41,739 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 111.44 -5336.5 12214 -17551 -17551 5.3347 6.9007 3.1469 3.013e+05 2024-05-09 04:16:18,543 INFO [main.py:798]
{rank 0/64} MD step = 238400 step time: 00:00:00.352518 Performance: 33.644 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-09 04:16:24,348 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 110.52 -5292.7 12113 -17405 -17405 5.3381 6.905 3.1465 3.0146e+05 2024-05-09 04:17:01,766 INFO [main.py:798]
{rank 0/64} MD step = 238500 step time: 00:00:00.364400 Performance: 33.646 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-09 04:17:08,412 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 110.49 -5103.6 12110 -17213 -17213 5.3425 6.9086 3.147 3.0159e+05 2024-05-09 04:17:48,226 INFO [main.py:798]
{rank 0/64} MD step = 238600 step time: 00:00:00.375475 Performance: 33.647 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-09 04:17:53,842 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 111.23 -4940.8 12191 -17131 -17131 5.3463 6.9124 3.1464 3.017e+05 2024-05-09 04:18:32,488 INFO [main.py:798]
{rank 0/64} MD step = 238700 step time: 00:00:00.379339 Performance: 33.649 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-09 04:18:38,350 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 109.35 -5438.8 11985 -17424 -17424 5.3505 6.914 3.1479 3.018e+05 2024-05-09 04:19:16,404 INFO [main.py:798]
{rank 0/64} MD step = 238800 step time: 00:00:00.398587 Performance: 33.651 ns/day 0.713 hours/ns 1.947 steps/s 2024-05-09 04:19:22,283 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 108.82 -5505 11926 -17431 -17431 5.3539 6.9196 3.1492 3.0193e+05 2024-05-09 04:20:00,069 INFO [main.py:798]
{rank 0/64} MD step = 238900 step time: 00:00:00.393265 Performance: 33.654 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-09 04:20:06,511 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 108.88 -5461.6 11934 -17395 -17395 5.3552 6.9234 3.1486 3.0204e+05 2024-05-09 04:20:43,709 INFO [main.py:798]
{rank 0/64} MD step = 239000 step time: 00:00:00.423941 Performance: 33.656 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-09 04:20:51,737 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239000 47800 109.5 -5276.3 12001 -17277 -17277 5.3601 6.927 3.1499 3.0218e+05 2024-05-09 04:21:28,256 INFO [main.py:798]
{rank 0/64} MD step = 239100 step time: 00:00:00.383513 Performance: 33.658 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-09 04:21:35,056 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239100 47820 110.55 -5307 12116 -17423 -17423 5.3622 6.9292 3.1497 3.0228e+05 2024-05-09 04:22:13,298 INFO [main.py:798]
{rank 0/64} MD step = 239200 step time: 00:00:00.377073 Performance: 33.659 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-09 04:22:19,578 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 111.61 -5033.5 12233 -17267 -17267 5.3656 6.9338 3.152 3.0241e+05 2024-05-09 04:22:57,017 INFO [main.py:798]
{rank 0/64} MD step = 239300 step time: 00:00:00.357870 Performance: 33.661 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-09 04:23:02,740 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 110.85 -5225.7 12149 -17375 -17375 5.3672 6.9384 3.1529 3.0252e+05 2024-05-09 04:23:40,353 INFO [main.py:798]
{rank 0/64} MD step = 239400 step time: 00:00:00.380351 Performance: 33.664 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-09 04:23:45,700 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 110.23 -5219.1 12082 -17301 -17301 5.3696 6.9421 3.1537 3.0263e+05 2024-05-09 04:24:22,869 INFO [main.py:798]
{rank 0/64} MD step = 239500 step time: 00:00:00.395625 Performance: 33.666 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-09 04:24:27,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 239500 47900 110.87 -5230.6 12151 -17382 -17382 5.3714 6.946 3.1545 3.0272e+05 2024-05-09 04:25:08,737 INFO [main.py:798]
{rank 0/64} MD step = 239600 step time: 00:00:00.417189 Performance: 33.667 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-09 04:25:15,496 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 110.63 -5194.4 12125 -17320 -17320 5.375 6.9499 3.1546 3.0285e+05 2024-05-09 04:25:53,272 INFO [main.py:798]
{rank 0/64} MD step = 239700 step time: 00:00:00.381051 Performance: 33.669 ns/day 0.713 hours/ns 1.948 steps/s 2024-05-09 04:25:58,759 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 110.85 -5059.2 12150 -17209 -17209 5.3789 6.9521 3.1533 3.0292e+05 2024-05-09 04:26:36,832 INFO [main.py:798]
{rank 0/64} MD step = 239800 step time: 00:00:00.390039 Performance: 33.671 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-09 04:26:42,581 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 110.76 -4909.2 12139 -17048 -17048 5.3809 6.9571 3.1555 3.0305e+05 2024-05-09 04:27:19,226 INFO [main.py:798]
{rank 0/64} MD step = 239900 step time: 00:00:00.368555 Performance: 33.674 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-09 04:27:24,621 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 111.79 -4868.8 12253 -17122 -17122 5.3841 6.9612 3.1587 3.0319e+05 2024-05-09 04:28:03,700 INFO [main.py:798]
{rank 0/64} MD step = 240000 step time: 00:00:00.359024 Performance: 33.676 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-09 04:28:09,085 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 110.44 -5128.9 12104 -17233 -17233 5.3867 6.9654 3.158 3.0327e+05 2024-05-09 04:28:45,189 INFO [main.py:798]
{rank 0/64} MD step = 240100 step time: 00:00:00.346687 Performance: 33.678 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-09 04:28:52,363 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 111.81 -4833.4 12255 -17088 -17088 5.3905 6.9688 3.1591 3.0341e+05 2024-05-09 04:29:30,257 INFO [main.py:798]
{rank 0/64} MD step = 240200 step time: 00:00:00.380784 Performance: 33.680 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-09 04:29:39,408 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 110.8 -5139.3 12144 -17283 -17283 5.3922 6.974 3.1606 3.0352e+05 2024-05-09 04:30:20,618 INFO [main.py:798]
{rank 0/64} MD step = 240300 step time: 00:00:00.382780 Performance: 33.680 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-09 04:30:27,306 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 110.33 -5182.3 12092 -17274 -17274 5.3936 6.9791 3.1627 3.0363e+05 2024-05-09 04:31:04,291 INFO [main.py:798]
{rank 0/64} MD step = 240400 step time: 00:00:00.363779 Performance: 33.682 ns/day 0.713 hours/ns 1.949 steps/s 2024-05-09 04:31:10,890 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240400 48080 111.11 -4931.7 12178 -17110 -17110 5.3977 6.9829 3.1624 3.0379e+05 2024-05-09 04:31:48,484 INFO [main.py:798]
{rank 0/64} MD step = 240500 step time: 00:00:00.404364 Performance: 33.684 ns/day 0.712 hours/ns 1.949 steps/s 2024-05-09 04:31:54,532 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 110.19 -5298.9 12077 -17376 -17376 5.4016 6.9875 3.1656 3.0389e+05 2024-05-09 04:32:31,119 INFO [main.py:798]
{rank 0/64} MD step = 240600 step time: 00:00:00.399842 Performance: 33.687 ns/day 0.712 hours/ns 1.949 steps/s 2024-05-09 04:32:36,878 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 111.43 -5208.8 12213 -17422 -17422 5.4042 6.9909 3.1656 3.0402e+05 2024-05-09 04:33:14,303 INFO [main.py:798]
{rank 0/64} MD step = 240700 step time: 00:00:00.406185 Performance: 33.689 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-09 04:33:21,296 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240700 48140 111.49 -5534.6 12219 -17754 -17754 5.4073 6.9957 3.1648 3.041e+05 2024-05-09 04:33:58,081 INFO [main.py:798]
{rank 0/64} MD step = 240800 step time: 00:00:00.385784 Performance: 33.691 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-09 04:34:03,317 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240800 48160 110.79 -5253.5 12142 -17396 -17396 5.4088 6.999 3.1649 3.0423e+05 2024-05-09 04:34:42,784 INFO [main.py:798]
{rank 0/64} MD step = 240900 step time: 00:00:00.372116 Performance: 33.693 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-09 04:34:49,362 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 240900 48180 110.1 -5495 12068 -17563 -17563 5.4116 7.0024 3.1649 3.0434e+05 2024-05-09 04:35:28,384 INFO [main.py:798]
{rank 0/64} MD step = 241000 step time: 00:00:00.469220 Performance: 33.694 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-09 04:35:34,987 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 109.93 -5463.1 12049 -17512 -17512 5.4146 7.0066 3.1666 3.0447e+05 2024-05-09 04:36:13,396 INFO [main.py:798]
{rank 0/64} MD step = 241100 step time: 00:00:00.384986 Performance: 33.696 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-09 04:36:19,565 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 112.46 -5041.6 12325 -17367 -17367 5.4182 7.0118 3.1683 3.0458e+05 2024-05-09 04:36:55,228 INFO [main.py:798]
{rank 0/64} MD step = 241200 step time: 00:00:00.361739 Performance: 33.699 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-09 04:37:02,993 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 109.48 -5571.4 12000 -17571 -17571 5.4223 7.0152 3.1689 3.0469e+05 2024-05-09 04:37:39,311 INFO [main.py:798]
{rank 0/64} MD step = 241300 step time: 00:00:00.375308 Performance: 33.701 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-09 04:37:43,407 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 109.47 -5548.8 11998 -17547 -17547 5.4265 7.0201 3.1702 3.0482e+05 2024-05-09 04:38:26,430 INFO [main.py:798]
{rank 0/64} MD step = 241400 step time: 00:00:00.405114 Performance: 33.702 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-09 04:38:32,166 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 241400 48280 111.35 -5311.2 12204 -17515 -17515 5.4301 7.0243 3.17 3.0493e+05 2024-05-09 04:39:09,823 INFO [main.py:798]
{rank 0/64} MD step = 241500 step time: 00:00:00.391566 Performance: 33.704 ns/day 0.712 hours/ns 1.950 steps/s 2024-05-09 04:39:15,737 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 109.67 -5645.4 12020 -17665 -17665 5.4328 7.028 3.1681 3.0501e+05 2024-05-09 04:39:55,269 INFO [main.py:798]
{rank 0/64} MD step = 241600 step time: 00:00:00.393069 Performance: 33.705 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-09 04:40:01,235 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 109.17 -5707 11965 -17672 -17672 5.4369 7.0316 3.1683 3.0512e+05 2024-05-09 04:40:40,242 INFO [main.py:798]
{rank 0/64} MD step = 241700 step time: 00:00:00.400453 Performance: 33.707 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-09 04:40:44,796 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 109.58 -5803.1 12010 -17813 -17813 5.4389 7.0358 3.1671 3.0527e+05 2024-05-09 04:41:22,496 INFO [main.py:798]
{rank 0/64} MD step = 241800 step time: 00:00:00.367682 Performance: 33.710 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-09 04:41:29,156 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 109.94 -5574.8 12050 -17625 -17625 5.4391 7.0397 3.1657 3.0539e+05 2024-05-09 04:42:05,600 INFO [main.py:798]
{rank 0/64} MD step = 241900 step time: 00:00:00.397645 Performance: 33.712 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-09 04:42:11,965 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 109.34 -5529.8 11984 -17514 -17514 5.4412 7.0437 3.1673 3.0554e+05 2024-05-09 04:42:49,201 INFO [main.py:798]
{rank 0/64} MD step = 242000 step time: 00:00:00.393678 Performance: 33.714 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-09 04:42:54,329 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 109.24 -5354.9 11973 -17328 -17328 5.4426 7.0457 3.1684 3.0571e+05 2024-05-09 04:43:32,317 INFO [main.py:798]
{rank 0/64} MD step = 242100 step time: 00:00:00.366664 Performance: 33.716 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-09 04:43:38,620 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 110.8 -5478.5 12143 -17622 -17622 5.4446 7.0501 3.1672 3.0578e+05 2024-05-09 04:44:16,182 INFO [main.py:798]
{rank 0/64} MD step = 242200 step time: 00:00:00.365922 Performance: 33.718 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-09 04:44:22,111 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 110.71 -5483.6 12134 -17618 -17618 5.446 7.0532 3.1672 3.059e+05 2024-05-09 04:45:02,261 INFO [main.py:798]
{rank 0/64} MD step = 242300 step time: 00:00:00.397564 Performance: 33.720 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-09 04:45:09,711 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 109.45 -5856.9 11995 -17852 -17852 5.4503 7.0578 3.168 3.0601e+05 2024-05-09 04:45:47,056 INFO [main.py:798]
{rank 0/64} MD step = 242400 step time: 00:00:00.361599 Performance: 33.721 ns/day 0.712 hours/ns 1.951 steps/s 2024-05-09 04:45:54,309 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 110.15 -5757.8 12073 -17831 -17831 5.4533 7.0606 3.1687 3.0613e+05 2024-05-09 04:46:31,990 INFO [main.py:798]
{rank 0/64} MD step = 242500 step time: 00:00:00.395859 Performance: 33.723 ns/day 0.712 hours/ns 1.952 steps/s 2024-05-09 04:46:38,064 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 110.04 -5664.9 12061 -17726 -17726 5.4566 7.066 3.1707 3.0629e+05 2024-05-09 04:47:15,530 INFO [main.py:798]
{rank 0/64} MD step = 242600 step time: 00:00:00.362636 Performance: 33.725 ns/day 0.712 hours/ns 1.952 steps/s 2024-05-09 04:47:19,560 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 109.65 -5885.8 12018 -17904 -17904 5.4592 7.0709 3.1723 3.0642e+05 2024-05-09 04:47:58,914 INFO [main.py:798]
{rank 0/64} MD step = 242700 step time: 00:00:00.392475 Performance: 33.727 ns/day 0.712 hours/ns 1.952 steps/s 2024-05-09 04:48:05,794 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242700 48540 108.58 -5993.6 11900 -17894 -17894 5.4614 7.0743 3.1712 3.0653e+05 2024-05-09 04:48:43,418 INFO [main.py:798]
{rank 0/64} MD step = 242800 step time: 00:00:00.391973 Performance: 33.729 ns/day 0.712 hours/ns 1.952 steps/s 2024-05-09 04:48:49,404 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 110.18 -5770.2 12076 -17846 -17846 5.4656 7.0802 3.1707 3.0665e+05 2024-05-09 04:49:33,770 INFO [main.py:798]
{rank 0/64} MD step = 242900 step time: 00:00:00.385030 Performance: 33.729 ns/day 0.712 hours/ns 1.952 steps/s 2024-05-09 04:49:39,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 242900 48580 111.47 -5626.3 12218 -17844 -17844 5.4691 7.085 3.1696 3.0678e+05 2024-05-09 04:50:16,479 INFO [main.py:798]
{rank 0/64} MD step = 243000 step time: 00:00:00.388812 Performance: 33.732 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-09 04:50:22,982 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 109.92 -5847.4 12047 -17895 -17895 5.471 7.0875 3.1685 3.0691e+05 2024-05-09 04:51:00,447 INFO [main.py:798]
{rank 0/64} MD step = 243100 step time: 00:00:00.386745 Performance: 33.734 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-09 04:51:06,072 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 108.66 -5880.5 11909 -17789 -17789 5.4748 7.0911 3.1691 3.0707e+05 2024-05-09 04:51:43,573 INFO [main.py:798]
{rank 0/64} MD step = 243200 step time: 00:00:00.356572 Performance: 33.736 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-09 04:51:48,582 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 109.54 -5860.2 12006 -17866 -17866 5.4765 7.0944 3.1701 3.0716e+05 2024-05-09 04:52:27,397 INFO [main.py:798]
{rank 0/64} MD step = 243300 step time: 00:00:00.325400 Performance: 33.738 ns/day 0.711 hours/ns 1.952 steps/s 2024-05-09 04:52:34,729 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 109.65 -5727.8 12018 -17745 -17745 5.477 7.0979 3.1702 3.0729e+05 2024-05-09 04:53:12,947 INFO [main.py:798]
{rank 0/64} MD step = 243400 step time: 00:00:00.359764 Performance: 33.739 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-09 04:53:18,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 243400 48680 110.69 -5673.5 12132 -17805 -17805 5.4794 7.1011 3.1699 3.0741e+05 2024-05-09 04:53:57,173 INFO [main.py:798]
{rank 0/64} MD step = 243500 step time: 00:00:00.414099 Performance: 33.741 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-09 04:54:04,857 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 110.72 -5662.9 12135 -17798 -17798 5.4848 7.1049 3.1705 3.0758e+05 2024-05-09 04:54:42,823 INFO [main.py:798]
{rank 0/64} MD step = 243600 step time: 00:00:00.369288 Performance: 33.743 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-09 04:54:48,969 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 110.56 -5767.9 12117 -17885 -17885 5.4879 7.1076 3.1702 3.0772e+05 2024-05-09 04:55:26,673 INFO [main.py:798]
{rank 0/64} MD step = 243700 step time: 00:00:00.368136 Performance: 33.745 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-09 04:55:32,914 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 110.84 -5439.9 12149 -17588 -17588 5.4892 7.1132 3.1705 3.0789e+05 2024-05-09 04:56:10,843 INFO [main.py:798]
{rank 0/64} MD step = 243800 step time: 00:00:00.355548 Performance: 33.747 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-09 04:56:15,888 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 110.7 -5609.3 12133 -17742 -17742 5.4918 7.1168 3.1701 3.08e+05 2024-05-09 04:56:54,908 INFO [main.py:798]
{rank 0/64} MD step = 243900 step time: 00:00:00.381749 Performance: 33.749 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-09 04:57:00,420 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 109.46 -5539.4 11997 -17536 -17536 5.4939 7.1223 3.1699 3.0814e+05 2024-05-09 04:57:39,016 INFO [main.py:798]
{rank 0/64} MD step = 244000 step time: 00:00:00.377189 Performance: 33.750 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-09 04:57:44,895 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 111.53 -5426.1 12224 -17650 -17650 5.4978 7.1272 3.1696 3.0827e+05 2024-05-09 04:58:22,502 INFO [main.py:798]
{rank 0/64} MD step = 244100 step time: 00:00:00.401806 Performance: 33.753 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-09 04:58:27,244 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 109.46 -5751.4 11997 -17748 -17748 5.5005 7.1326 3.17 3.0838e+05 2024-05-09 04:59:08,056 INFO [main.py:798]
{rank 0/64} MD step = 244200 step time: 00:00:00.372386 Performance: 33.754 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-09 04:59:14,493 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 110.21 -5625.7 12079 -17704 -17704 5.5044 7.1348 3.1715 3.085e+05 2024-05-09 04:59:51,908 INFO [main.py:798]
{rank 0/64} MD step = 244300 step time: 00:00:00.369557 Performance: 33.756 ns/day 0.711 hours/ns 1.953 steps/s 2024-05-09 04:59:57,170 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 109.73 -5683.4 12027 -17710 -17710 5.5074 7.1392 3.1692 3.0862e+05 2024-05-09 05:00:35,748 INFO [main.py:798]
{rank 0/64} MD step = 244400 step time: 00:00:00.360346 Performance: 33.758 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-09 05:00:44,768 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 109.22 -5668.1 11970 -17638 -17638 5.5096 7.144 3.1706 3.0877e+05 2024-05-09 05:01:22,307 INFO [main.py:798]
{rank 0/64} MD step = 244500 step time: 00:00:00.386230 Performance: 33.759 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-09 05:01:29,479 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 244500 48900 109.57 -5574.5 12009 -17584 -17584 5.5139 7.1489 3.1707 3.0886e+05 2024-05-09 05:02:07,193 INFO [main.py:798]
{rank 0/64} MD step = 244600 step time: 00:00:00.402463 Performance: 33.761 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-09 05:02:12,463 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 110.27 -5405.8 12086 -17492 -17492 5.5165 7.1527 3.1714 3.0901e+05 2024-05-09 05:02:49,136 INFO [main.py:798]
{rank 0/64} MD step = 244700 step time: 00:00:00.385508 Performance: 33.763 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-09 05:02:55,614 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 111.4 -5342.4 12209 -17552 -17552 5.521 7.1569 3.1716 3.091e+05 2024-05-09 05:03:32,679 INFO [main.py:798]
{rank 0/64} MD step = 244800 step time: 00:00:00.388919 Performance: 33.766 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-09 05:03:38,993 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 110.45 -5403.8 12105 -17509 -17509 5.5235 7.1619 3.1698 3.0922e+05 2024-05-09 05:04:16,657 INFO [main.py:798]
{rank 0/64} MD step = 244900 step time: 00:00:00.360332 Performance: 33.767 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-09 05:04:21,320 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 110.39 -5418.6 12099 -17517 -17517 5.5282 7.1656 3.1721 3.0933e+05 2024-05-09 05:05:01,105 INFO [main.py:798]
{rank 0/64} MD step = 245000 step time: 00:00:00.380636 Performance: 33.769 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-09 05:05:07,350 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 109.65 -5545.1 12017 -17562 -17562 5.5306 7.171 3.1711 3.0946e+05 2024-05-09 05:05:44,359 INFO [main.py:798]
{rank 0/64} MD step = 245100 step time: 00:00:00.384867 Performance: 33.771 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-09 05:05:50,645 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 112.02 -5192.6 12278 -17470 -17470 5.5331 7.176 3.1716 3.096e+05 2024-05-09 05:06:27,986 INFO [main.py:798]
{rank 0/64} MD step = 245200 step time: 00:00:00.370426 Performance: 33.773 ns/day 0.711 hours/ns 1.954 steps/s 2024-05-09 05:06:33,059 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 110.85 -5401.6 12149 -17551 -17551 5.5369 7.1791 3.1708 3.0973e+05 2024-05-09 05:07:11,665 INFO [main.py:798]
{rank 0/64} MD step = 245300 step time: 00:00:00.382948 Performance: 33.775 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-09 05:07:20,429 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 108.95 -5665.2 11941 -17607 -17607 5.5399 7.1837 3.173 3.0983e+05 2024-05-09 05:07:58,704 INFO [main.py:798]
{rank 0/64} MD step = 245400 step time: 00:00:00.390608 Performance: 33.777 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-09 05:08:04,883 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 108.93 -5569.1 11939 -17508 -17508 5.5436 7.1856 3.1737 3.0999e+05 2024-05-09 05:08:41,963 INFO [main.py:798]
{rank 0/64} MD step = 245500 step time: 00:00:00.381295 Performance: 33.779 ns/day 0.711 hours/ns 1.955 steps/s 2024-05-09 05:08:48,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245500 49100 111.28 -5379.5 12196 -17576 -17576 5.5471 7.1887 3.1733 3.1008e+05 2024-05-09 05:09:25,830 INFO [main.py:798]
{rank 0/64} MD step = 245600 step time: 00:00:00.432290 Performance: 33.781 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-09 05:09:32,227 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 108.76 -5597.7 11920 -17518 -17518 5.549 7.1937 3.1722 3.1023e+05 2024-05-09 05:10:11,286 INFO [main.py:798]
{rank 0/64} MD step = 245700 step time: 00:00:00.354126 Performance: 33.782 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-09 05:10:33,724 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 110.74 -5441.5 12137 -17579 -17579 5.5543 7.1982 3.1727 3.1037e+05 2024-05-09 05:11:11,001 INFO [main.py:798]
{rank 0/64} MD step = 245800 step time: 00:00:00.384900 Performance: 33.780 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-09 05:11:16,294 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 245800 49160 110.03 -5288.8 12059 -17348 -17348 5.5553 7.2031 3.1723 3.1055e+05 2024-05-09 05:11:53,196 INFO [main.py:798]
{rank 0/64} MD step = 245900 step time: 00:00:00.397684 Performance: 33.782 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-09 05:12:01,253 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 111.4 -5272.1 12209 -17482 -17482 5.5577 7.2064 3.1734 3.1066e+05 2024-05-09 05:12:36,389 INFO [main.py:798]
{rank 0/64} MD step = 246000 step time: 00:00:00.437246 Performance: 33.784 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-09 05:12:50,493 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 109.36 -5455 11986 -17441 -17441 5.5612 7.2113 3.1734 3.1076e+05 2024-05-09 05:13:25,380 INFO [main.py:798]
{rank 0/64} MD step = 246100 step time: 00:00:00.395020 Performance: 33.785 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-09 05:13:31,580 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 110.25 -5585.3 12083 -17668 -17668 5.5646 7.2153 3.1753 3.1084e+05 2024-05-09 05:14:08,000 INFO [main.py:798]
{rank 0/64} MD step = 246200 step time: 00:00:00.376247 Performance: 33.787 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-09 05:14:12,500 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 110.24 -5558.2 12082 -17641 -17641 5.5685 7.2175 3.1764 3.11e+05 2024-05-09 05:14:54,003 INFO [main.py:798]
{rank 0/64} MD step = 246300 step time: 00:00:00.367458 Performance: 33.789 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-09 05:15:00,675 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 109.4 -5545.7 11990 -17536 -17536 5.5721 7.222 3.1792 3.1108e+05 2024-05-09 05:15:37,932 INFO [main.py:798]
{rank 0/64} MD step = 246400 step time: 00:00:00.369180 Performance: 33.791 ns/day 0.710 hours/ns 1.955 steps/s 2024-05-09 05:15:43,164 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 109.81 -5670.9 12035 -17706 -17706 5.5758 7.227 3.1816 3.112e+05 2024-05-09 05:16:21,368 INFO [main.py:798]
{rank 0/64} MD step = 246500 step time: 00:00:00.379406 Performance: 33.793 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-09 05:16:28,372 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 109.22 -5791.2 11971 -17762 -17762 5.5791 7.2312 3.1799 3.1134e+05 2024-05-09 05:17:05,181 INFO [main.py:798]
{rank 0/64} MD step = 246600 step time: 00:00:00.340211 Performance: 33.795 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-09 05:17:13,296 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 110.94 -5432.9 12159 -17592 -17592 5.5835 7.2329 3.1811 3.1147e+05 2024-05-09 05:17:50,806 INFO [main.py:798]
{rank 0/64} MD step = 246700 step time: 00:00:00.339815 Performance: 33.796 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-09 05:17:58,287 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 110.79 -5465.2 12143 -17608 -17608 5.588 7.234 3.1823 3.1165e+05 2024-05-09 05:18:36,822 INFO [main.py:798]
{rank 0/64} MD step = 246800 step time: 00:00:00.368117 Performance: 33.797 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-09 05:18:42,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246800 49360 110.93 -5493.6 12158 -17652 -17652 5.5923 7.2366 3.1813 3.1176e+05 2024-05-09 05:19:20,619 INFO [main.py:798]
{rank 0/64} MD step = 246900 step time: 00:00:00.384837 Performance: 33.799 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-09 05:19:26,702 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 246900 49380 110.13 -5457.2 12070 -17528 -17528 5.5978 7.2408 3.1816 3.1193e+05 2024-05-09 05:20:05,723 INFO [main.py:798]
{rank 0/64} MD step = 247000 step time: 00:00:00.392078 Performance: 33.801 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-09 05:20:11,306 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 109 -5517.9 11946 -17464 -17464 5.6032 7.2458 3.1828 3.12e+05 2024-05-09 05:20:49,799 INFO [main.py:798]
{rank 0/64} MD step = 247100 step time: 00:00:00.398107 Performance: 33.803 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-09 05:20:55,362 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 110.34 -5413.2 12093 -17506 -17506 5.608 7.2496 3.1812 3.1217e+05 2024-05-09 05:21:33,298 INFO [main.py:798]
{rank 0/64} MD step = 247200 step time: 00:00:00.386505 Performance: 33.805 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-09 05:21:38,950 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 109.54 -5569.8 12006 -17576 -17576 5.6097 7.2544 3.1817 3.1228e+05 2024-05-09 05:22:16,582 INFO [main.py:798]
{rank 0/64} MD step = 247300 step time: 00:00:00.395553 Performance: 33.807 ns/day 0.710 hours/ns 1.956 steps/s 2024-05-09 05:22:20,986 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 111.68 -5223.2 12240 -17463 -17463 5.6123 7.2564 3.1814 3.1239e+05 2024-05-09 05:22:59,999 INFO [main.py:798]
{rank 0/64} MD step = 247400 step time: 00:00:00.386278 Performance: 33.809 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-09 05:23:05,988 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247400 49480 108.83 -5706.7 11928 -17634 -17634 5.6169 7.2605 3.1827 3.1252e+05 2024-05-09 05:23:45,851 INFO [main.py:798]
{rank 0/64} MD step = 247500 step time: 00:00:00.429435 Performance: 33.811 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-09 05:23:56,265 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 109.84 -5416.9 12039 -17455 -17455 5.621 7.264 3.1827 3.1264e+05 2024-05-09 05:24:33,602 INFO [main.py:798]
{rank 0/64} MD step = 247600 step time: 00:00:00.395849 Performance: 33.811 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-09 05:24:40,412 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 109.74 -5686.4 12028 -17714 -17714 5.6254 7.2684 3.1817 3.1275e+05 2024-05-09 05:25:17,609 INFO [main.py:798]
{rank 0/64} MD step = 247700 step time: 00:00:00.395122 Performance: 33.813 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-09 05:25:23,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 247700 49540 110.68 -5491.1 12130 -17621 -17621 5.6285 7.2734 3.1816 3.129e+05 2024-05-09 05:26:01,062 INFO [main.py:798]
{rank 0/64} MD step = 247800 step time: 00:00:00.377545 Performance: 33.815 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-09 05:26:07,530 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 110.61 -5517 12123 -17640 -17640 5.6316 7.2763 3.181 3.13e+05 2024-05-09 05:26:45,373 INFO [main.py:798]
{rank 0/64} MD step = 247900 step time: 00:00:00.377009 Performance: 33.817 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-09 05:26:49,503 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 110.04 -5771.1 12061 -17832 -17832 5.6339 7.2811 3.1821 3.1312e+05 2024-05-09 05:27:28,701 INFO [main.py:798]
{rank 0/64} MD step = 248000 step time: 00:00:00.360959 Performance: 33.819 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-09 05:27:34,463 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 109.76 -5625.7 12030 -17656 -17656 5.6384 7.2865 3.1814 3.1326e+05 2024-05-09 05:28:12,217 INFO [main.py:798]
{rank 0/64} MD step = 248100 step time: 00:00:00.392906 Performance: 33.821 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-09 05:28:18,888 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 248100 49620 110.38 -5351.7 12098 -17449 -17449 5.6427 7.2893 3.1802 3.1342e+05 2024-05-09 05:28:58,856 INFO [main.py:798]
{rank 0/64} MD step = 248200 step time: 00:00:00.398031 Performance: 33.822 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-09 05:29:04,917 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 110.46 -5423.1 12106 -17529 -17529 5.6466 7.2932 3.1821 3.1354e+05 2024-05-09 05:29:42,095 INFO [main.py:798]
{rank 0/64} MD step = 248300 step time: 00:00:00.339027 Performance: 33.825 ns/day 0.710 hours/ns 1.957 steps/s 2024-05-09 05:29:49,178 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 108.02 -5654.5 11840 -17494 -17494 5.651 7.2979 3.1816 3.1366e+05 2024-05-09 05:30:25,110 INFO [main.py:798]
{rank 0/64} MD step = 248400 step time: 00:00:00.391915 Performance: 33.827 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-09 05:30:30,764 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 108.77 -5417.6 11921 -17339 -17339 5.6541 7.3016 3.1831 3.1375e+05 2024-05-09 05:31:07,956 INFO [main.py:798]
{rank 0/64} MD step = 248500 step time: 00:00:00.371629 Performance: 33.829 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-09 05:31:13,490 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 111.59 -5151 12230 -17381 -17381 5.656 7.3054 3.1824 3.1385e+05 2024-05-09 05:31:52,521 INFO [main.py:798]
{rank 0/64} MD step = 248600 step time: 00:00:00.362727 Performance: 33.831 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-09 05:31:58,235 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 110.51 -5119.5 12112 -17231 -17231 5.6607 7.3108 3.1836 3.1398e+05 2024-05-09 05:32:38,153 INFO [main.py:798]
{rank 0/64} MD step = 248700 step time: 00:00:00.369417 Performance: 33.832 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-09 05:32:44,139 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 111.5 -5160.2 12221 -17381 -17381 5.6634 7.3132 3.1847 3.1409e+05 2024-05-09 05:33:23,539 INFO [main.py:798]
{rank 0/64} MD step = 248800 step time: 00:00:00.395421 Performance: 33.834 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-09 05:33:29,774 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 108.88 -5232.6 11934 -17167 -17167 5.6674 7.3156 3.185 3.1423e+05 2024-05-09 05:34:07,693 INFO [main.py:798]
{rank 0/64} MD step = 248900 step time: 00:00:00.401767 Performance: 33.835 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-09 05:34:13,107 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 110.32 -5168.5 12092 -17260 -17260 5.6715 7.3216 3.1858 3.1438e+05 2024-05-09 05:34:49,542 INFO [main.py:798]
{rank 0/64} MD step = 249000 step time: 00:00:00.384942 Performance: 33.838 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-09 05:34:54,820 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 109.43 -5289.1 11994 -17283 -17283 5.6739 7.3264 3.1864 3.1443e+05 2024-05-09 05:35:32,846 INFO [main.py:798]
{rank 0/64} MD step = 249100 step time: 00:00:00.363365 Performance: 33.840 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-09 05:35:39,595 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 109.23 -5110.6 11972 -17082 -17082 5.678 7.3302 3.1883 3.1459e+05 2024-05-09 05:36:17,544 INFO [main.py:798]
{rank 0/64} MD step = 249200 step time: 00:00:00.371916 Performance: 33.842 ns/day 0.709 hours/ns 1.958 steps/s 2024-05-09 05:36:23,419 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 109.42 -5207.8 11993 -17201 -17201 5.6801 7.3353 3.1894 3.1471e+05 2024-05-09 05:37:01,780 INFO [main.py:798]
{rank 0/64} MD step = 249300 step time: 00:00:00.371156 Performance: 33.843 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-09 05:37:07,306 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 109.74 -5298.2 12028 -17326 -17326 5.6843 7.3397 3.1904 3.1483e+05 2024-05-09 05:37:45,899 INFO [main.py:798]
{rank 0/64} MD step = 249400 step time: 00:00:00.348142 Performance: 33.845 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-09 05:37:53,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 249400 49880 110.98 -5096 12164 -17260 -17260 5.6877 7.3446 3.1913 3.1497e+05 2024-05-09 05:38:30,702 INFO [main.py:798]
{rank 0/64} MD step = 249500 step time: 00:00:00.354370 Performance: 33.847 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-09 05:38:34,561 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 110.16 -5143 12073 -17216 -17216 5.6929 7.3505 3.1921 3.151e+05 2024-05-09 05:39:13,643 INFO [main.py:798]
{rank 0/64} MD step = 249600 step time: 00:00:00.373770 Performance: 33.849 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-09 05:39:19,936 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 110.7 -5324.8 12133 -17457 -17457 5.6965 7.355 3.195 3.152e+05 2024-05-09 05:39:57,779 INFO [main.py:798]
{rank 0/64} MD step = 249700 step time: 00:00:00.367904 Performance: 33.851 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-09 05:40:02,048 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 111.62 -5028.5 12234 -17262 -17262 5.6988 7.3608 3.1947 3.1535e+05 2024-05-09 05:40:41,113 INFO [main.py:798]
{rank 0/64} MD step = 249800 step time: 00:00:00.388082 Performance: 33.853 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-09 05:40:46,363 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 109.37 -5258.1 11987 -17245 -17245 5.7022 7.3643 3.195 3.1548e+05 2024-05-09 05:41:24,126 INFO [main.py:798]
{rank 0/64} MD step = 249900 step time: 00:00:00.401730 Performance: 33.855 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-09 05:41:29,746 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 110.4 -5278.6 12100 -17378 -17378 5.7074 7.3683 3.1941 3.1557e+05 2024-05-09 05:42:06,801 INFO [main.py:798]
{rank 0/64} MD step = 250000 step time: 00:00:00.407478 Performance: 33.857 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-09 05:42:12,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250000 50000 111.95 -5042.9 12270 -17313 -17313 5.7133 7.373 3.1954 3.1569e+05 2024-05-09 05:42:50,198 INFO [main.py:798]
{rank 0/64} MD step = 250100 step time: 00:00:00.372309 Performance: 33.859 ns/day 0.709 hours/ns 1.959 steps/s 2024-05-09 05:42:56,833 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250100 50020 111.29 -5144.5 12197 -17342 -17342 5.7162 7.3758 3.1958 3.158e+05 2024-05-09 05:43:33,619 INFO [main.py:798]
{rank 0/64} MD step = 250200 step time: 00:00:00.371713 Performance: 33.861 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-09 05:43:39,484 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250200 50040 109.35 -5217.4 11985 -17202 -17202 5.72 7.3775 3.1966 3.1597e+05 2024-05-09 05:44:19,241 INFO [main.py:798]
{rank 0/64} MD step = 250300 step time: 00:00:00.379383 Performance: 33.863 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-09 05:44:25,898 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 111.4 -5347.8 12210 -17557 -17557 5.7231 7.3834 3.1977 3.1606e+05 2024-05-09 05:45:03,101 INFO [main.py:798]
{rank 0/64} MD step = 250400 step time: 00:00:00.372142 Performance: 33.865 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-09 05:45:08,746 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 110.64 -5241.7 12127 -17368 -17368 5.7259 7.3871 3.1998 3.1616e+05 2024-05-09 05:45:45,850 INFO [main.py:798]
{rank 0/64} MD step = 250500 step time: 00:00:00.363053 Performance: 33.867 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-09 05:45:52,193 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 109.59 -5615.4 12011 -17626 -17626 5.7285 7.3912 3.1998 3.1629e+05 2024-05-09 05:46:29,043 INFO [main.py:798]
{rank 0/64} MD step = 250600 step time: 00:00:00.430596 Performance: 33.869 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-09 05:46:34,952 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 111.88 -5293.2 12262 -17555 -17555 5.7324 7.3964 3.2028 3.1638e+05 2024-05-09 05:47:14,783 INFO [main.py:798]
{rank 0/64} MD step = 250700 step time: 00:00:00.403845 Performance: 33.870 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-09 05:47:21,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 250700 50140 111.17 -5432.9 12185 -17618 -17618 5.7365 7.401 3.2066 3.165e+05 2024-05-09 05:47:57,925 INFO [main.py:798]
{rank 0/64} MD step = 250800 step time: 00:00:00.367675 Performance: 33.872 ns/day 0.709 hours/ns 1.960 steps/s 2024-05-09 05:48:02,591 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 109.58 -5567.8 12010 -17578 -17578 5.7388 7.4052 3.2065 3.166e+05 2024-05-09 05:48:41,310 INFO [main.py:798]
{rank 0/64} MD step = 250900 step time: 00:00:00.374649 Performance: 33.874 ns/day 0.708 hours/ns 1.960 steps/s 2024-05-09 05:48:47,401 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 109.13 -5640.7 11961 -17602 -17602 5.744 7.4103 3.2066 3.1672e+05 2024-05-09 05:49:25,130 INFO [main.py:798]
{rank 0/64} MD step = 251000 step time: 00:00:00.382492 Performance: 33.876 ns/day 0.708 hours/ns 1.960 steps/s 2024-05-09 05:49:31,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251000 50200 110.1 -5528.7 12067 -17596 -17596 5.7471 7.4127 3.2077 3.1684e+05 2024-05-09 05:50:07,818 INFO [main.py:798]
{rank 0/64} MD step = 251100 step time: 00:00:00.403590 Performance: 33.879 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-09 05:50:13,447 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 110.8 -5256.4 12144 -17400 -17400 5.7494 7.4164 3.2101 3.1695e+05 2024-05-09 05:50:52,639 INFO [main.py:798]
{rank 0/64} MD step = 251200 step time: 00:00:00.414124 Performance: 33.880 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-09 05:50:58,623 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251200 50240 110.05 -5571.8 12061 -17633 -17633 5.7529 7.4209 3.2116 3.1703e+05 2024-05-09 05:51:36,831 INFO [main.py:798]
{rank 0/64} MD step = 251300 step time: 00:00:00.385717 Performance: 33.882 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-09 05:51:42,285 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 110.26 -5583 12084 -17667 -17667 5.7564 7.4264 3.2133 3.1719e+05 2024-05-09 05:52:18,176 INFO [main.py:798]
{rank 0/64} MD step = 251400 step time: 00:00:00.354840 Performance: 33.885 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-09 05:52:23,532 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251400 50280 110.01 -5422.1 12057 -17480 -17480 5.76 7.4289 3.214 3.173e+05 2024-05-09 05:53:04,839 INFO [main.py:798]
{rank 0/64} MD step = 251500 step time: 00:00:00.387184 Performance: 33.886 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-09 05:53:09,625 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 108.41 -5619.6 11882 -17502 -17502 5.762 7.4329 3.2153 3.1746e+05 2024-05-09 05:53:48,189 INFO [main.py:798]
{rank 0/64} MD step = 251600 step time: 00:00:00.383619 Performance: 33.888 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-09 05:53:53,939 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 110.47 -5471.7 12108 -17579 -17579 5.7643 7.4368 3.2163 3.1756e+05 2024-05-09 05:54:31,591 INFO [main.py:798]
{rank 0/64} MD step = 251700 step time: 00:00:00.382379 Performance: 33.890 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-09 05:54:39,686 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 112.41 -5279.1 12320 -17599 -17599 5.7666 7.4425 3.2157 3.1768e+05 2024-05-09 05:55:16,363 INFO [main.py:798]
{rank 0/64} MD step = 251800 step time: 00:00:00.347030 Performance: 33.891 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-09 05:55:21,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 251800 50360 111.25 -5508.6 12193 -17702 -17702 5.7684 7.4464 3.2176 3.1778e+05 2024-05-09 05:56:01,673 INFO [main.py:798]
{rank 0/64} MD step = 251900 step time: 00:00:00.362186 Performance: 33.893 ns/day 0.708 hours/ns 1.961 steps/s 2024-05-09 05:56:07,455 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 108.72 -5494.1 11916 -17410 -17410 5.7707 7.4489 3.2196 3.179e+05 2024-05-09 05:56:44,667 INFO [main.py:798]
{rank 0/64} MD step = 252000 step time: 00:00:00.324228 Performance: 33.895 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-09 05:56:50,913 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252000 50400 109.45 -5431.7 11996 -17428 -17428 5.7736 7.4537 3.2202 3.1804e+05 2024-05-09 05:57:28,963 INFO [main.py:798]
{rank 0/64} MD step = 252100 step time: 00:00:00.345844 Performance: 33.897 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-09 05:57:34,644 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 109.83 -5374.1 12038 -17412 -17412 5.7776 7.4585 3.2224 3.1817e+05 2024-05-09 05:58:12,696 INFO [main.py:798]
{rank 0/64} MD step = 252200 step time: 00:00:00.363722 Performance: 33.899 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-09 05:58:19,780 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 110.43 -5347.8 12103 -17451 -17451 5.7819 7.4637 3.2228 3.1832e+05 2024-05-09 05:59:01,200 INFO [main.py:798]
{rank 0/64} MD step = 252300 step time: 00:00:00.417015 Performance: 33.899 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-09 05:59:08,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 252300 50460 110.33 -5461.5 12092 -17554 -17554 5.7841 7.4671 3.2239 3.1841e+05 2024-05-09 05:59:48,194 INFO [main.py:798]
{rank 0/64} MD step = 252400 step time: 00:00:00.384137 Performance: 33.900 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-09 05:59:54,688 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 110.85 -5365.6 12149 -17515 -17515 5.787 7.4705 3.2256 3.1855e+05 2024-05-09 06:00:33,089 INFO [main.py:798]
{rank 0/64} MD step = 252500 step time: 00:00:00.440092 Performance: 33.902 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-09 06:00:38,670 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 109.18 -5636 11966 -17602 -17602 5.7898 7.4744 3.2279 3.1868e+05 2024-05-09 06:01:15,159 INFO [main.py:798]
{rank 0/64} MD step = 252600 step time: 00:00:00.353899 Performance: 33.904 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-09 06:01:21,072 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 112.05 -5135.5 12281 -17416 -17416 5.793 7.4785 3.2309 3.1881e+05 2024-05-09 06:01:59,249 INFO [main.py:798]
{rank 0/64} MD step = 252700 step time: 00:00:00.407288 Performance: 33.906 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-09 06:02:05,973 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 109.31 -5526.8 11980 -17507 -17507 5.7954 7.4834 3.2329 3.1888e+05 2024-05-09 06:02:43,120 INFO [main.py:798]
{rank 0/64} MD step = 252800 step time: 00:00:00.384020 Performance: 33.908 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-09 06:02:47,777 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 109.34 -5471.9 11984 -17455 -17455 5.7994 7.4876 3.235 3.1903e+05 2024-05-09 06:03:26,523 INFO [main.py:798]
{rank 0/64} MD step = 252900 step time: 00:00:00.391108 Performance: 33.910 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-09 06:03:36,204 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 109.34 -5328.6 11983 -17312 -17312 5.8042 7.4923 3.2373 3.1916e+05 2024-05-09 06:04:15,609 INFO [main.py:798]
{rank 0/64} MD step = 253000 step time: 00:00:00.441139 Performance: 33.910 ns/day 0.708 hours/ns 1.962 steps/s 2024-05-09 06:04:23,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253000 50600 110.67 -5415.1 12129 -17545 -17545 5.8068 7.4974 3.2374 3.1927e+05 2024-05-09 06:05:00,096 INFO [main.py:798]
{rank 0/64} MD step = 253100 step time: 00:00:00.379398 Performance: 33.912 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-09 06:05:06,303 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 110.07 -5553.3 12064 -17617 -17617 5.8094 7.5019 3.2402 3.1941e+05 2024-05-09 06:05:43,673 INFO [main.py:798]
{rank 0/64} MD step = 253200 step time: 00:00:00.384663 Performance: 33.914 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-09 06:05:49,998 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 108.77 -5639.8 11921 -17561 -17561 5.8134 7.508 3.2417 3.1951e+05 2024-05-09 06:06:27,992 INFO [main.py:798]
{rank 0/64} MD step = 253300 step time: 00:00:00.375043 Performance: 33.916 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-09 06:06:34,166 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 111.13 -5373.4 12180 -17553 -17553 5.8163 7.5129 3.2419 3.196e+05 2024-05-09 06:07:11,692 INFO [main.py:798]
{rank 0/64} MD step = 253400 step time: 00:00:00.407985 Performance: 33.918 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-09 06:07:17,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253400 50680 110.18 -5630.9 12075 -17706 -17706 5.819 7.516 3.2432 3.1972e+05 2024-05-09 06:07:55,132 INFO [main.py:798]
{rank 0/64} MD step = 253500 step time: 00:00:00.383328 Performance: 33.920 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-09 06:08:01,564 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 110 -5715.8 12056 -17772 -17772 5.8231 7.5207 3.244 3.1985e+05 2024-05-09 06:08:40,934 INFO [main.py:798]
{rank 0/64} MD step = 253600 step time: 00:00:00.374724 Performance: 33.921 ns/day 0.708 hours/ns 1.963 steps/s 2024-05-09 06:08:48,029 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 110.23 -5747.1 12081 -17828 -17828 5.8275 7.5252 3.2456 3.1997e+05 2024-05-09 06:09:26,837 INFO [main.py:798]
{rank 0/64} MD step = 253700 step time: 00:00:00.389275 Performance: 33.922 ns/day 0.707 hours/ns 1.963 steps/s 2024-05-09 06:09:31,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253700 50740 108.46 -5698.9 11887 -17586 -17586 5.8294 7.5283 3.2475 3.2012e+05 2024-05-09 06:10:11,757 INFO [main.py:798]
{rank 0/64} MD step = 253800 step time: 00:00:00.385183 Performance: 33.924 ns/day 0.707 hours/ns 1.963 steps/s 2024-05-09 06:10:17,603 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 253800 50760 111.55 -5473.1 12226 -17699 -17699 5.831 7.5335 3.2485 3.2023e+05 2024-05-09 06:10:55,361 INFO [main.py:798]
{rank 0/64} MD step = 253900 step time: 00:00:00.376469 Performance: 33.926 ns/day 0.707 hours/ns 1.963 steps/s 2024-05-09 06:11:04,673 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 110.21 -5534.9 12079 -17614 -17614 5.8339 7.5363 3.2492 3.2032e+05 2024-05-09 06:11:42,632 INFO [main.py:798]
{rank 0/64} MD step = 254000 step time: 00:00:00.387117 Performance: 33.927 ns/day 0.707 hours/ns 1.963 steps/s 2024-05-09 06:11:49,039 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 108.11 -6037.2 11849 -17886 -17886 5.8386 7.539 3.2501 3.2046e+05 2024-05-09 06:12:27,161 INFO [main.py:798]
{rank 0/64} MD step = 254100 step time: 00:00:00.404974 Performance: 33.929 ns/day 0.707 hours/ns 1.963 steps/s 2024-05-09 06:12:33,115 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 109.18 -6015.7 11966 -17981 -17981 5.8432 7.5429 3.253 3.2053e+05 2024-05-09 06:13:13,856 INFO [main.py:798]
{rank 0/64} MD step = 254200 step time: 00:00:00.368564 Performance: 33.930 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-09 06:13:18,098 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 110.87 -5702.7 12152 -17855 -17855 5.845 7.5458 3.254 3.2068e+05 2024-05-09 06:13:56,748 INFO [main.py:798]
{rank 0/64} MD step = 254300 step time: 00:00:00.374152 Performance: 33.932 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-09 06:14:02,524 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 110.28 -5640.2 12086 -17727 -17727 5.8494 7.5514 3.2573 3.2081e+05 2024-05-09 06:14:39,945 INFO [main.py:798]
{rank 0/64} MD step = 254400 step time: 00:00:00.397508 Performance: 33.934 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-09 06:14:46,014 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 111.2 -5690 12188 -17878 -17878 5.8524 7.5573 3.2603 3.2091e+05 2024-05-09 06:15:23,788 INFO [main.py:798]
{rank 0/64} MD step = 254500 step time: 00:00:00.391528 Performance: 33.936 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-09 06:15:29,326 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 111.2 -5548.2 12187 -17735 -17735 5.8546 7.5607 3.262 3.211e+05 2024-05-09 06:16:06,211 INFO [main.py:798]
{rank 0/64} MD step = 254600 step time: 00:00:00.362238 Performance: 33.938 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-09 06:16:12,119 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 109 -5893.1 11947 -17840 -17840 5.8575 7.5626 3.2646 3.2118e+05 2024-05-09 06:16:49,853 INFO [main.py:798]
{rank 0/64} MD step = 254700 step time: 00:00:00.385167 Performance: 33.940 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-09 06:16:57,274 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 110.06 -5991.8 12062 -18054 -18054 5.859 7.5665 3.2689 3.2128e+05 2024-05-09 06:17:37,678 INFO [main.py:798]
{rank 0/64} MD step = 254800 step time: 00:00:00.344668 Performance: 33.941 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-09 06:17:43,236 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 109.55 -5985.9 12007 -17993 -17993 5.862 7.5697 3.2688 3.2143e+05 2024-05-09 06:18:18,766 INFO [main.py:798]
{rank 0/64} MD step = 254900 step time: 00:00:00.389482 Performance: 33.943 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-09 06:18:24,893 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 110.69 -5736.4 12132 -17868 -17868 5.8639 7.5752 3.2714 3.2158e+05 2024-05-09 06:19:03,376 INFO [main.py:798]
{rank 0/64} MD step = 255000 step time: 00:00:00.376090 Performance: 33.945 ns/day 0.707 hours/ns 1.964 steps/s 2024-05-09 06:19:09,591 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 110.25 -5921.2 12083 -18005 -18005 5.8677 7.5791 3.2735 3.2169e+05 2024-05-09 06:19:47,306 INFO [main.py:798]
{rank 0/64} MD step = 255100 step time: 00:00:00.378155 Performance: 33.947 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-09 06:19:51,427 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 108.45 -6081.4 11887 -17968 -17968 5.8705 7.5821 3.2743 3.2182e+05 2024-05-09 06:20:30,980 INFO [main.py:798]
{rank 0/64} MD step = 255200 step time: 00:00:00.372259 Performance: 33.949 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-09 06:20:37,258 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 108.57 -6168 11899 -18067 -18067 5.8739 7.5851 3.2755 3.2194e+05 2024-05-09 06:21:14,517 INFO [main.py:798]
{rank 0/64} MD step = 255300 step time: 00:00:00.377456 Performance: 33.950 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-09 06:21:20,484 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 108.43 -5968.3 11884 -17853 -17853 5.8779 7.5888 3.2771 3.2208e+05 2024-05-09 06:22:01,326 INFO [main.py:798]
{rank 0/64} MD step = 255400 step time: 00:00:00.396105 Performance: 33.952 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-09 06:22:12,043 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 109.2 -6158.5 11968 -18127 -18127 5.8814 7.5927 3.2803 3.2222e+05 2024-05-09 06:22:46,743 INFO [main.py:798]
{rank 0/64} MD step = 255500 step time: 00:00:00.386229 Performance: 33.953 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-09 06:22:51,019 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 108.97 -6099.1 11944 -18043 -18043 5.8858 7.5952 3.2805 3.2233e+05 2024-05-09 06:23:30,427 INFO [main.py:798]
{rank 0/64} MD step = 255600 step time: 00:00:00.410275 Performance: 33.955 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-09 06:23:36,322 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 111.02 -5659.8 12168 -17828 -17828 5.8883 7.5974 3.282 3.2247e+05 2024-05-09 06:24:13,546 INFO [main.py:798]
{rank 0/64} MD step = 255700 step time: 00:00:00.369376 Performance: 33.957 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-09 06:24:18,745 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 108.62 -6157.1 11905 -18062 -18062 5.8903 7.602 3.2838 3.2258e+05 2024-05-09 06:24:57,921 INFO [main.py:798]
{rank 0/64} MD step = 255800 step time: 00:00:00.340663 Performance: 33.959 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-09 06:25:04,102 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 111.59 -5869.8 12230 -18100 -18100 5.894 7.6057 3.2849 3.2272e+05 2024-05-09 06:25:42,560 INFO [main.py:798]
{rank 0/64} MD step = 255900 step time: 00:00:00.361667 Performance: 33.960 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-09 06:25:49,221 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 109.56 -6006 12008 -18014 -18014 5.898 7.6082 3.2871 3.2284e+05 2024-05-09 06:26:26,430 INFO [main.py:798]
{rank 0/64} MD step = 256000 step time: 00:00:00.409556 Performance: 33.962 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-09 06:26:33,183 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 110.19 -6073.5 12077 -18151 -18151 5.8987 7.6111 3.2921 3.2297e+05 2024-05-09 06:27:12,676 INFO [main.py:798]
{rank 0/64} MD step = 256100 step time: 00:00:00.389719 Performance: 33.963 ns/day 0.707 hours/ns 1.965 steps/s 2024-05-09 06:27:18,794 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 109.54 -6213.1 12005 -18218 -18218 5.9025 7.6163 3.2938 3.2305e+05 2024-05-09 06:27:57,483 INFO [main.py:798]
{rank 0/64} MD step = 256200 step time: 00:00:00.405035 Performance: 33.965 ns/day 0.707 hours/ns 1.966 steps/s 2024-05-09 06:28:03,046 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 110.73 -5977.1 12136 -18113 -18113 5.9067 7.6196 3.2967 3.2319e+05 2024-05-09 06:28:40,789 INFO [main.py:798]
{rank 0/64} MD step = 256300 step time: 00:00:00.412866 Performance: 33.967 ns/day 0.707 hours/ns 1.966 steps/s 2024-05-09 06:28:46,380 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 110.24 -6140.5 12082 -18223 -18223 5.9091 7.6232 3.2991 3.2331e+05 2024-05-09 06:29:24,898 INFO [main.py:798]
{rank 0/64} MD step = 256400 step time: 00:00:00.384267 Performance: 33.969 ns/day 0.707 hours/ns 1.966 steps/s 2024-05-09 06:29:30,936 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 109.8 -6025.2 12034 -18060 -18060 5.9135 7.6274 3.3013 3.2348e+05 2024-05-09 06:30:08,599 INFO [main.py:798]
{rank 0/64} MD step = 256500 step time: 00:00:00.366967 Performance: 33.970 ns/day 0.706 hours/ns 1.966 steps/s 2024-05-09 06:30:14,414 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 108.09 -6218.9 11847 -18066 -18066 5.9172 7.6301 3.3034 3.2358e+05 2024-05-09 06:30:51,773 INFO [main.py:798]
{rank 0/64} MD step = 256600 step time: 00:00:00.353038 Performance: 33.972 ns/day 0.706 hours/ns 1.966 steps/s 2024-05-09 06:30:59,286 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 109.46 -6190.8 11997 -18188 -18188 5.9211 7.6308 3.3036 3.2372e+05 2024-05-09 06:31:37,466 INFO [main.py:798]
{rank 0/64} MD step = 256700 step time: 00:00:00.394408 Performance: 33.974 ns/day 0.706 hours/ns 1.966 steps/s 2024-05-09 06:31:43,790 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 108.91 -6118.1 11936 -18055 -18055 5.9249 7.634 3.3059 3.2386e+05 2024-05-09 06:32:22,238 INFO [main.py:798]
{rank 0/64} MD step = 256800 step time: 00:00:00.353463 Performance: 33.975 ns/day 0.706 hours/ns 1.966 steps/s 2024-05-09 06:32:28,439 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 110.7 -5858.3 12132 -17991 -17991 5.9278 7.6383 3.3082 3.2401e+05 2024-05-09 06:33:04,846 INFO [main.py:798]
{rank 0/64} MD step = 256900 step time: 00:00:00.330461 Performance: 33.977 ns/day 0.706 hours/ns 1.966 steps/s 2024-05-09 06:33:11,011 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 110.35 -6226.3 12095 -18321 -18321 5.9309 7.6404 3.3112 3.2408e+05 2024-05-09 06:33:48,474 INFO [main.py:798]
{rank 0/64} MD step = 257000 step time: 00:00:00.351995 Performance: 33.979 ns/day 0.706 hours/ns 1.966 steps/s 2024-05-09 06:33:53,844 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 112.64 -5703.6 12345 -18049 -18049 5.9355 7.6439 3.3125 3.2426e+05 2024-05-09 06:34:31,479 INFO [main.py:798]
{rank 0/64} MD step = 257100 step time: 00:00:00.361569 Performance: 33.981 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-09 06:34:38,161 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 110.47 -6014.8 12107 -18122 -18122 5.9387 7.6473 3.3128 3.2441e+05 2024-05-09 06:35:14,772 INFO [main.py:798]
{rank 0/64} MD step = 257200 step time: 00:00:00.356427 Performance: 33.983 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-09 06:35:19,773 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 108.89 -6151 11934 -18085 -18085 5.944 7.6501 3.3154 3.2454e+05 2024-05-09 06:35:59,130 INFO [main.py:798]
{rank 0/64} MD step = 257300 step time: 00:00:00.391460 Performance: 33.985 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-09 06:36:04,746 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257300 51460 111.07 -5950.1 12173 -18123 -18123 5.9473 7.6553 3.319 3.2467e+05 2024-05-09 06:36:44,353 INFO [main.py:798]
{rank 0/64} MD step = 257400 step time: 00:00:00.439400 Performance: 33.986 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-09 06:36:51,267 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 109.26 -6045.5 11975 -18020 -18020 5.9503 7.6577 3.3216 3.2478e+05 2024-05-09 06:37:29,929 INFO [main.py:798]
{rank 0/64} MD step = 257500 step time: 00:00:00.375881 Performance: 33.988 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-09 06:37:35,605 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 111.19 -5762 12187 -17949 -17949 5.9521 7.6604 3.3227 3.249e+05 2024-05-09 06:38:17,944 INFO [main.py:798]
{rank 0/64} MD step = 257600 step time: 00:00:00.376870 Performance: 33.989 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-09 06:38:23,938 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 110.51 -5833.1 12112 -17946 -17946 5.9547 7.663 3.3242 3.2505e+05 2024-05-09 06:39:02,441 INFO [main.py:798]
{rank 0/64} MD step = 257700 step time: 00:00:00.385278 Performance: 33.990 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-09 06:39:08,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 257700 51540 111.91 -5675.2 12265 -17940 -17940 5.9567 7.6647 3.3267 3.2518e+05 2024-05-09 06:39:46,456 INFO [main.py:798]
{rank 0/64} MD step = 257800 step time: 00:00:00.389980 Performance: 33.992 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-09 06:39:51,249 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 111.66 -5406.2 12238 -17644 -17644 5.9595 7.6682 3.3279 3.2535e+05 2024-05-09 06:40:28,437 INFO [main.py:798]
{rank 0/64} MD step = 257900 step time: 00:00:00.459277 Performance: 33.994 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-09 06:40:34,135 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 108.27 -6053.1 11867 -17920 -17920 5.963 7.6712 3.3277 3.2548e+05 2024-05-09 06:41:11,970 INFO [main.py:798]
{rank 0/64} MD step = 258000 step time: 00:00:00.353075 Performance: 33.996 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-09 06:41:18,539 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 111.2 -5797.5 12188 -17986 -17986 5.9669 7.6736 3.3277 3.2558e+05 2024-05-09 06:41:58,042 INFO [main.py:798]
{rank 0/64} MD step = 258100 step time: 00:00:00.379020 Performance: 33.997 ns/day 0.706 hours/ns 1.967 steps/s 2024-05-09 06:42:04,609 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 258100 51620 110.44 -5846.4 12104 -17951 -17951 5.9698 7.6748 3.3291 3.2572e+05 2024-05-09 06:42:40,745 INFO [main.py:798]
{rank 0/64} MD step = 258200 step time: 00:00:00.371953 Performance: 34.000 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-09 06:42:46,332 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 110.36 -5691.2 12096 -17787 -17787 5.9744 7.677 3.3312 3.2587e+05 2024-05-09 06:43:24,113 INFO [main.py:798]
{rank 0/64} MD step = 258300 step time: 00:00:00.421574 Performance: 34.001 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-09 06:43:28,848 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 110.09 -5755.7 12066 -17822 -17822 5.9777 7.6817 3.3321 3.26e+05 2024-05-09 06:44:06,553 INFO [main.py:798]
{rank 0/64} MD step = 258400 step time: 00:00:00.373849 Performance: 34.004 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-09 06:44:12,445 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 110.74 -5763.7 12137 -17901 -17901 5.983 7.6852 3.3339 3.2613e+05 2024-05-09 06:44:51,175 INFO [main.py:798]
{rank 0/64} MD step = 258500 step time: 00:00:00.380456 Performance: 34.005 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-09 06:44:57,024 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 109.69 -5771.3 12022 -17793 -17793 5.9862 7.6901 3.3372 3.2621e+05 2024-05-09 06:45:35,018 INFO [main.py:798]
{rank 0/64} MD step = 258600 step time: 00:00:00.361497 Performance: 34.007 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-09 06:45:39,423 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 109.09 -5928.3 11957 -17885 -17885 5.9897 7.6937 3.3388 3.2638e+05 2024-05-09 06:46:19,467 INFO [main.py:798]
{rank 0/64} MD step = 258700 step time: 00:00:00.390659 Performance: 34.009 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-09 06:46:25,839 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 111.06 -5568.3 12172 -17741 -17741 5.9924 7.6963 3.3391 3.265e+05 2024-05-09 06:47:03,384 INFO [main.py:798]
{rank 0/64} MD step = 258800 step time: 00:00:00.387365 Performance: 34.010 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-09 06:47:07,482 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 108.98 -5937.4 11945 -17882 -17882 5.9965 7.699 3.3408 3.266e+05 2024-05-09 06:47:46,411 INFO [main.py:798]
{rank 0/64} MD step = 258900 step time: 00:00:00.394984 Performance: 34.012 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-09 06:47:53,812 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 110.82 -5572.3 12146 -17718 -17718 5.999 7.7024 3.3435 3.2673e+05 2024-05-09 06:48:33,296 INFO [main.py:798]
{rank 0/64} MD step = 259000 step time: 00:00:00.427693 Performance: 34.014 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-09 06:48:39,640 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 106.68 -6237.7 11693 -17930 -17930 6.004 7.7064 3.344 3.2686e+05 2024-05-09 06:49:16,268 INFO [main.py:798]
{rank 0/64} MD step = 259100 step time: 00:00:00.393626 Performance: 34.016 ns/day 0.706 hours/ns 1.968 steps/s 2024-05-09 06:49:23,638 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 108.76 -5870.3 11920 -17790 -17790 6.0075 7.71 3.3445 3.2695e+05 2024-05-09 06:50:00,891 INFO [main.py:798]
{rank 0/64} MD step = 259200 step time: 00:00:00.387533 Performance: 34.017 ns/day 0.706 hours/ns 1.969 steps/s 2024-05-09 06:50:05,901 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 109.89 -5622.1 12044 -17666 -17666 6.0101 7.7149 3.3471 3.2709e+05 2024-05-09 06:50:46,715 INFO [main.py:798]
{rank 0/64} MD step = 259300 step time: 00:00:00.359666 Performance: 34.018 ns/day 0.706 hours/ns 1.969 steps/s 2024-05-09 06:50:52,922 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 109.96 -5753.1 12052 -17805 -17805 6.0139 7.7192 3.3493 3.2721e+05 2024-05-09 06:51:31,512 INFO [main.py:798]
{rank 0/64} MD step = 259400 step time: 00:00:00.366862 Performance: 34.020 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-09 06:51:38,708 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 112.34 -5606.1 12313 -17919 -17919 6.0187 7.7225 3.3518 3.2732e+05 2024-05-09 06:52:17,187 INFO [main.py:798]
{rank 0/64} MD step = 259500 step time: 00:00:00.389310 Performance: 34.021 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-09 06:52:23,134 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 110.55 -5660.4 12116 -17777 -17777 6.023 7.7261 3.3525 3.2746e+05 2024-05-09 06:52:59,883 INFO [main.py:798]
{rank 0/64} MD step = 259600 step time: 00:00:00.352159 Performance: 34.023 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-09 06:53:05,264 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 108.87 -5664.4 11932 -17596 -17596 6.0255 7.7286 3.3532 3.2758e+05 2024-05-09 06:53:45,149 INFO [main.py:798]
{rank 0/64} MD step = 259700 step time: 00:00:00.401033 Performance: 34.025 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-09 06:53:53,109 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 109.23 -5656.3 11972 -17628 -17628 6.0307 7.7298 3.3543 3.2773e+05 2024-05-09 06:54:29,432 INFO [main.py:798]
{rank 0/64} MD step = 259800 step time: 00:00:00.357218 Performance: 34.026 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-09 06:54:34,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 259800 51960 110.71 -5332.6 12134 -17467 -17467 6.0346 7.7308 3.355 3.2783e+05 2024-05-09 06:55:12,880 INFO [main.py:798]
{rank 0/64} MD step = 259900 step time: 00:00:00.393031 Performance: 34.028 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-09 06:55:18,776 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 109.41 -5512.5 11991 -17504 -17504 6.0401 7.7338 3.3569 3.2796e+05 2024-05-09 06:55:59,156 INFO [main.py:798]
{rank 0/64} MD step = 260000 step time: 00:00:00.413537 Performance: 34.030 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-09 06:56:04,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260000 52000 110.85 -5266.1 12149 -17415 -17415 6.044 7.7374 3.357 3.2806e+05 2024-05-09 06:56:42,677 INFO [main.py:798]
{rank 0/64} MD step = 260100 step time: 00:00:00.407550 Performance: 34.031 ns/day 0.705 hours/ns 1.969 steps/s 2024-05-09 06:56:48,831 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 111.02 -5212 12168 -17380 -17380 6.0483 7.7401 3.3581 3.282e+05 2024-05-09 06:57:26,645 INFO [main.py:798]
{rank 0/64} MD step = 260200 step time: 00:00:00.380606 Performance: 34.033 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-09 06:57:32,209 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 109.34 -5475.7 11984 -17460 -17460 6.0518 7.7444 3.3586 3.2829e+05 2024-05-09 06:58:10,000 INFO [main.py:798]
{rank 0/64} MD step = 260300 step time: 00:00:00.388212 Performance: 34.035 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-09 06:58:15,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 260300 52060 109.92 -5418.3 12047 -17465 -17465 6.0559 7.7475 3.3592 3.2842e+05 2024-05-09 06:58:56,113 INFO [main.py:798]
{rank 0/64} MD step = 260400 step time: 00:00:00.435236 Performance: 34.036 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-09 06:59:01,693 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 108.41 -5564.1 11882 -17446 -17446 6.0594 7.7522 3.3602 3.2858e+05 2024-05-09 06:59:39,408 INFO [main.py:798]
{rank 0/64} MD step = 260500 step time: 00:00:00.393728 Performance: 34.038 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-09 06:59:44,387 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 110.11 -5393.7 12068 -17462 -17462 6.0635 7.7561 3.3583 3.2866e+05 2024-05-09 07:00:23,007 INFO [main.py:798]
{rank 0/64} MD step = 260600 step time: 00:00:00.392351 Performance: 34.040 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-09 07:00:28,305 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 109.81 -5277.9 12036 -17313 -17313 6.0686 7.7593 3.3593 3.2884e+05 2024-05-09 07:01:04,680 INFO [main.py:798]
{rank 0/64} MD step = 260700 step time: 00:00:00.371797 Performance: 34.042 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-09 07:01:10,516 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 109.32 -5438 11981 -17419 -17419 6.0714 7.762 3.3606 3.2893e+05 2024-05-09 07:01:48,722 INFO [main.py:798]
{rank 0/64} MD step = 260800 step time: 00:00:00.366818 Performance: 34.044 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-09 07:01:54,321 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 109.88 -5070.2 12043 -17113 -17113 6.0742 7.7655 3.3595 3.2903e+05 2024-05-09 07:02:32,367 INFO [main.py:798]
{rank 0/64} MD step = 260900 step time: 00:00:00.363469 Performance: 34.046 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-09 07:02:41,521 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 109.01 -5347.9 11947 -17295 -17295 6.0766 7.7678 3.3596 3.2916e+05 2024-05-09 07:03:20,112 INFO [main.py:798]
{rank 0/64} MD step = 261000 step time: 00:00:00.389981 Performance: 34.047 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-09 07:03:24,898 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 110.88 -5156.5 12153 -17310 -17310 6.0798 7.772 3.3584 3.2928e+05 2024-05-09 07:04:05,614 INFO [main.py:798]
{rank 0/64} MD step = 261100 step time: 00:00:00.441875 Performance: 34.048 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-09 07:04:12,486 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 110.15 -5139.1 12072 -17211 -17211 6.0844 7.7773 3.3588 3.2939e+05 2024-05-09 07:04:49,788 INFO [main.py:798]
{rank 0/64} MD step = 261200 step time: 00:00:00.398658 Performance: 34.050 ns/day 0.705 hours/ns 1.970 steps/s 2024-05-09 07:04:55,572 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 111.04 -5161.2 12170 -17331 -17331 6.0901 7.7803 3.3595 3.2952e+05 2024-05-09 07:05:31,877 INFO [main.py:798]
{rank 0/64} MD step = 261300 step time: 00:00:00.391032 Performance: 34.052 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-09 07:05:36,985 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 109.43 -5455.2 11994 -17449 -17449 6.0918 7.7815 3.3597 3.296e+05 2024-05-09 07:06:16,011 INFO [main.py:798]
{rank 0/64} MD step = 261400 step time: 00:00:00.376179 Performance: 34.054 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-09 07:06:22,742 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 111.84 -5107.7 12258 -17366 -17366 6.0946 7.7862 3.3598 3.2975e+05 2024-05-09 07:07:00,325 INFO [main.py:798]
{rank 0/64} MD step = 261500 step time: 00:00:00.365375 Performance: 34.055 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-09 07:07:08,646 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 109.57 -5307.9 12009 -17317 -17317 6.0971 7.7883 3.3634 3.2987e+05 2024-05-09 07:07:47,416 INFO [main.py:798]
{rank 0/64} MD step = 261600 step time: 00:00:00.382560 Performance: 34.056 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-09 07:07:53,012 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 108.87 -5289.9 11933 -17223 -17223 6.1003 7.791 3.3644 3.3003e+05 2024-05-09 07:08:32,184 INFO [main.py:798]
{rank 0/64} MD step = 261700 step time: 00:00:00.416454 Performance: 34.058 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-09 07:08:37,396 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 111.23 -5130.4 12190 -17321 -17321 6.1048 7.7955 3.3653 3.3018e+05 2024-05-09 07:09:14,268 INFO [main.py:798]
{rank 0/64} MD step = 261800 step time: 00:00:00.380434 Performance: 34.060 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-09 07:09:20,303 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 261800 52360 110.81 -5326.2 12144 -17471 -17471 6.1064 7.8006 3.365 3.3027e+05 2024-05-09 07:09:57,120 INFO [main.py:798]
{rank 0/64} MD step = 261900 step time: 00:00:00.366624 Performance: 34.062 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-09 07:10:01,714 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 109.54 -5401.1 12006 -17407 -17407 6.1104 7.8042 3.3664 3.3038e+05 2024-05-09 07:10:40,529 INFO [main.py:798]
{rank 0/64} MD step = 262000 step time: 00:00:00.354832 Performance: 34.064 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-09 07:10:47,168 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 262000 52400 109.39 -5549.4 11989 -17538 -17538 6.113 7.8076 3.3676 3.3052e+05 2024-05-09 07:11:25,373 INFO [main.py:798]
{rank 0/64} MD step = 262100 step time: 00:00:00.407125 Performance: 34.065 ns/day 0.705 hours/ns 1.971 steps/s 2024-05-09 07:11:32,219 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 108.98 -5334.6 11945 -17279 -17279 6.1166 7.8105 3.3677 3.3065e+05 2024-05-09 07:12:09,880 INFO [main.py:798]
{rank 0/64} MD step = 262200 step time: 00:00:00.365298 Performance: 34.067 ns/day 0.704 hours/ns 1.971 steps/s 2024-05-09 07:12:16,555 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 109.88 -5237.3 12044 -17281 -17281 6.1196 7.8147 3.3688 3.3076e+05 2024-05-09 07:12:53,669 INFO [main.py:798]
{rank 0/64} MD step = 262300 step time: 00:00:00.373918 Performance: 34.069 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-09 07:12:59,723 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 109.37 -5549.1 11987 -17536 -17536 6.1227 7.8179 3.3676 3.3093e+05 2024-05-09 07:13:36,027 INFO [main.py:798]
{rank 0/64} MD step = 262400 step time: 00:00:00.363456 Performance: 34.071 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-09 07:13:42,158 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 110.46 -5309.3 12107 -17416 -17416 6.1257 7.8209 3.3677 3.3105e+05 2024-05-09 07:14:21,792 INFO [main.py:798]
{rank 0/64} MD step = 262500 step time: 00:00:00.412174 Performance: 34.072 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-09 07:14:27,521 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 108.76 -5662.1 11920 -17583 -17583 6.1291 7.8241 3.3673 3.3112e+05 2024-05-09 07:15:05,063 INFO [main.py:798]
{rank 0/64} MD step = 262600 step time: 00:00:00.372420 Performance: 34.074 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-09 07:15:11,531 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 110.06 -5273.7 12062 -17336 -17336 6.1324 7.8284 3.3685 3.3128e+05 2024-05-09 07:15:47,989 INFO [main.py:798]
{rank 0/64} MD step = 262700 step time: 00:00:00.356478 Performance: 34.076 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-09 07:15:53,865 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 110.61 -5124.8 12123 -17248 -17248 6.1363 7.8322 3.3693 3.3144e+05 2024-05-09 07:16:33,634 INFO [main.py:798]
{rank 0/64} MD step = 262800 step time: 00:00:00.345204 Performance: 34.077 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-09 07:16:40,834 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 110.71 -5235.2 12134 -17369 -17369 6.1375 7.8365 3.3693 3.3156e+05 2024-05-09 07:17:19,378 INFO [main.py:798]
{rank 0/64} MD step = 262900 step time: 00:00:00.376619 Performance: 34.079 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-09 07:17:23,876 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 109.53 -5289.2 12005 -17294 -17294 6.1402 7.8402 3.3703 3.3167e+05 2024-05-09 07:18:02,357 INFO [main.py:798]
{rank 0/64} MD step = 263000 step time: 00:00:00.363284 Performance: 34.081 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-09 07:18:08,377 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 110.08 -4948.8 12064 -17013 -17013 6.1433 7.8439 3.3713 3.3182e+05 2024-05-09 07:18:45,628 INFO [main.py:798]
{rank 0/64} MD step = 263100 step time: 00:00:00.378741 Performance: 34.083 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-09 07:18:55,424 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 109.54 -5148 12006 -17154 -17154 6.1461 7.8477 3.3718 3.3188e+05 2024-05-09 07:19:33,136 INFO [main.py:798]
{rank 0/64} MD step = 263200 step time: 00:00:00.362411 Performance: 34.083 ns/day 0.704 hours/ns 1.972 steps/s 2024-05-09 07:19:39,294 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 110.24 -5059.7 12082 -17142 -17142 6.1491 7.851 3.3729 3.3199e+05 2024-05-09 07:20:16,866 INFO [main.py:798]
{rank 0/64} MD step = 263300 step time: 00:00:00.361951 Performance: 34.085 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-09 07:20:21,705 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263300 52660 110.51 -4995.3 12112 -17107 -17107 6.154 7.8532 3.3718 3.3212e+05 2024-05-09 07:21:03,170 INFO [main.py:798]
{rank 0/64} MD step = 263400 step time: 00:00:00.379351 Performance: 34.086 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-09 07:21:08,977 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 110.79 -5107.6 12143 -17251 -17251 6.1571 7.8573 3.3734 3.3225e+05 2024-05-09 07:21:46,861 INFO [main.py:798]
{rank 0/64} MD step = 263500 step time: 00:00:00.357317 Performance: 34.088 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-09 07:21:51,956 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 111.12 -5150.5 12179 -17329 -17329 6.1606 7.8603 3.3758 3.3238e+05 2024-05-09 07:22:30,286 INFO [main.py:798]
{rank 0/64} MD step = 263600 step time: 00:00:00.376640 Performance: 34.090 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-09 07:22:36,212 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 263600 52720 110.91 -5313.2 12156 -17469 -17469 6.165 7.8643 3.3792 3.3249e+05 2024-05-09 07:23:13,619 INFO [main.py:798]
{rank 0/64} MD step = 263700 step time: 00:00:00.363771 Performance: 34.092 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-09 07:23:19,512 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 110.12 -5171.9 12069 -17241 -17241 6.1693 7.8647 3.3772 3.3261e+05 2024-05-09 07:23:56,557 INFO [main.py:798]
{rank 0/64} MD step = 263800 step time: 00:00:00.372504 Performance: 34.094 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-09 07:24:01,081 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 108.93 -5313.8 11939 -17253 -17253 6.1732 7.8688 3.3777 3.3274e+05 2024-05-09 07:24:40,978 INFO [main.py:798]
{rank 0/64} MD step = 263900 step time: 00:00:00.377459 Performance: 34.095 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-09 07:24:47,099 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 110.35 -5434.2 12095 -17529 -17529 6.176 7.871 3.3751 3.3282e+05 2024-05-09 07:25:24,521 INFO [main.py:798]
{rank 0/64} MD step = 264000 step time: 00:00:00.383245 Performance: 34.097 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-09 07:25:30,637 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 108 -5652.3 11837 -17489 -17489 6.179 7.8742 3.3755 3.3293e+05 2024-05-09 07:26:10,063 INFO [main.py:798]
{rank 0/64} MD step = 264100 step time: 00:00:00.339294 Performance: 34.098 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-09 07:26:15,607 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 109.79 -5426.7 12033 -17460 -17460 6.1829 7.8784 3.3786 3.3306e+05 2024-05-09 07:26:53,474 INFO [main.py:798]
{rank 0/64} MD step = 264200 step time: 00:00:00.353592 Performance: 34.100 ns/day 0.704 hours/ns 1.973 steps/s 2024-05-09 07:26:59,352 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 111.23 -5046.7 12191 -17238 -17238 6.1866 7.8817 3.3809 3.3319e+05 2024-05-09 07:27:36,405 INFO [main.py:798]
{rank 0/64} MD step = 264300 step time: 00:00:00.401102 Performance: 34.102 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-09 07:27:42,632 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 110.07 -5518 12064 -17582 -17582 6.19 7.8853 3.3816 3.3328e+05 2024-05-09 07:28:20,480 INFO [main.py:798]
{rank 0/64} MD step = 264400 step time: 00:00:00.369721 Performance: 34.104 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-09 07:28:25,207 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 109.05 -5579.2 11952 -17531 -17531 6.1928 7.8884 3.3834 3.3339e+05 2024-05-09 07:29:04,788 INFO [main.py:798]
{rank 0/64} MD step = 264500 step time: 00:00:00.342897 Performance: 34.106 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-09 07:29:12,190 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 111.13 -5376.6 12180 -17557 -17557 6.1967 7.8939 3.3849 3.335e+05 2024-05-09 07:29:50,880 INFO [main.py:798]
{rank 0/64} MD step = 264600 step time: 00:00:00.373892 Performance: 34.107 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-09 07:29:57,230 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 108.49 -5522.8 11891 -17414 -17414 6.1997 7.8974 3.3863 3.3362e+05 2024-05-09 07:30:35,529 INFO [main.py:798]
{rank 0/64} MD step = 264700 step time: 00:00:00.361284 Performance: 34.108 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-09 07:30:40,264 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 109.32 -5378.5 11981 -17360 -17360 6.2025 7.9007 3.3867 3.3376e+05 2024-05-09 07:31:19,577 INFO [main.py:798]
{rank 0/64} MD step = 264800 step time: 00:00:00.410468 Performance: 34.110 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-09 07:31:25,723 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 109.29 -5304.5 11978 -17283 -17283 6.2035 7.9039 3.3878 3.3387e+05 2024-05-09 07:32:04,430 INFO [main.py:798]
{rank 0/64} MD step = 264900 step time: 00:00:00.370469 Performance: 34.111 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-09 07:32:09,912 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 110.09 -5156.4 12066 -17222 -17222 6.2048 7.9068 3.3883 3.34e+05 2024-05-09 07:32:48,199 INFO [main.py:798]
{rank 0/64} MD step = 265000 step time: 00:00:00.378051 Performance: 34.113 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-09 07:32:54,123 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 110.31 -5134.1 12090 -17224 -17224 6.2062 7.909 3.389 3.3413e+05 2024-05-09 07:33:32,468 INFO [main.py:798]
{rank 0/64} MD step = 265100 step time: 00:00:00.391417 Performance: 34.115 ns/day 0.704 hours/ns 1.974 steps/s 2024-05-09 07:33:38,802 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 110.77 -5192 12141 -17333 -17333 6.2089 7.9113 3.3904 3.3425e+05 2024-05-09 07:34:16,879 INFO [main.py:798]
{rank 0/64} MD step = 265200 step time: 00:00:00.368344 Performance: 34.116 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-09 07:34:22,165 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 110.76 -5250.4 12140 -17390 -17390 6.2106 7.9151 3.3921 3.3439e+05 2024-05-09 07:34:59,871 INFO [main.py:798]
{rank 0/64} MD step = 265300 step time: 00:00:00.369284 Performance: 34.118 ns/day 0.703 hours/ns 1.974 steps/s 2024-05-09 07:35:05,432 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 109.85 -5268 12040 -17308 -17308 6.214 7.9164 3.3933 3.3449e+05 2024-05-09 07:35:45,219 INFO [main.py:798]
{rank 0/64} MD step = 265400 step time: 00:00:00.421014 Performance: 34.120 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-09 07:35:50,226 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 108.25 -5511.3 11864 -17376 -17376 6.2166 7.9179 3.3936 3.3462e+05 2024-05-09 07:36:32,052 INFO [main.py:798]
{rank 0/64} MD step = 265500 step time: 00:00:00.397484 Performance: 34.121 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-09 07:36:37,685 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 265500 53100 109.72 -5355.9 12026 -17382 -17382 6.2191 7.921 3.3962 3.3473e+05 2024-05-09 07:37:15,206 INFO [main.py:798]
{rank 0/64} MD step = 265600 step time: 00:00:00.413029 Performance: 34.123 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-09 07:37:20,828 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 111.33 -5030.5 12201 -17232 -17232 6.221 7.9245 3.3976 3.3488e+05 2024-05-09 07:37:58,392 INFO [main.py:798]
{rank 0/64} MD step = 265700 step time: 00:00:00.394740 Performance: 34.124 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-09 07:38:05,589 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 110.34 -5222.4 12093 -17315 -17315 6.2238 7.9267 3.3989 3.3502e+05 2024-05-09 07:38:43,170 INFO [main.py:798]
{rank 0/64} MD step = 265800 step time: 00:00:00.379952 Performance: 34.126 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-09 07:38:49,493 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 111.27 -4927.7 12195 -17123 -17123 6.229 7.9289 3.4006 3.3517e+05 2024-05-09 07:39:25,882 INFO [main.py:798]
{rank 0/64} MD step = 265900 step time: 00:00:00.381120 Performance: 34.128 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-09 07:39:32,421 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 108.7 -5453.3 11914 -17368 -17368 6.2328 7.931 3.4023 3.3531e+05 2024-05-09 07:40:10,185 INFO [main.py:798]
{rank 0/64} MD step = 266000 step time: 00:00:00.391519 Performance: 34.130 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-09 07:40:14,069 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 109.11 -5410 11958 -17368 -17368 6.2371 7.9336 3.4047 3.3539e+05 2024-05-09 07:40:55,613 INFO [main.py:798]
{rank 0/64} MD step = 266100 step time: 00:00:00.399121 Performance: 34.131 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-09 07:41:01,426 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 109.56 -5233.5 12008 -17242 -17242 6.2406 7.9375 3.4051 3.3557e+05 2024-05-09 07:41:39,396 INFO [main.py:798]
{rank 0/64} MD step = 266200 step time: 00:00:00.354172 Performance: 34.133 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-09 07:41:50,718 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 109.77 -5161.7 12031 -17193 -17193 6.2424 7.9403 3.4063 3.3565e+05 2024-05-09 07:42:28,115 INFO [main.py:798]
{rank 0/64} MD step = 266300 step time: 00:00:00.372568 Performance: 34.133 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-09 07:42:33,378 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 110.32 -5354.7 12091 -17446 -17446 6.244 7.9433 3.4082 3.3578e+05 2024-05-09 07:43:11,258 INFO [main.py:798]
{rank 0/64} MD step = 266400 step time: 00:00:00.367011 Performance: 34.135 ns/day 0.703 hours/ns 1.975 steps/s 2024-05-09 07:43:16,454 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 109.14 -5539.8 11962 -17501 -17501 6.2454 7.9478 3.4104 3.359e+05 2024-05-09 07:43:52,622 INFO [main.py:798]
{rank 0/64} MD step = 266500 step time: 00:00:00.412921 Performance: 34.137 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:43:58,759 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 108.8 -5484.3 11925 -17409 -17409 6.2469 7.9508 3.4119 3.3607e+05 2024-05-09 07:44:39,919 INFO [main.py:798]
{rank 0/64} MD step = 266600 step time: 00:00:00.362569 Performance: 34.138 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:44:45,290 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 109.05 -5434.9 11952 -17387 -17387 6.2487 7.9521 3.4158 3.3619e+05 2024-05-09 07:45:24,101 INFO [main.py:798]
{rank 0/64} MD step = 266700 step time: 00:00:00.366281 Performance: 34.140 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:45:30,304 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 111.05 -5271.1 12171 -17443 -17443 6.2501 7.955 3.4172 3.363e+05 2024-05-09 07:46:08,530 INFO [main.py:798]
{rank 0/64} MD step = 266800 step time: 00:00:00.424172 Performance: 34.141 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:46:15,276 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 110.21 -5257.3 12079 -17337 -17337 6.2526 7.9573 3.4199 3.3645e+05 2024-05-09 07:46:56,714 INFO [main.py:798]
{rank 0/64} MD step = 266900 step time: 00:00:00.398515 Performance: 34.142 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:47:04,013 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 110.48 -5399.8 12109 -17509 -17509 6.2549 7.9606 3.4227 3.3661e+05 2024-05-09 07:47:41,268 INFO [main.py:798]
{rank 0/64} MD step = 267000 step time: 00:00:00.390922 Performance: 34.143 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:47:47,474 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 109.23 -5458 11972 -17430 -17430 6.2567 7.9633 3.4259 3.3671e+05 2024-05-09 07:48:24,692 INFO [main.py:798]
{rank 0/64} MD step = 267100 step time: 00:00:00.412359 Performance: 34.145 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:48:30,104 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 110.38 -5399.8 12098 -17498 -17498 6.2593 7.9649 3.4279 3.3681e+05 2024-05-09 07:49:07,757 INFO [main.py:798]
{rank 0/64} MD step = 267200 step time: 00:00:00.399576 Performance: 34.147 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:49:15,068 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 110.82 -5451.7 12146 -17597 -17597 6.2617 7.9657 3.4284 3.3696e+05 2024-05-09 07:49:52,325 INFO [main.py:798]
{rank 0/64} MD step = 267300 step time: 00:00:00.364418 Performance: 34.149 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:49:58,498 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 108.15 -5613.7 11853 -17467 -17467 6.2652 7.9689 3.4302 3.371e+05 2024-05-09 07:50:36,227 INFO [main.py:798]
{rank 0/64} MD step = 267400 step time: 00:00:00.347975 Performance: 34.150 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:50:43,294 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 107.99 -5572.2 11836 -17408 -17408 6.2667 7.971 3.434 3.3721e+05 2024-05-09 07:51:23,249 INFO [main.py:798]
{rank 0/64} MD step = 267500 step time: 00:00:00.390103 Performance: 34.151 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:51:31,210 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 108.71 -5520.4 11915 -17435 -17435 6.2687 7.9732 3.4369 3.3731e+05 2024-05-09 07:52:07,261 INFO [main.py:798]
{rank 0/64} MD step = 267600 step time: 00:00:00.399384 Performance: 34.153 ns/day 0.703 hours/ns 1.976 steps/s 2024-05-09 07:52:13,238 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 111.13 -5022.1 12181 -17203 -17203 6.2701 7.9759 3.4391 3.3745e+05 2024-05-09 07:52:50,304 INFO [main.py:798]
{rank 0/64} MD step = 267700 step time: 00:00:00.372016 Performance: 34.155 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-09 07:52:56,052 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 109.6 -5307.1 12012 -17319 -17319 6.2744 7.9779 3.4416 3.3754e+05 2024-05-09 07:53:34,429 INFO [main.py:798]
{rank 0/64} MD step = 267800 step time: 00:00:00.364262 Performance: 34.156 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-09 07:53:40,193 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 110.11 -5348 12068 -17416 -17416 6.2754 7.9807 3.4438 3.3768e+05 2024-05-09 07:54:17,662 INFO [main.py:798]
{rank 0/64} MD step = 267900 step time: 00:00:00.361716 Performance: 34.158 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-09 07:54:23,431 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 110.48 -5281 12109 -17390 -17390 6.2781 7.9843 3.4448 3.3778e+05 2024-05-09 07:55:01,789 INFO [main.py:798]
{rank 0/64} MD step = 268000 step time: 00:00:00.348273 Performance: 34.160 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-09 07:55:07,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268000 53600 109.62 -5607.9 12015 -17623 -17623 6.279 7.9843 3.4473 3.3788e+05 2024-05-09 07:55:48,321 INFO [main.py:798]
{rank 0/64} MD step = 268100 step time: 00:00:00.378450 Performance: 34.161 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-09 07:55:53,301 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 110.65 -5364.5 12128 -17492 -17492 6.2838 7.9853 3.4487 3.3804e+05 2024-05-09 07:56:31,505 INFO [main.py:798]
{rank 0/64} MD step = 268200 step time: 00:00:00.377790 Performance: 34.163 ns/day 0.703 hours/ns 1.977 steps/s 2024-05-09 07:56:35,940 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 110.54 -5501.8 12115 -17617 -17617 6.2856 7.9887 3.4485 3.3816e+05 2024-05-09 07:57:14,419 INFO [main.py:798]
{rank 0/64} MD step = 268300 step time: 00:00:00.358324 Performance: 34.165 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-09 07:57:20,437 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 109.1 -5603.8 11957 -17561 -17561 6.2874 7.9899 3.4496 3.383e+05 2024-05-09 07:57:57,819 INFO [main.py:798]
{rank 0/64} MD step = 268400 step time: 00:00:00.378140 Performance: 34.167 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-09 07:58:04,041 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 108.29 -5739.5 11869 -17608 -17608 6.2905 7.9909 3.4509 3.3839e+05 2024-05-09 07:58:42,061 INFO [main.py:798]
{rank 0/64} MD step = 268500 step time: 00:00:00.385019 Performance: 34.168 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-09 07:58:48,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 268500 53700 109.4 -5420.5 11991 -17411 -17411 6.2909 7.9932 3.4507 3.3857e+05 2024-05-09 07:59:26,368 INFO [main.py:798]
{rank 0/64} MD step = 268600 step time: 00:00:00.399068 Performance: 34.170 ns/day 0.702 hours/ns 1.977 steps/s 2024-05-09 07:59:31,975 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 106.3 -5761 11650 -17411 -17411 6.2951 7.9952 3.4534 3.3868e+05 2024-05-09 08:00:09,333 INFO [main.py:798]
{rank 0/64} MD step = 268700 step time: 00:00:00.355418 Performance: 34.172 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:00:15,646 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 110.14 -5394.5 12072 -17466 -17466 6.2979 7.998 3.4548 3.3878e+05 2024-05-09 08:00:53,613 INFO [main.py:798]
{rank 0/64} MD step = 268800 step time: 00:00:00.402835 Performance: 34.173 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:00:59,466 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 109.71 -5429 12024 -17453 -17453 6.3033 8.0018 3.4563 3.3887e+05 2024-05-09 08:01:37,309 INFO [main.py:798]
{rank 0/64} MD step = 268900 step time: 00:00:00.342709 Performance: 34.175 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:01:43,012 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 108.81 -5298.3 11926 -17224 -17224 6.3047 8.0029 3.4574 3.3902e+05 2024-05-09 08:02:21,106 INFO [main.py:798]
{rank 0/64} MD step = 269000 step time: 00:00:00.371242 Performance: 34.177 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:02:26,881 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 109.12 -5449.2 11960 -17409 -17409 6.3083 8.006 3.4587 3.3911e+05 2024-05-09 08:03:05,158 INFO [main.py:798]
{rank 0/64} MD step = 269100 step time: 00:00:00.348110 Performance: 34.178 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:03:10,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269100 53820 108.41 -5568.4 11881 -17450 -17450 6.3118 8.008 3.4585 3.3921e+05 2024-05-09 08:03:50,371 INFO [main.py:798]
{rank 0/64} MD step = 269200 step time: 00:00:00.357459 Performance: 34.180 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:03:56,478 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 269200 53840 110.38 -5447.4 12098 -17545 -17545 6.3138 8.0115 3.4587 3.3932e+05 2024-05-09 08:04:34,301 INFO [main.py:798]
{rank 0/64} MD step = 269300 step time: 00:00:00.355417 Performance: 34.181 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:04:45,116 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 109.57 -5506 12009 -17515 -17515 6.3166 8.0144 3.4599 3.3942e+05 2024-05-09 08:05:24,320 INFO [main.py:798]
{rank 0/64} MD step = 269400 step time: 00:00:00.413306 Performance: 34.181 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:05:29,287 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 110.6 -5419.5 12122 -17541 -17541 6.3208 8.0179 3.4613 3.3954e+05 2024-05-09 08:06:09,633 INFO [main.py:798]
{rank 0/64} MD step = 269500 step time: 00:00:00.361180 Performance: 34.183 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:06:17,099 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 110.13 -5446.4 12070 -17517 -17517 6.3244 8.0196 3.4623 3.397e+05 2024-05-09 08:06:54,486 INFO [main.py:798]
{rank 0/64} MD step = 269600 step time: 00:00:00.359977 Performance: 34.184 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:07:00,719 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 109.34 -5457.2 11984 -17441 -17441 6.3293 8.0219 3.4615 3.398e+05 2024-05-09 08:07:38,483 INFO [main.py:798]
{rank 0/64} MD step = 269700 step time: 00:00:00.360592 Performance: 34.186 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:07:46,120 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 109.14 -5479.6 11962 -17442 -17442 6.33 8.0235 3.4643 3.3993e+05 2024-05-09 08:08:23,761 INFO [main.py:798]
{rank 0/64} MD step = 269800 step time: 00:00:00.376576 Performance: 34.187 ns/day 0.702 hours/ns 1.978 steps/s 2024-05-09 08:08:30,746 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 110.17 -5468.5 12075 -17543 -17543 6.3317 8.0243 3.4672 3.4004e+05 2024-05-09 08:09:06,433 INFO [main.py:798]
{rank 0/64} MD step = 269900 step time: 00:00:00.382366 Performance: 34.189 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:09:12,807 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 112.17 -5434.1 12294 -17728 -17728 6.3346 8.0274 3.469 3.4015e+05 2024-05-09 08:09:51,583 INFO [main.py:798]
{rank 0/64} MD step = 270000 step time: 00:00:00.380382 Performance: 34.190 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:09:56,786 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 109.24 -5543 11973 -17516 -17516 6.3366 8.0281 3.4701 3.403e+05 2024-05-09 08:10:38,791 INFO [main.py:798]
{rank 0/64} MD step = 270100 step time: 00:00:00.387387 Performance: 34.191 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:10:44,448 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 110.07 -5576.7 12064 -17641 -17641 6.3391 8.0304 3.4701 3.4042e+05 2024-05-09 08:11:22,658 INFO [main.py:798]
{rank 0/64} MD step = 270200 step time: 00:00:00.341428 Performance: 34.193 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:11:28,959 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 108.96 -5758.7 11942 -17701 -17701 6.3426 8.0317 3.4716 3.4053e+05 2024-05-09 08:12:06,923 INFO [main.py:798]
{rank 0/64} MD step = 270300 step time: 00:00:00.370092 Performance: 34.195 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:12:11,298 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 110.37 -5491.1 12097 -17588 -17588 6.3438 8.0337 3.4734 3.4064e+05 2024-05-09 08:12:50,956 INFO [main.py:798]
{rank 0/64} MD step = 270400 step time: 00:00:00.366422 Performance: 34.196 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:12:56,964 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 110.85 -5541.9 12149 -17691 -17691 6.3467 8.0365 3.4756 3.4072e+05 2024-05-09 08:13:32,849 INFO [main.py:798]
{rank 0/64} MD step = 270500 step time: 00:00:00.371460 Performance: 34.198 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:13:39,540 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270500 54100 109.79 -5794.4 12033 -17827 -17827 6.3501 8.0393 3.4787 3.408e+05 2024-05-09 08:14:19,710 INFO [main.py:798]
{rank 0/64} MD step = 270600 step time: 00:00:00.388991 Performance: 34.199 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:14:26,583 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 110.67 -5434.5 12129 -17564 -17564 6.3541 8.0394 3.4807 3.4092e+05 2024-05-09 08:15:05,288 INFO [main.py:798]
{rank 0/64} MD step = 270700 step time: 00:00:00.394904 Performance: 34.201 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:15:11,548 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 108.14 -5605.2 11853 -17458 -17458 6.3579 8.0413 3.4827 3.4107e+05 2024-05-09 08:15:49,088 INFO [main.py:798]
{rank 0/64} MD step = 270800 step time: 00:00:00.398436 Performance: 34.202 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:15:54,511 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 109.66 -5479.4 12019 -17498 -17498 6.3597 8.0461 3.4838 3.4117e+05 2024-05-09 08:16:31,514 INFO [main.py:798]
{rank 0/64} MD step = 270900 step time: 00:00:00.349933 Performance: 34.204 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:16:36,224 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 270900 54180 109.8 -5604.4 12034 -17638 -17638 6.3614 8.0497 3.4871 3.413e+05 2024-05-09 08:17:16,190 INFO [main.py:798]
{rank 0/64} MD step = 271000 step time: 00:00:00.386355 Performance: 34.206 ns/day 0.702 hours/ns 1.979 steps/s 2024-05-09 08:17:21,798 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 110.02 -5551.2 12059 -17610 -17610 6.3646 8.0514 3.4894 3.4139e+05 2024-05-09 08:18:00,196 INFO [main.py:798]
{rank 0/64} MD step = 271100 step time: 00:00:00.421854 Performance: 34.207 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-09 08:18:06,479 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 110.3 -5324.7 12089 -17414 -17414 6.368 8.0516 3.4919 3.4153e+05 2024-05-09 08:18:44,833 INFO [main.py:798]
{rank 0/64} MD step = 271200 step time: 00:00:00.383945 Performance: 34.209 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-09 08:18:49,036 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 111.49 -5134.7 12220 -17354 -17354 6.3712 8.0542 3.4937 3.4168e+05 2024-05-09 08:19:27,808 INFO [main.py:798]
{rank 0/64} MD step = 271300 step time: 00:00:00.388531 Performance: 34.211 ns/day 0.702 hours/ns 1.980 steps/s 2024-05-09 08:19:33,955 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 108.43 -5453 11884 -17337 -17337 6.3745 8.0566 3.495 3.4181e+05 2024-05-09 08:20:10,733 INFO [main.py:798]
{rank 0/64} MD step = 271400 step time: 00:00:00.385288 Performance: 34.213 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-09 08:20:16,728 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271400 54280 110.2 -5363.7 12079 -17442 -17442 6.3798 8.0568 3.4938 3.4191e+05 2024-05-09 08:20:57,301 INFO [main.py:798]
{rank 0/64} MD step = 271500 step time: 00:00:00.371209 Performance: 34.214 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-09 08:21:03,919 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 109.29 -5562.3 11979 -17541 -17541 6.3818 8.058 3.4945 3.4205e+05 2024-05-09 08:21:42,663 INFO [main.py:798]
{rank 0/64} MD step = 271600 step time: 00:00:00.399926 Performance: 34.215 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-09 08:21:50,626 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 110.62 -5386.7 12124 -17511 -17511 6.3854 8.0604 3.4957 3.4217e+05 2024-05-09 08:22:33,622 INFO [main.py:798]
{rank 0/64} MD step = 271700 step time: 00:00:00.383237 Performance: 34.215 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-09 08:22:39,900 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 110.65 -5423.6 12127 -17551 -17551 6.3878 8.0616 3.4963 3.4229e+05 2024-05-09 08:23:17,757 INFO [main.py:798]
{rank 0/64} MD step = 271800 step time: 00:00:00.386981 Performance: 34.216 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-09 08:23:22,457 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 109.93 -5418.8 12049 -17467 -17467 6.3911 8.0651 3.4966 3.4237e+05 2024-05-09 08:24:00,801 INFO [main.py:798]
{rank 0/64} MD step = 271900 step time: 00:00:00.379526 Performance: 34.218 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-09 08:24:07,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 271900 54380 109.56 -5510.1 12008 -17518 -17518 6.3958 8.0669 3.4973 3.4249e+05 2024-05-09 08:24:44,488 INFO [main.py:798]
{rank 0/64} MD step = 272000 step time: 00:00:00.366724 Performance: 34.220 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-09 08:24:50,048 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 110.51 -5678.7 12113 -17791 -17791 6.3989 8.0694 3.4967 3.4258e+05 2024-05-09 08:25:28,059 INFO [main.py:798]
{rank 0/64} MD step = 272100 step time: 00:00:00.394587 Performance: 34.222 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-09 08:25:36,748 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 110.27 -5573.1 12086 -17659 -17659 6.401 8.0723 3.4983 3.4274e+05 2024-05-09 08:26:15,340 INFO [main.py:798]
{rank 0/64} MD step = 272200 step time: 00:00:00.364188 Performance: 34.222 ns/day 0.701 hours/ns 1.980 steps/s 2024-05-09 08:26:21,940 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 110.66 -5545 12129 -17674 -17674 6.4044 8.0743 3.4986 3.4285e+05 2024-05-09 08:26:59,145 INFO [main.py:798]
{rank 0/64} MD step = 272300 step time: 00:00:00.409821 Performance: 34.224 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:27:06,020 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 272300 54460 111.35 -5628.3 12204 -17832 -17832 6.4067 8.077 3.4997 3.4292e+05 2024-05-09 08:27:42,784 INFO [main.py:798]
{rank 0/64} MD step = 272400 step time: 00:00:00.365209 Performance: 34.226 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:27:48,955 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 110.91 -5717 12156 -17873 -17873 6.4084 8.0791 3.4978 3.4306e+05 2024-05-09 08:28:26,673 INFO [main.py:798]
{rank 0/64} MD step = 272500 step time: 00:00:00.398596 Performance: 34.227 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:28:33,569 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 110.15 -5923.5 12073 -17996 -17996 6.4114 8.0801 3.4992 3.4318e+05 2024-05-09 08:29:12,297 INFO [main.py:798]
{rank 0/64} MD step = 272600 step time: 00:00:00.390711 Performance: 34.229 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:29:17,339 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 109.41 -5800.8 11992 -17792 -17792 6.4143 8.0835 3.5024 3.4334e+05 2024-05-09 08:29:56,280 INFO [main.py:798]
{rank 0/64} MD step = 272700 step time: 00:00:00.366483 Performance: 34.230 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:30:07,570 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 110.3 -5812.3 12089 -17901 -17901 6.4192 8.0858 3.5004 3.4345e+05 2024-05-09 08:30:45,011 INFO [main.py:798]
{rank 0/64} MD step = 272800 step time: 00:00:00.372041 Performance: 34.231 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:30:50,931 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 109.86 -5697.2 12041 -17738 -17738 6.4232 8.0876 3.4995 3.4361e+05 2024-05-09 08:31:28,572 INFO [main.py:798]
{rank 0/64} MD step = 272900 step time: 00:00:00.335676 Performance: 34.232 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:31:35,453 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 110.37 -5621.7 12096 -17718 -17718 6.4273 8.0905 3.5002 3.4376e+05 2024-05-09 08:32:15,867 INFO [main.py:798]
{rank 0/64} MD step = 273000 step time: 00:00:00.380638 Performance: 34.233 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:32:21,873 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 109.51 -5867.2 12003 -17870 -17870 6.4298 8.0915 3.5018 3.4385e+05 2024-05-09 08:32:59,460 INFO [main.py:798]
{rank 0/64} MD step = 273100 step time: 00:00:00.372734 Performance: 34.235 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:33:05,740 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 108.92 -5936 11938 -17874 -17874 6.4342 8.0941 3.5011 3.4399e+05 2024-05-09 08:33:44,531 INFO [main.py:798]
{rank 0/64} MD step = 273200 step time: 00:00:00.401634 Performance: 34.236 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:33:51,472 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 110.84 -5656 12148 -17804 -17804 6.4385 8.0969 3.5025 3.441e+05 2024-05-09 08:34:30,017 INFO [main.py:798]
{rank 0/64} MD step = 273300 step time: 00:00:00.393167 Performance: 34.237 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:34:35,176 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 110.84 -5550 12149 -17699 -17699 6.4461 8.0962 3.502 3.4423e+05 2024-05-09 08:35:13,713 INFO [main.py:798]
{rank 0/64} MD step = 273400 step time: 00:00:00.396856 Performance: 34.239 ns/day 0.701 hours/ns 1.981 steps/s 2024-05-09 08:35:20,543 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273400 54680 110.23 -5665.1 12081 -17746 -17746 6.4488 8.0976 3.5022 3.4433e+05 2024-05-09 08:35:57,639 INFO [main.py:798]
{rank 0/64} MD step = 273500 step time: 00:00:00.401651 Performance: 34.241 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:36:04,550 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 273500 54700 111.84 -5474.3 12258 -17732 -17732 6.451 8.101 3.5021 3.4453e+05 2024-05-09 08:36:41,143 INFO [main.py:798]
{rank 0/64} MD step = 273600 step time: 00:00:00.370176 Performance: 34.242 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:36:45,167 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 109.03 -5717.9 11950 -17668 -17668 6.4546 8.1023 3.5025 3.4464e+05 2024-05-09 08:37:23,851 INFO [main.py:798]
{rank 0/64} MD step = 273700 step time: 00:00:00.360548 Performance: 34.244 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:37:29,526 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 111.99 -5253.6 12274 -17527 -17527 6.459 8.1019 3.5019 3.4478e+05 2024-05-09 08:38:09,619 INFO [main.py:798]
{rank 0/64} MD step = 273800 step time: 00:00:00.385074 Performance: 34.246 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:38:15,429 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 109.4 -5839.2 11991 -17830 -17830 6.4637 8.1031 3.502 3.4488e+05 2024-05-09 08:38:52,938 INFO [main.py:798]
{rank 0/64} MD step = 273900 step time: 00:00:00.384441 Performance: 34.247 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:39:01,684 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 110.96 -5508.1 12161 -17669 -17669 6.4667 8.1042 3.5032 3.4505e+05 2024-05-09 08:39:39,274 INFO [main.py:798]
{rank 0/64} MD step = 274000 step time: 00:00:00.369219 Performance: 34.248 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:39:45,320 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 111.23 -5599.7 12191 -17791 -17791 6.471 8.1045 3.502 3.4518e+05 2024-05-09 08:40:22,846 INFO [main.py:798]
{rank 0/64} MD step = 274100 step time: 00:00:00.393377 Performance: 34.250 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:40:34,494 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 274100 54820 110.35 -5540.5 12095 -17635 -17635 6.4751 8.1087 3.5015 3.4527e+05 2024-05-09 08:41:10,886 INFO [main.py:798]
{rank 0/64} MD step = 274200 step time: 00:00:00.391582 Performance: 34.251 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:41:18,431 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 109.87 -5560.9 12042 -17603 -17603 6.4762 8.1107 3.5013 3.4543e+05 2024-05-09 08:41:58,385 INFO [main.py:798]
{rank 0/64} MD step = 274300 step time: 00:00:00.358544 Performance: 34.251 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:42:05,339 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 109.39 -5894.5 11989 -17884 -17884 6.4798 8.1119 3.5003 3.4558e+05 2024-05-09 08:42:44,375 INFO [main.py:798]
{rank 0/64} MD step = 274400 step time: 00:00:00.365051 Performance: 34.252 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:42:48,705 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 109.18 -5843.5 11967 -17810 -17810 6.4841 8.112 3.5 3.457e+05 2024-05-09 08:43:28,174 INFO [main.py:798]
{rank 0/64} MD step = 274500 step time: 00:00:00.389318 Performance: 34.254 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:43:34,063 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 111.11 -5479.3 12177 -17657 -17657 6.4869 8.1135 3.5005 3.4584e+05 2024-05-09 08:44:12,847 INFO [main.py:798]
{rank 0/64} MD step = 274600 step time: 00:00:00.383537 Performance: 34.256 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:44:19,137 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 110.07 -5421.7 12064 -17486 -17486 6.4903 8.1125 3.4998 3.4599e+05 2024-05-09 08:44:56,233 INFO [main.py:798]
{rank 0/64} MD step = 274700 step time: 00:00:00.384491 Performance: 34.257 ns/day 0.701 hours/ns 1.982 steps/s 2024-05-09 08:45:01,147 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 110.21 -5681.9 12079 -17761 -17761 6.4925 8.1117 3.4999 3.4608e+05 2024-05-09 08:45:40,468 INFO [main.py:798]
{rank 0/64} MD step = 274800 step time: 00:00:00.401110 Performance: 34.259 ns/day 0.701 hours/ns 1.983 steps/s 2024-05-09 08:45:48,763 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 109.12 -5720.5 11960 -17680 -17680 6.4968 8.1133 3.5016 3.462e+05 2024-05-09 08:46:25,293 INFO [main.py:798]
{rank 0/64} MD step = 274900 step time: 00:00:00.352669 Performance: 34.260 ns/day 0.701 hours/ns 1.983 steps/s 2024-05-09 08:46:32,487 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 110.66 -5605.4 12128 -17733 -17733 6.5029 8.1147 3.4986 3.4635e+05 2024-05-09 08:47:10,683 INFO [main.py:798]
{rank 0/64} MD step = 275000 step time: 00:00:00.348481 Performance: 34.261 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-09 08:47:17,529 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 109.16 -5694.5 11964 -17658 -17658 6.5048 8.1163 3.4976 3.4652e+05 2024-05-09 08:47:54,834 INFO [main.py:798]
{rank 0/64} MD step = 275100 step time: 00:00:00.350911 Performance: 34.263 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-09 08:48:01,189 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 108.31 -5788.3 11870 -17659 -17659 6.5091 8.1193 3.4992 3.4663e+05 2024-05-09 08:48:39,993 INFO [main.py:798]
{rank 0/64} MD step = 275200 step time: 00:00:00.370880 Performance: 34.264 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-09 08:48:46,160 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275200 55040 108.97 -5655.6 11943 -17599 -17599 6.5135 8.1201 3.4983 3.4678e+05 2024-05-09 08:49:26,332 INFO [main.py:798]
{rank 0/64} MD step = 275300 step time: 00:00:00.411921 Performance: 34.265 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-09 08:49:32,884 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 109.19 -5663.3 11968 -17631 -17631 6.5185 8.1219 3.4988 3.469e+05 2024-05-09 08:50:10,579 INFO [main.py:798]
{rank 0/64} MD step = 275400 step time: 00:00:00.397094 Performance: 34.267 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-09 08:50:16,428 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 109.46 -5542.4 11997 -17540 -17540 6.5224 8.1226 3.499 3.4699e+05 2024-05-09 08:50:53,917 INFO [main.py:798]
{rank 0/64} MD step = 275500 step time: 00:00:00.388224 Performance: 34.269 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-09 08:51:02,752 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 110.42 -5735.4 12102 -17837 -17837 6.5273 8.1278 3.4988 3.4709e+05 2024-05-09 08:51:40,899 INFO [main.py:798]
{rank 0/64} MD step = 275600 step time: 00:00:00.381970 Performance: 34.269 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-09 08:51:46,157 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 110.32 -5772.6 12091 -17864 -17864 6.5329 8.1307 3.5007 3.4723e+05 2024-05-09 08:52:27,015 INFO [main.py:798]
{rank 0/64} MD step = 275700 step time: 00:00:00.364757 Performance: 34.271 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-09 08:52:33,809 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 110.7 -5574.5 12133 -17708 -17708 6.5385 8.1331 3.5015 3.4737e+05 2024-05-09 08:53:10,106 INFO [main.py:798]
{rank 0/64} MD step = 275800 step time: 00:00:00.352878 Performance: 34.272 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-09 08:53:25,449 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 109.93 -5721.6 12048 -17770 -17770 6.5422 8.1361 3.5013 3.4752e+05 2024-05-09 08:54:01,314 INFO [main.py:798]
{rank 0/64} MD step = 275900 step time: 00:00:00.383017 Performance: 34.272 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-09 08:54:06,982 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 275900 55180 108.65 -5894.9 11908 -17803 -17803 6.5447 8.138 3.5014 3.4761e+05 2024-05-09 08:54:44,582 INFO [main.py:798]
{rank 0/64} MD step = 276000 step time: 00:00:00.397933 Performance: 34.274 ns/day 0.700 hours/ns 1.983 steps/s 2024-05-09 08:54:50,599 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 109.25 -5730.8 11974 -17705 -17705 6.5486 8.1399 3.504 3.4776e+05 2024-05-09 08:55:29,736 INFO [main.py:798]
{rank 0/64} MD step = 276100 step time: 00:00:00.360186 Performance: 34.275 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 08:55:35,709 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 110.09 -5572.9 12066 -17639 -17639 6.5528 8.1418 3.5034 3.4786e+05 2024-05-09 08:56:13,334 INFO [main.py:798]
{rank 0/64} MD step = 276200 step time: 00:00:00.363345 Performance: 34.277 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 08:56:19,030 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 108.49 -5692.6 11891 -17583 -17583 6.5574 8.1424 3.5026 3.48e+05 2024-05-09 08:56:56,620 INFO [main.py:798]
{rank 0/64} MD step = 276300 step time: 00:00:00.372107 Performance: 34.279 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 08:57:01,651 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 109.9 -5782.2 12045 -17827 -17827 6.5609 8.1451 3.502 3.4808e+05 2024-05-09 08:57:39,168 INFO [main.py:798]
{rank 0/64} MD step = 276400 step time: 00:00:00.362864 Performance: 34.281 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 08:57:43,170 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276400 55280 111.48 -5554.2 12218 -17773 -17773 6.565 8.1466 3.5014 3.4819e+05 2024-05-09 08:58:23,813 INFO [main.py:798]
{rank 0/64} MD step = 276500 step time: 00:00:00.352379 Performance: 34.282 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 08:58:29,829 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 110.8 -5719.7 12144 -17864 -17864 6.5692 8.1495 3.5005 3.4833e+05 2024-05-09 08:59:08,667 INFO [main.py:798]
{rank 0/64} MD step = 276600 step time: 00:00:00.372195 Performance: 34.283 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 08:59:15,319 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 111.38 -5616.8 12207 -17824 -17824 6.5718 8.1509 3.5011 3.4842e+05 2024-05-09 08:59:54,289 INFO [main.py:798]
{rank 0/64} MD step = 276700 step time: 00:00:00.333413 Performance: 34.285 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 09:00:00,858 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 111.06 -5729.6 12173 -17902 -17902 6.5747 8.153 3.5016 3.4854e+05 2024-05-09 09:00:38,022 INFO [main.py:798]
{rank 0/64} MD step = 276800 step time: 00:00:00.383837 Performance: 34.286 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 09:00:47,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 276800 55360 110.63 -5562.2 12126 -17688 -17688 6.5774 8.155 3.5019 3.4868e+05 2024-05-09 09:01:25,111 INFO [main.py:798]
{rank 0/64} MD step = 276900 step time: 00:00:00.345127 Performance: 34.287 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 09:01:32,707 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 110.04 -5795.8 12060 -17856 -17856 6.5816 8.1561 3.5035 3.4879e+05 2024-05-09 09:02:09,597 INFO [main.py:798]
{rank 0/64} MD step = 277000 step time: 00:00:00.360849 Performance: 34.288 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 09:02:15,670 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 107.64 -5875.2 11798 -17673 -17673 6.5853 8.1576 3.5024 3.4895e+05 2024-05-09 09:02:53,418 INFO [main.py:798]
{rank 0/64} MD step = 277100 step time: 00:00:00.334046 Performance: 34.290 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 09:02:59,813 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277100 55420 110.39 -5508.4 12099 -17607 -17607 6.5864 8.1596 3.5023 3.4907e+05 2024-05-09 09:03:37,833 INFO [main.py:798]
{rank 0/64} MD step = 277200 step time: 00:00:00.349135 Performance: 34.292 ns/day 0.700 hours/ns 1.984 steps/s 2024-05-09 09:03:44,226 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 109.84 -5526.6 12038 -17565 -17565 6.5899 8.1623 3.5034 3.4916e+05 2024-05-09 09:04:22,767 INFO [main.py:798]
{rank 0/64} MD step = 277300 step time: 00:00:00.356788 Performance: 34.293 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:04:29,429 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 109.82 -5674.6 12037 -17711 -17711 6.5941 8.1635 3.5034 3.4927e+05 2024-05-09 09:05:08,761 INFO [main.py:798]
{rank 0/64} MD step = 277400 step time: 00:00:00.347397 Performance: 34.294 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:05:16,643 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 111.4 -5601.4 12210 -17812 -17812 6.599 8.1641 3.5052 3.4939e+05 2024-05-09 09:05:53,713 INFO [main.py:798]
{rank 0/64} MD step = 277500 step time: 00:00:00.348484 Performance: 34.295 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:06:01,930 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277500 55500 110.27 -5831.4 12086 -17918 -17918 6.6022 8.1657 3.505 3.4952e+05 2024-05-09 09:06:38,847 INFO [main.py:798]
{rank 0/64} MD step = 277600 step time: 00:00:00.389044 Performance: 34.297 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:06:46,759 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 110.7 -5857 12133 -17990 -17990 6.6054 8.1687 3.5045 3.4961e+05 2024-05-09 09:07:26,605 INFO [main.py:798]
{rank 0/64} MD step = 277700 step time: 00:00:00.349501 Performance: 34.297 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:07:31,099 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 277700 55540 111.56 -5906.2 12227 -18133 -18133 6.6078 8.1696 3.506 3.4974e+05 2024-05-09 09:08:11,013 INFO [main.py:798]
{rank 0/64} MD step = 277800 step time: 00:00:00.383241 Performance: 34.299 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:08:17,151 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 111.09 -5628.2 12175 -17804 -17804 6.6114 8.174 3.5053 3.4988e+05 2024-05-09 09:08:54,443 INFO [main.py:798]
{rank 0/64} MD step = 277900 step time: 00:00:00.376915 Performance: 34.300 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:09:01,612 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 109.54 -5795.9 12006 -17801 -17801 6.614 8.1767 3.503 3.5001e+05 2024-05-09 09:09:39,834 INFO [main.py:798]
{rank 0/64} MD step = 278000 step time: 00:00:00.346696 Performance: 34.302 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:09:49,645 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 108.4 -6126.8 11881 -18007 -18007 6.6164 8.1795 3.5026 3.5013e+05 2024-05-09 09:10:27,386 INFO [main.py:798]
{rank 0/64} MD step = 278100 step time: 00:00:00.373562 Performance: 34.302 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:10:31,840 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 109.16 -6176.5 11964 -18141 -18141 6.6208 8.1817 3.5022 3.5025e+05 2024-05-09 09:11:10,863 INFO [main.py:798]
{rank 0/64} MD step = 278200 step time: 00:00:00.374115 Performance: 34.304 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:11:17,594 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 107.56 -6237.7 11788 -18026 -18026 6.6263 8.1837 3.5034 3.5043e+05 2024-05-09 09:11:55,732 INFO [main.py:798]
{rank 0/64} MD step = 278300 step time: 00:00:00.393907 Performance: 34.305 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:12:02,349 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 111.06 -5968.8 12172 -18141 -18141 6.6321 8.1845 3.5037 3.5054e+05 2024-05-09 09:12:41,188 INFO [main.py:798]
{rank 0/64} MD step = 278400 step time: 00:00:00.362866 Performance: 34.307 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:12:48,217 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 110.4 -5866.9 12100 -17967 -17967 6.6373 8.1849 3.505 3.5075e+05 2024-05-09 09:13:25,866 INFO [main.py:798]
{rank 0/64} MD step = 278500 step time: 00:00:00.360497 Performance: 34.308 ns/day 0.700 hours/ns 1.985 steps/s 2024-05-09 09:13:32,340 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 107.96 -6201.5 11833 -18034 -18034 6.6402 8.1876 3.5053 3.5085e+05 2024-05-09 09:14:09,717 INFO [main.py:798]
{rank 0/64} MD step = 278600 step time: 00:00:00.430948 Performance: 34.309 ns/day 0.700 hours/ns 1.986 steps/s 2024-05-09 09:14:17,206 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 109.62 -6063.4 12014 -18077 -18077 6.6424 8.1895 3.5054 3.51e+05 2024-05-09 09:14:55,463 INFO [main.py:798]
{rank 0/64} MD step = 278700 step time: 00:00:00.375926 Performance: 34.311 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:15:02,565 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 111.39 -5912.4 12208 -18121 -18121 6.6457 8.1923 3.5059 3.5115e+05 2024-05-09 09:15:40,713 INFO [main.py:798]
{rank 0/64} MD step = 278800 step time: 00:00:00.375987 Performance: 34.312 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:15:48,041 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 109.81 -6106.3 12035 -18141 -18141 6.6507 8.1942 3.5058 3.5126e+05 2024-05-09 09:16:24,803 INFO [main.py:798]
{rank 0/64} MD step = 278900 step time: 00:00:00.401978 Performance: 34.313 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:16:32,556 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 278900 55780 110.48 -6081.6 12109 -18190 -18190 6.654 8.1951 3.5067 3.5137e+05 2024-05-09 09:17:11,798 INFO [main.py:798]
{rank 0/64} MD step = 279000 step time: 00:00:00.386564 Performance: 34.314 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:17:17,030 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 110.41 -6099.3 12101 -18200 -18200 6.6573 8.1975 3.5067 3.5159e+05 2024-05-09 09:17:55,470 INFO [main.py:798]
{rank 0/64} MD step = 279100 step time: 00:00:00.370760 Performance: 34.316 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:18:02,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279100 55820 110.03 -6274 12060 -18334 -18334 6.6616 8.1974 3.5061 3.5166e+05 2024-05-09 09:18:39,816 INFO [main.py:798]
{rank 0/64} MD step = 279200 step time: 00:00:00.365821 Performance: 34.317 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:18:46,339 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 109 -6312.1 11947 -18259 -18259 6.6651 8.1988 3.507 3.5181e+05 2024-05-09 09:19:23,531 INFO [main.py:798]
{rank 0/64} MD step = 279300 step time: 00:00:00.384254 Performance: 34.319 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:19:29,387 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 109.39 -6159.4 11990 -18149 -18149 6.6723 8.2016 3.5073 3.5194e+05 2024-05-09 09:20:07,600 INFO [main.py:798]
{rank 0/64} MD step = 279400 step time: 00:00:00.383170 Performance: 34.320 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:20:13,605 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279400 55880 109.46 -6123.5 11997 -18120 -18120 6.6764 8.2039 3.5082 3.5211e+05 2024-05-09 09:20:51,890 INFO [main.py:798]
{rank 0/64} MD step = 279500 step time: 00:00:00.359505 Performance: 34.322 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:20:57,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 279500 55900 109.82 -6030.4 12036 -18066 -18066 6.6801 8.2061 3.5087 3.5224e+05 2024-05-09 09:21:35,756 INFO [main.py:798]
{rank 0/64} MD step = 279600 step time: 00:00:00.403060 Performance: 34.324 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:21:45,880 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 111.47 -5929.5 12217 -18147 -18147 6.6833 8.206 3.5078 3.5241e+05 2024-05-09 09:22:27,122 INFO [main.py:798]
{rank 0/64} MD step = 279700 step time: 00:00:00.403785 Performance: 34.323 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:22:33,063 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 111.68 -5726.8 12240 -17967 -17967 6.6887 8.2075 3.5082 3.5254e+05 2024-05-09 09:23:11,745 INFO [main.py:798]
{rank 0/64} MD step = 279800 step time: 00:00:00.392206 Performance: 34.325 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:23:17,355 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 111.9 -5827.5 12265 -18092 -18092 6.6919 8.2089 3.508 3.5258e+05 2024-05-09 09:23:54,614 INFO [main.py:798]
{rank 0/64} MD step = 279900 step time: 00:00:00.386504 Performance: 34.326 ns/day 0.699 hours/ns 1.986 steps/s 2024-05-09 09:24:02,583 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 109.47 -6267.3 11998 -18266 -18266 6.6963 8.209 3.5088 3.5271e+05 2024-05-09 09:24:39,237 INFO [main.py:798]
{rank 0/64} MD step = 280000 step time: 00:00:00.358247 Performance: 34.328 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:24:50,860 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 109.3 -5961.9 11980 -17942 -17942 6.6987 8.2071 3.5082 3.5287e+05 2024-05-09 09:25:27,899 INFO [main.py:798]
{rank 0/64} MD step = 280100 step time: 00:00:00.386791 Performance: 34.328 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:25:33,363 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 110.24 -5958.3 12083 -18041 -18041 6.7052 8.2097 3.5098 3.5296e+05 2024-05-09 09:26:10,933 INFO [main.py:798]
{rank 0/64} MD step = 280200 step time: 00:00:00.424768 Performance: 34.330 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:26:16,629 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 110.95 -5848.6 12160 -18008 -18008 6.7069 8.2093 3.5091 3.5314e+05 2024-05-09 09:26:53,749 INFO [main.py:798]
{rank 0/64} MD step = 280300 step time: 00:00:00.404148 Performance: 34.332 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:26:57,442 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 109.97 -5894.4 12053 -17948 -17948 6.7111 8.2089 3.5089 3.5329e+05 2024-05-09 09:27:36,586 INFO [main.py:798]
{rank 0/64} MD step = 280400 step time: 00:00:00.386394 Performance: 34.334 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:27:44,372 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 108.15 -6183.1 11854 -18037 -18037 6.7154 8.2077 3.5085 3.5337e+05 2024-05-09 09:28:21,199 INFO [main.py:798]
{rank 0/64} MD step = 280500 step time: 00:00:00.394943 Performance: 34.335 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:28:26,463 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 109.85 -6012.9 12039 -18052 -18052 6.719 8.2067 3.5097 3.5348e+05 2024-05-09 09:29:05,929 INFO [main.py:798]
{rank 0/64} MD step = 280600 step time: 00:00:00.382594 Performance: 34.336 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:29:11,532 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 109.7 -6182.4 12023 -18205 -18205 6.723 8.2077 3.5096 3.5361e+05 2024-05-09 09:29:48,421 INFO [main.py:798]
{rank 0/64} MD step = 280700 step time: 00:00:00.397830 Performance: 34.338 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:29:56,265 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 110.47 -5822.1 12107 -17929 -17929 6.7255 8.2082 3.5081 3.5378e+05 2024-05-09 09:30:33,181 INFO [main.py:798]
{rank 0/64} MD step = 280800 step time: 00:00:00.368657 Performance: 34.340 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:30:38,667 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 280800 56160 109.29 -5821.9 11978 -17800 -17800 6.7291 8.208 3.507 3.5392e+05 2024-05-09 09:31:16,546 INFO [main.py:798]
{rank 0/64} MD step = 280900 step time: 00:00:00.431593 Performance: 34.341 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:31:23,243 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 109.23 -5917.1 11972 -17889 -17889 6.7354 8.2084 3.5073 3.5406e+05 2024-05-09 09:31:59,327 INFO [main.py:798]
{rank 0/64} MD step = 281000 step time: 00:00:00.390997 Performance: 34.343 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:32:08,732 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 110.62 -5704.5 12124 -17828 -17828 6.7398 8.2091 3.5087 3.5421e+05 2024-05-09 09:32:47,939 INFO [main.py:798]
{rank 0/64} MD step = 281100 step time: 00:00:00.380792 Performance: 34.344 ns/day 0.699 hours/ns 1.987 steps/s 2024-05-09 09:32:56,091 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 110.92 -5711.3 12157 -17869 -17869 6.7434 8.209 3.5091 3.543e+05 2024-05-09 09:33:33,090 INFO [main.py:798]
{rank 0/64} MD step = 281200 step time: 00:00:00.404873 Performance: 34.345 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:33:44,015 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 108.54 -6201.4 11896 -18098 -18098 6.7466 8.2102 3.5088 3.544e+05 2024-05-09 09:34:20,532 INFO [main.py:798]
{rank 0/64} MD step = 281300 step time: 00:00:00.396752 Performance: 34.346 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:34:30,204 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 109.08 -5992.9 11956 -17949 -17949 6.7496 8.2101 3.5085 3.5454e+05 2024-05-09 09:35:09,007 INFO [main.py:798]
{rank 0/64} MD step = 281400 step time: 00:00:00.420409 Performance: 34.346 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:35:15,956 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 108.54 -6059 11896 -17955 -17955 6.7528 8.21 3.5104 3.5469e+05 2024-05-09 09:35:53,491 INFO [main.py:798]
{rank 0/64} MD step = 281500 step time: 00:00:00.404747 Performance: 34.347 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:36:06,397 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 111.4 -5953.7 12210 -18163 -18163 6.7568 8.2105 3.5102 3.5481e+05 2024-05-09 09:36:46,433 INFO [main.py:798]
{rank 0/64} MD step = 281600 step time: 00:00:00.346522 Performance: 34.347 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:36:53,376 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 110.52 -6011.2 12113 -18124 -18124 6.7608 8.2119 3.5116 3.5491e+05 2024-05-09 09:37:31,319 INFO [main.py:798]
{rank 0/64} MD step = 281700 step time: 00:00:00.354438 Performance: 34.348 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:37:36,531 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 111.28 -5779.1 12197 -17976 -17976 6.7635 8.2123 3.5117 3.5506e+05 2024-05-09 09:38:15,785 INFO [main.py:798]
{rank 0/64} MD step = 281800 step time: 00:00:00.355974 Performance: 34.350 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:38:20,892 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 110.02 -6039.3 12059 -18098 -18098 6.7662 8.2135 3.5115 3.5518e+05 2024-05-09 09:38:59,805 INFO [main.py:798]
{rank 0/64} MD step = 281900 step time: 00:00:00.377289 Performance: 34.351 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:39:06,663 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 110.11 -6032.5 12068 -18101 -18101 6.7701 8.2131 3.5134 3.5531e+05 2024-05-09 09:39:44,729 INFO [main.py:798]
{rank 0/64} MD step = 282000 step time: 00:00:00.358406 Performance: 34.352 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:39:51,469 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 109.89 -6045.8 12044 -18090 -18090 6.7756 8.213 3.5147 3.5546e+05 2024-05-09 09:40:28,761 INFO [main.py:798]
{rank 0/64} MD step = 282100 step time: 00:00:00.366864 Performance: 34.354 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:40:36,993 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 110.65 -6047.2 12128 -18175 -18175 6.7813 8.2136 3.5187 3.556e+05 2024-05-09 09:41:16,357 INFO [main.py:798]
{rank 0/64} MD step = 282200 step time: 00:00:00.435584 Performance: 34.355 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:41:22,626 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 109.93 -6021.6 12048 -18070 -18070 6.7859 8.2141 3.5201 3.557e+05 2024-05-09 09:42:01,126 INFO [main.py:798]
{rank 0/64} MD step = 282300 step time: 00:00:00.391474 Performance: 34.356 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:42:04,777 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 111.98 -5915.2 12273 -18188 -18188 6.7889 8.2167 3.5205 3.5582e+05 2024-05-09 09:42:43,280 INFO [main.py:798]
{rank 0/64} MD step = 282400 step time: 00:00:00.387495 Performance: 34.358 ns/day 0.699 hours/ns 1.988 steps/s 2024-05-09 09:42:48,952 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 109.59 -6141 12011 -18152 -18152 6.7947 8.2182 3.521 3.5597e+05 2024-05-09 09:43:24,735 INFO [main.py:798]
{rank 0/64} MD step = 282500 step time: 00:00:00.336562 Performance: 34.360 ns/day 0.698 hours/ns 1.988 steps/s 2024-05-09 09:43:32,918 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 109.33 -6021.3 11983 -18004 -18004 6.7968 8.2193 3.5196 3.5612e+05 2024-05-09 09:44:10,657 INFO [main.py:798]
{rank 0/64} MD step = 282600 step time: 00:00:00.373291 Performance: 34.361 ns/day 0.698 hours/ns 1.988 steps/s 2024-05-09 09:44:16,826 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 110.12 -6228.2 12069 -18297 -18297 6.8037 8.2199 3.5195 3.5621e+05 2024-05-09 09:44:53,571 INFO [main.py:798]
{rank 0/64} MD step = 282700 step time: 00:00:00.383324 Performance: 34.363 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:45:00,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 282700 56540 110.19 -5928.2 12077 -18005 -18005 6.8067 8.2201 3.5209 3.5636e+05 2024-05-09 09:45:37,946 INFO [main.py:798]
{rank 0/64} MD step = 282800 step time: 00:00:00.380152 Performance: 34.364 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:45:45,477 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 109.99 -6046.5 12055 -18102 -18102 6.8109 8.2219 3.521 3.5649e+05 2024-05-09 09:46:23,899 INFO [main.py:798]
{rank 0/64} MD step = 282900 step time: 00:00:00.394319 Performance: 34.365 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:46:31,555 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 110.19 -5860.2 12077 -17937 -17937 6.8127 8.2236 3.522 3.5663e+05 2024-05-09 09:47:08,478 INFO [main.py:798]
{rank 0/64} MD step = 283000 step time: 00:00:00.364343 Performance: 34.367 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:47:22,005 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 110 -6138.2 12057 -18195 -18195 6.8171 8.2247 3.5247 3.5675e+05 2024-05-09 09:47:58,734 INFO [main.py:798]
{rank 0/64} MD step = 283100 step time: 00:00:00.374709 Performance: 34.367 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:48:04,752 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 108.95 -5907.3 11941 -17848 -17848 6.822 8.2228 3.5231 3.5687e+05 2024-05-09 09:48:42,832 INFO [main.py:798]
{rank 0/64} MD step = 283200 step time: 00:00:00.410067 Performance: 34.368 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:48:48,619 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 110.63 -5781 12125 -17906 -17906 6.8258 8.2235 3.5243 3.5702e+05 2024-05-09 09:49:25,296 INFO [main.py:798]
{rank 0/64} MD step = 283300 step time: 00:00:00.350659 Performance: 34.370 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:49:31,578 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 110.11 -5810.2 12068 -17878 -17878 6.8315 8.2223 3.5257 3.5713e+05 2024-05-09 09:50:08,172 INFO [main.py:798]
{rank 0/64} MD step = 283400 step time: 00:00:00.365178 Performance: 34.372 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:50:13,766 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 110.39 -5721.6 12099 -17820 -17820 6.8349 8.2234 3.526 3.5725e+05 2024-05-09 09:50:51,095 INFO [main.py:798]
{rank 0/64} MD step = 283500 step time: 00:00:00.371162 Performance: 34.374 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:51:00,095 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 109.74 -5758.5 12027 -17786 -17786 6.8389 8.2242 3.5249 3.5738e+05 2024-05-09 09:51:37,278 INFO [main.py:798]
{rank 0/64} MD step = 283600 step time: 00:00:00.371271 Performance: 34.375 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:51:43,245 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 283600 56720 110.46 -5822.3 12107 -17929 -17929 6.844 8.2267 3.5246 3.5748e+05 2024-05-09 09:52:19,797 INFO [main.py:798]
{rank 0/64} MD step = 283700 step time: 00:00:00.346331 Performance: 34.377 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:52:26,550 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 109.51 -5799.4 12003 -17802 -17802 6.8493 8.2281 3.5255 3.5765e+05 2024-05-09 09:53:04,312 INFO [main.py:798]
{rank 0/64} MD step = 283800 step time: 00:00:00.359976 Performance: 34.378 ns/day 0.698 hours/ns 1.989 steps/s 2024-05-09 09:53:09,642 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 110.41 -5673.3 12101 -17774 -17774 6.8532 8.2301 3.5265 3.578e+05 2024-05-09 09:53:49,458 INFO [main.py:798]
{rank 0/64} MD step = 283900 step time: 00:00:00.353760 Performance: 34.379 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 09:53:57,836 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 109.48 -6072 11999 -18071 -18071 6.8588 8.2298 3.5268 3.5788e+05 2024-05-09 09:54:35,140 INFO [main.py:798]
{rank 0/64} MD step = 284000 step time: 00:00:00.323563 Performance: 34.380 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 09:54:42,776 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 110.33 -5916.2 12092 -18008 -18008 6.8622 8.2309 3.5275 3.58e+05 2024-05-09 09:55:20,749 INFO [main.py:798]
{rank 0/64} MD step = 284100 step time: 00:00:00.326456 Performance: 34.381 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 09:55:28,430 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 111.12 -5925.1 12179 -18104 -18104 6.8663 8.2302 3.5287 3.5812e+05 2024-05-09 09:56:04,061 INFO [main.py:798]
{rank 0/64} MD step = 284200 step time: 00:00:00.331754 Performance: 34.383 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 09:56:12,030 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 111.16 -5911.1 12183 -18095 -18095 6.8691 8.2312 3.5305 3.5824e+05 2024-05-09 09:56:50,104 INFO [main.py:798]
{rank 0/64} MD step = 284300 step time: 00:00:00.363647 Performance: 34.384 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 09:56:56,982 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 108.87 -6259 11932 -18191 -18191 6.8747 8.2311 3.5313 3.5836e+05 2024-05-09 09:57:34,970 INFO [main.py:798]
{rank 0/64} MD step = 284400 step time: 00:00:00.382731 Performance: 34.385 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 09:57:41,562 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 110.12 -5891.6 12070 -17961 -17961 6.8765 8.2304 3.5314 3.5849e+05 2024-05-09 09:58:21,392 INFO [main.py:798]
{rank 0/64} MD step = 284500 step time: 00:00:00.374138 Performance: 34.386 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 09:58:27,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284500 56900 109.7 -6024.1 12024 -18048 -18048 6.8803 8.2323 3.5334 3.5864e+05 2024-05-09 09:59:06,794 INFO [main.py:798]
{rank 0/64} MD step = 284600 step time: 00:00:00.384068 Performance: 34.387 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 09:59:13,429 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284600 56920 109.43 -5931.6 11994 -17926 -17926 6.8851 8.2327 3.5334 3.5876e+05 2024-05-09 09:59:50,492 INFO [main.py:798]
{rank 0/64} MD step = 284700 step time: 00:00:00.381718 Performance: 34.389 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 09:59:56,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 284700 56940 110.38 -5724.3 12098 -17822 -17822 6.8888 8.2351 3.5358 3.5891e+05 2024-05-09 10:00:34,338 INFO [main.py:798]
{rank 0/64} MD step = 284800 step time: 00:00:00.367260 Performance: 34.391 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 10:00:41,003 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 107.46 -6293.4 11778 -18071 -18071 6.8938 8.2358 3.5371 3.5896e+05 2024-05-09 10:01:20,188 INFO [main.py:798]
{rank 0/64} MD step = 284900 step time: 00:00:00.357062 Performance: 34.392 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 10:01:26,398 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 110.62 -5939.8 12125 -18064 -18064 6.8986 8.2383 3.5375 3.5909e+05 2024-05-09 10:02:01,579 INFO [main.py:798]
{rank 0/64} MD step = 285000 step time: 00:00:00.351934 Performance: 34.394 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 10:02:05,615 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 110.79 -5855.4 12142 -17998 -17998 6.9035 8.2402 3.5377 3.5924e+05 2024-05-09 10:02:45,280 INFO [main.py:798]
{rank 0/64} MD step = 285100 step time: 00:00:00.355313 Performance: 34.395 ns/day 0.698 hours/ns 1.990 steps/s 2024-05-09 10:02:51,718 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285100 57020 108.99 -5949.6 11946 -17895 -17895 6.9085 8.2425 3.5379 3.5938e+05 2024-05-09 10:03:28,786 INFO [main.py:798]
{rank 0/64} MD step = 285200 step time: 00:00:00.355642 Performance: 34.397 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:03:33,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285200 57040 109.92 -5820.9 12047 -17868 -17868 6.9131 8.2445 3.5384 3.595e+05 2024-05-09 10:04:12,960 INFO [main.py:798]
{rank 0/64} MD step = 285300 step time: 00:00:00.358274 Performance: 34.398 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:04:19,766 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 108.34 -6138 11875 -18013 -18013 6.9168 8.247 3.5404 3.596e+05 2024-05-09 10:04:58,221 INFO [main.py:798]
{rank 0/64} MD step = 285400 step time: 00:00:00.344427 Performance: 34.400 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:05:12,381 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285400 57080 110.96 -5687.8 12161 -17849 -17849 6.9196 8.2481 3.5423 3.5978e+05 2024-05-09 10:05:50,662 INFO [main.py:798]
{rank 0/64} MD step = 285500 step time: 00:00:00.385976 Performance: 34.399 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:05:57,180 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 110.32 -5956.4 12091 -18048 -18048 6.9227 8.249 3.5418 3.5989e+05 2024-05-09 10:06:49,434 INFO [main.py:798]
{rank 0/64} MD step = 285600 step time: 00:00:00.390791 Performance: 34.397 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:06:58,488 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 109.15 -6014 11963 -17977 -17977 6.9281 8.2514 3.5433 3.6005e+05 2024-05-09 10:07:37,671 INFO [main.py:798]
{rank 0/64} MD step = 285700 step time: 00:00:00.381328 Performance: 34.397 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:07:43,724 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 285700 57140 109.76 -6107.7 12030 -18137 -18137 6.9335 8.2506 3.5441 3.6013e+05 2024-05-09 10:08:18,947 INFO [main.py:798]
{rank 0/64} MD step = 285800 step time: 00:00:00.364407 Performance: 34.400 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:08:25,478 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 109.59 -5954.7 12012 -17966 -17966 6.938 8.2498 3.546 3.6032e+05 2024-05-09 10:09:02,178 INFO [main.py:798]
{rank 0/64} MD step = 285900 step time: 00:00:00.357953 Performance: 34.401 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:09:08,063 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 110.56 -5916.2 12118 -18034 -18034 6.9424 8.2519 3.5472 3.6042e+05 2024-05-09 10:09:45,790 INFO [main.py:798]
{rank 0/64} MD step = 286000 step time: 00:00:00.367020 Performance: 34.403 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:09:52,930 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 109.67 -5754.2 12020 -17774 -17774 6.9469 8.2514 3.5468 3.6057e+05 2024-05-09 10:10:29,407 INFO [main.py:798]
{rank 0/64} MD step = 286100 step time: 00:00:00.354840 Performance: 34.404 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:10:36,253 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 110.43 -5653.2 12103 -17757 -17757 6.952 8.2545 3.5478 3.6067e+05 2024-05-09 10:11:12,770 INFO [main.py:798]
{rank 0/64} MD step = 286200 step time: 00:00:00.364037 Performance: 34.406 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:11:18,237 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 108.77 -5954.9 11921 -17876 -17876 6.9576 8.2542 3.548 3.6082e+05 2024-05-09 10:11:56,451 INFO [main.py:798]
{rank 0/64} MD step = 286300 step time: 00:00:00.390605 Performance: 34.408 ns/day 0.698 hours/ns 1.991 steps/s 2024-05-09 10:12:02,858 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 108.63 -5837.4 11906 -17744 -17744 6.9626 8.2556 3.549 3.6098e+05 2024-05-09 10:12:40,462 INFO [main.py:798]
{rank 0/64} MD step = 286400 step time: 00:00:00.360484 Performance: 34.409 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-09 10:12:46,427 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 110.15 -5834.5 12073 -17907 -17907 6.9667 8.2575 3.5489 3.6115e+05 2024-05-09 10:13:23,288 INFO [main.py:798]
{rank 0/64} MD step = 286500 step time: 00:00:00.379594 Performance: 34.411 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-09 10:13:30,368 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 112.18 -5515.7 12296 -17811 -17811 6.9709 8.2562 3.5505 3.6123e+05 2024-05-09 10:14:07,672 INFO [main.py:798]
{rank 0/64} MD step = 286600 step time: 00:00:00.366879 Performance: 34.412 ns/day 0.697 hours/ns 1.991 steps/s 2024-05-09 10:14:14,654 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 109.06 -5847.5 11953 -17800 -17800 6.9741 8.256 3.5524 3.6133e+05 2024-05-09 10:14:52,282 INFO [main.py:798]
{rank 0/64} MD step = 286700 step time: 00:00:00.409510 Performance: 34.414 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:14:59,169 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 111.46 -5622.3 12216 -17839 -17839 6.9806 8.2547 3.5545 3.6148e+05 2024-05-09 10:15:36,448 INFO [main.py:798]
{rank 0/64} MD step = 286800 step time: 00:00:00.378411 Performance: 34.415 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:15:43,239 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 110.11 -5638.2 12069 -17707 -17707 6.9835 8.2562 3.5544 3.6162e+05 2024-05-09 10:16:20,588 INFO [main.py:798]
{rank 0/64} MD step = 286900 step time: 00:00:00.378106 Performance: 34.417 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:16:28,875 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 109.87 -5659.9 12041 -17701 -17701 6.9872 8.2558 3.5558 3.6176e+05 2024-05-09 10:17:06,374 INFO [main.py:798]
{rank 0/64} MD step = 287000 step time: 00:00:00.365767 Performance: 34.418 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:17:11,173 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 111.67 -5417.4 12239 -17657 -17657 6.9926 8.2555 3.5567 3.6186e+05 2024-05-09 10:17:51,162 INFO [main.py:798]
{rank 0/64} MD step = 287100 step time: 00:00:00.362353 Performance: 34.419 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:18:00,289 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 108.67 -5801.6 11910 -17711 -17711 6.9971 8.2549 3.558 3.6197e+05 2024-05-09 10:18:37,459 INFO [main.py:798]
{rank 0/64} MD step = 287200 step time: 00:00:00.390853 Performance: 34.420 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:18:45,933 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 110.47 -5528.9 12107 -17636 -17636 7.0018 8.2563 3.5589 3.6215e+05 2024-05-09 10:19:22,793 INFO [main.py:798]
{rank 0/64} MD step = 287300 step time: 00:00:00.373841 Performance: 34.421 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:19:28,858 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 109.49 -5942.7 12001 -17943 -17943 7.0056 8.2581 3.5592 3.6226e+05 2024-05-09 10:20:06,221 INFO [main.py:798]
{rank 0/64} MD step = 287400 step time: 00:00:00.349915 Performance: 34.423 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:20:12,435 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 108.84 -6001.4 11929 -17930 -17930 7.0119 8.2593 3.5595 3.6241e+05 2024-05-09 10:20:49,442 INFO [main.py:798]
{rank 0/64} MD step = 287500 step time: 00:00:00.371661 Performance: 34.424 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:20:56,472 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 111.07 -5719 12173 -17892 -17892 7.0158 8.262 3.5613 3.6255e+05 2024-05-09 10:21:36,557 INFO [main.py:798]
{rank 0/64} MD step = 287600 step time: 00:00:00.386762 Performance: 34.425 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:21:42,797 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 110.02 -6029.2 12058 -18087 -18087 7.0203 8.2634 3.5625 3.6262e+05 2024-05-09 10:22:18,947 INFO [main.py:798]
{rank 0/64} MD step = 287700 step time: 00:00:00.364360 Performance: 34.427 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:22:23,889 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 111.31 -5840.4 12199 -18040 -18040 7.0249 8.2632 3.5643 3.6278e+05 2024-05-09 10:23:04,288 INFO [main.py:798]
{rank 0/64} MD step = 287800 step time: 00:00:00.409967 Performance: 34.428 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:23:10,337 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 109.95 -5877.2 12051 -17928 -17928 7.0281 8.2652 3.565 3.6289e+05 2024-05-09 10:23:46,958 INFO [main.py:798]
{rank 0/64} MD step = 287900 step time: 00:00:00.354787 Performance: 34.430 ns/day 0.697 hours/ns 1.992 steps/s 2024-05-09 10:23:54,058 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 110.6 -5933.3 12121 -18055 -18055 7.0316 8.2672 3.5652 3.6302e+05 2024-05-09 10:24:30,483 INFO [main.py:798]
{rank 0/64} MD step = 288000 step time: 00:00:00.352747 Performance: 34.431 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:24:37,371 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 109.39 -5851.2 11990 -17841 -17841 7.0346 8.2672 3.5634 3.6315e+05 2024-05-09 10:25:15,544 INFO [main.py:798]
{rank 0/64} MD step = 288100 step time: 00:00:00.367944 Performance: 34.433 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:25:22,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 288100 57620 108.88 -6047.1 11933 -17980 -17980 7.0379 8.2687 3.5654 3.6327e+05 2024-05-09 10:26:00,441 INFO [main.py:798]
{rank 0/64} MD step = 288200 step time: 00:00:00.343022 Performance: 34.434 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:26:06,809 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 109.75 -6135.8 12029 -18165 -18165 7.0407 8.2685 3.5674 3.6336e+05 2024-05-09 10:26:45,989 INFO [main.py:798]
{rank 0/64} MD step = 288300 step time: 00:00:00.368577 Performance: 34.435 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:26:52,446 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 109.69 -5961.4 12023 -17984 -17984 7.0447 8.2672 3.568 3.6356e+05 2024-05-09 10:27:29,819 INFO [main.py:798]
{rank 0/64} MD step = 288400 step time: 00:00:00.338811 Performance: 34.436 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:27:39,606 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 109.06 -6000.8 11953 -17954 -17954 7.0457 8.2679 3.5715 3.637e+05 2024-05-09 10:28:20,023 INFO [main.py:798]
{rank 0/64} MD step = 288500 step time: 00:00:00.370206 Performance: 34.436 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:28:29,522 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 110.77 -5732.1 12141 -17873 -17873 7.0495 8.2677 3.5723 3.638e+05 2024-05-09 10:29:08,975 INFO [main.py:798]
{rank 0/64} MD step = 288600 step time: 00:00:00.414608 Performance: 34.437 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:29:14,643 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 109.36 -6033.1 11986 -18019 -18019 7.0532 8.2666 3.5736 3.6391e+05 2024-05-09 10:29:51,971 INFO [main.py:798]
{rank 0/64} MD step = 288700 step time: 00:00:00.361723 Performance: 34.438 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:29:58,829 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 109.58 -5908 12010 -17918 -17918 7.0573 8.2663 3.5775 3.6403e+05 2024-05-09 10:30:36,358 INFO [main.py:798]
{rank 0/64} MD step = 288800 step time: 00:00:00.389793 Performance: 34.440 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:30:43,045 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 109.63 -5845.2 12015 -17861 -17861 7.0596 8.2652 3.5789 3.6416e+05 2024-05-09 10:31:20,737 INFO [main.py:798]
{rank 0/64} MD step = 288900 step time: 00:00:00.393586 Performance: 34.441 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:31:27,481 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 108.89 -5822.8 11934 -17757 -17757 7.0631 8.2645 3.5783 3.6425e+05 2024-05-09 10:32:05,351 INFO [main.py:798]
{rank 0/64} MD step = 289000 step time: 00:00:00.371900 Performance: 34.443 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:32:11,190 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 111.83 -5617.8 12257 -17875 -17875 7.068 8.2654 3.5793 3.6438e+05 2024-05-09 10:32:48,491 INFO [main.py:798]
{rank 0/64} MD step = 289100 step time: 00:00:00.367807 Performance: 34.444 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:32:54,489 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 109.42 -5853.8 11993 -17846 -17846 7.072 8.2672 3.5789 3.645e+05 2024-05-09 10:33:30,943 INFO [main.py:798]
{rank 0/64} MD step = 289200 step time: 00:00:00.369327 Performance: 34.446 ns/day 0.697 hours/ns 1.993 steps/s 2024-05-09 10:33:36,719 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289200 57840 109.6 -5963.4 12012 -17975 -17975 7.0758 8.2669 3.5797 3.6464e+05 2024-05-09 10:34:13,202 INFO [main.py:798]
{rank 0/64} MD step = 289300 step time: 00:00:00.363733 Performance: 34.448 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 10:34:20,463 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289300 57860 110.77 -5703.7 12141 -17844 -17844 7.0791 8.2678 3.5815 3.6478e+05 2024-05-09 10:34:58,090 INFO [main.py:798]
{rank 0/64} MD step = 289400 step time: 00:00:00.396978 Performance: 34.449 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 10:35:04,672 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 109.45 -5768.8 11996 -17765 -17765 7.0842 8.2694 3.5829 3.6492e+05 2024-05-09 10:35:43,581 INFO [main.py:798]
{rank 0/64} MD step = 289500 step time: 00:00:00.353689 Performance: 34.450 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 10:35:50,610 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 110.12 -5563.2 12069 -17632 -17632 7.0867 8.2695 3.5839 3.6509e+05 2024-05-09 10:36:27,424 INFO [main.py:798]
{rank 0/64} MD step = 289600 step time: 00:00:00.381660 Performance: 34.452 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 10:36:34,734 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 110.44 -5774.1 12104 -17878 -17878 7.0902 8.2681 3.5856 3.6513e+05 2024-05-09 10:37:12,110 INFO [main.py:798]
{rank 0/64} MD step = 289700 step time: 00:00:00.377704 Performance: 34.453 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 10:37:19,048 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 110.25 -5942 12084 -18026 -18026 7.0937 8.2668 3.5847 3.653e+05 2024-05-09 10:37:55,447 INFO [main.py:798]
{rank 0/64} MD step = 289800 step time: 00:00:00.368600 Performance: 34.455 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 10:38:02,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 289800 57960 108.66 -6007.3 11909 -17916 -17916 7.0962 8.2665 3.5851 3.6547e+05 2024-05-09 10:38:39,273 INFO [main.py:798]
{rank 0/64} MD step = 289900 step time: 00:00:00.375832 Performance: 34.456 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 10:38:45,771 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 109.56 -5943.7 12008 -17952 -17952 7.0975 8.2673 3.5864 3.6558e+05 2024-05-09 10:39:23,949 INFO [main.py:798]
{rank 0/64} MD step = 290000 step time: 00:00:00.368764 Performance: 34.457 ns/day 0.697 hours/ns 1.994 steps/s 2024-05-09 10:39:31,497 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 110.47 -5717.3 12107 -17825 -17825 7.1 8.2674 3.5854 3.6575e+05 2024-05-09 10:40:08,262 INFO [main.py:798]
{rank 0/64} MD step = 290100 step time: 00:00:00.372637 Performance: 34.459 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-09 10:40:15,081 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 111.92 -5764.2 12267 -18031 -18031 7.1018 8.2687 3.5847 3.658e+05 2024-05-09 10:40:51,900 INFO [main.py:798]
{rank 0/64} MD step = 290200 step time: 00:00:00.366688 Performance: 34.460 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-09 10:40:56,776 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 108.05 -6127.2 11842 -17970 -17970 7.1039 8.2683 3.5865 3.6593e+05 2024-05-09 10:41:36,682 INFO [main.py:798]
{rank 0/64} MD step = 290300 step time: 00:00:00.445146 Performance: 34.462 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-09 10:41:43,729 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 110.4 -5784.7 12100 -17884 -17884 7.1059 8.2696 3.5881 3.6608e+05 2024-05-09 10:42:23,327 INFO [main.py:798]
{rank 0/64} MD step = 290400 step time: 00:00:00.345829 Performance: 34.463 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-09 10:42:30,303 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 112.49 -5672.1 12329 -18001 -18001 7.1081 8.2694 3.5892 3.6619e+05 2024-05-09 10:43:07,355 INFO [main.py:798]
{rank 0/64} MD step = 290500 step time: 00:00:00.373464 Performance: 34.464 ns/day 0.696 hours/ns 1.994 steps/s 2024-05-09 10:43:14,332 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 109.44 -6087.1 11995 -18082 -18082 7.11 8.2673 3.5897 3.6631e+05 2024-05-09 10:43:51,767 INFO [main.py:798]
{rank 0/64} MD step = 290600 step time: 00:00:00.369366 Performance: 34.465 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:43:58,089 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 109.67 -5980.5 12020 -18001 -18001 7.1124 8.2671 3.5896 3.6642e+05 2024-05-09 10:44:34,224 INFO [main.py:798]
{rank 0/64} MD step = 290700 step time: 00:00:00.373941 Performance: 34.467 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:44:40,472 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 110.1 -5976.7 12068 -18044 -18044 7.1155 8.2668 3.5896 3.6658e+05 2024-05-09 10:45:16,982 INFO [main.py:798]
{rank 0/64} MD step = 290800 step time: 00:00:00.386599 Performance: 34.469 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:45:23,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 290800 58160 109.35 -5975.4 11985 -17960 -17960 7.1175 8.2676 3.5906 3.667e+05 2024-05-09 10:46:00,976 INFO [main.py:798]
{rank 0/64} MD step = 290900 step time: 00:00:00.370593 Performance: 34.470 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:46:08,330 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 110.48 -5923.2 12109 -18032 -18032 7.1197 8.2663 3.5925 3.6683e+05 2024-05-09 10:46:45,027 INFO [main.py:798]
{rank 0/64} MD step = 291000 step time: 00:00:00.375837 Performance: 34.472 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:46:50,933 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 110.68 -5720.3 12131 -17851 -17851 7.1228 8.2662 3.5946 3.6699e+05 2024-05-09 10:47:27,899 INFO [main.py:798]
{rank 0/64} MD step = 291100 step time: 00:00:00.358882 Performance: 34.473 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:47:34,147 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 109.67 -5951.1 12020 -17971 -17971 7.1272 8.2669 3.5961 3.6713e+05 2024-05-09 10:48:12,933 INFO [main.py:798]
{rank 0/64} MD step = 291200 step time: 00:00:00.404545 Performance: 34.475 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:48:21,341 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 110.68 -5940.3 12131 -18071 -18071 7.1297 8.2675 3.596 3.6725e+05 2024-05-09 10:48:58,185 INFO [main.py:798]
{rank 0/64} MD step = 291300 step time: 00:00:00.380402 Performance: 34.476 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:49:04,705 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 110.15 -5842.4 12072 -17915 -17915 7.1341 8.2669 3.5954 3.6739e+05 2024-05-09 10:49:41,499 INFO [main.py:798]
{rank 0/64} MD step = 291400 step time: 00:00:00.375520 Performance: 34.477 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:49:47,986 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 110.42 -5852.9 12102 -17955 -17955 7.1379 8.2676 3.5968 3.6749e+05 2024-05-09 10:50:25,630 INFO [main.py:798]
{rank 0/64} MD step = 291500 step time: 00:00:00.413196 Performance: 34.479 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:50:32,778 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291500 58300 109.24 -5978.7 11973 -17952 -17952 7.1427 8.2678 3.5981 3.6764e+05 2024-05-09 10:51:09,093 INFO [main.py:798]
{rank 0/64} MD step = 291600 step time: 00:00:00.369754 Performance: 34.480 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:51:16,606 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 110.07 -6113.6 12064 -18177 -18177 7.1442 8.2664 3.598 3.6772e+05 2024-05-09 10:51:53,595 INFO [main.py:798]
{rank 0/64} MD step = 291700 step time: 00:00:00.365853 Performance: 34.482 ns/day 0.696 hours/ns 1.995 steps/s 2024-05-09 10:52:01,329 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 291700 58340 109.39 -6000.3 11989 -17989 -17989 7.1476 8.2677 3.598 3.6788e+05 2024-05-09 10:52:39,621 INFO [main.py:798]
{rank 0/64} MD step = 291800 step time: 00:00:00.371867 Performance: 34.483 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 10:52:46,193 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 109.43 -6028.2 11993 -18022 -18022 7.1502 8.2689 3.5979 3.6801e+05 2024-05-09 10:53:22,623 INFO [main.py:798]
{rank 0/64} MD step = 291900 step time: 00:00:00.356792 Performance: 34.484 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 10:53:26,683 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 110.12 -6115.8 12070 -18185 -18185 7.154 8.2675 3.5988 3.6811e+05 2024-05-09 10:54:04,359 INFO [main.py:798]
{rank 0/64} MD step = 292000 step time: 00:00:00.335339 Performance: 34.486 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 10:54:11,211 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292000 58400 110.15 -6183.7 12073 -18256 -18256 7.1558 8.2662 3.5981 3.6824e+05 2024-05-09 10:54:47,342 INFO [main.py:798]
{rank 0/64} MD step = 292100 step time: 00:00:00.348921 Performance: 34.488 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 10:54:53,627 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 108.94 -6368.4 11940 -18309 -18309 7.1583 8.2645 3.5965 3.6834e+05 2024-05-09 10:55:32,390 INFO [main.py:798]
{rank 0/64} MD step = 292200 step time: 00:00:00.370821 Performance: 34.489 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 10:55:38,727 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 107.77 -6272.9 11812 -18085 -18085 7.1618 8.2642 3.5984 3.6844e+05 2024-05-09 10:56:16,919 INFO [main.py:798]
{rank 0/64} MD step = 292300 step time: 00:00:00.340628 Performance: 34.491 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 10:56:24,937 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292300 58460 110.65 -5769.6 12128 -17897 -17897 7.1628 8.266 3.5985 3.6863e+05 2024-05-09 10:57:04,689 INFO [main.py:798]
{rank 0/64} MD step = 292400 step time: 00:00:00.345178 Performance: 34.491 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 10:57:10,108 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 292400 58480 110.63 -6025.7 12125 -18150 -18150 7.167 8.267 3.5992 3.6869e+05 2024-05-09 10:57:49,078 INFO [main.py:798]
{rank 0/64} MD step = 292500 step time: 00:00:00.364158 Performance: 34.492 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 10:57:55,669 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 110.8 -5983.4 12144 -18128 -18128 7.1698 8.2693 3.6015 3.6884e+05 2024-05-09 10:58:32,844 INFO [main.py:798]
{rank 0/64} MD step = 292600 step time: 00:00:00.353292 Performance: 34.494 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 10:58:40,058 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 107.83 -6250.7 11818 -18069 -18069 7.1731 8.27 3.603 3.69e+05 2024-05-09 10:59:18,402 INFO [main.py:798]
{rank 0/64} MD step = 292700 step time: 00:00:00.371981 Performance: 34.495 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 10:59:25,472 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 109.71 -6020.7 12025 -18045 -18045 7.1773 8.2728 3.6044 3.6911e+05 2024-05-09 11:00:02,540 INFO [main.py:798]
{rank 0/64} MD step = 292800 step time: 00:00:00.348719 Performance: 34.496 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 11:00:09,864 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 109.42 -6251.4 11993 -18244 -18244 7.1816 8.2741 3.606 3.6923e+05 2024-05-09 11:00:46,496 INFO [main.py:798]
{rank 0/64} MD step = 292900 step time: 00:00:00.378002 Performance: 34.498 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 11:00:53,591 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 110.59 -6025 12121 -18146 -18146 7.1859 8.277 3.6059 3.6939e+05 2024-05-09 11:01:30,468 INFO [main.py:798]
{rank 0/64} MD step = 293000 step time: 00:00:00.365213 Performance: 34.499 ns/day 0.696 hours/ns 1.996 steps/s 2024-05-09 11:01:38,312 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 110.06 -6253.9 12062 -18316 -18316 7.1918 8.2806 3.6061 3.695e+05 2024-05-09 11:02:18,766 INFO [main.py:798]
{rank 0/64} MD step = 293100 step time: 00:00:00.377029 Performance: 34.500 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 11:02:25,046 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 110.63 -6020.1 12125 -18145 -18145 7.1959 8.2828 3.607 3.6968e+05 2024-05-09 11:03:01,284 INFO [main.py:798]
{rank 0/64} MD step = 293200 step time: 00:00:00.372737 Performance: 34.501 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 11:03:06,829 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 109.82 -6187.1 12036 -18224 -18224 7.1991 8.2829 3.6073 3.6978e+05 2024-05-09 11:03:47,161 INFO [main.py:798]
{rank 0/64} MD step = 293300 step time: 00:00:00.370420 Performance: 34.502 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 11:03:53,427 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 109.35 -6045 11985 -18030 -18030 7.2034 8.2849 3.6066 3.6994e+05 2024-05-09 11:04:30,681 INFO [main.py:798]
{rank 0/64} MD step = 293400 step time: 00:00:00.362766 Performance: 34.504 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 11:04:37,099 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 109.71 -6181.1 12024 -18205 -18205 7.2068 8.2881 3.6074 3.701e+05 2024-05-09 11:05:13,899 INFO [main.py:798]
{rank 0/64} MD step = 293500 step time: 00:00:00.392214 Performance: 34.506 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 11:05:19,951 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 109.04 -6287.8 11951 -18239 -18239 7.21 8.2905 3.6078 3.7023e+05 2024-05-09 11:05:56,400 INFO [main.py:798]
{rank 0/64} MD step = 293600 step time: 00:00:00.357186 Performance: 34.507 ns/day 0.696 hours/ns 1.997 steps/s 2024-05-09 11:06:03,056 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 108.74 -6493.6 11918 -18412 -18412 7.2115 8.2926 3.6077 3.7033e+05 2024-05-09 11:06:40,166 INFO [main.py:798]
{rank 0/64} MD step = 293700 step time: 00:00:00.390993 Performance: 34.509 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 11:06:47,069 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 293700 58740 108.31 -6328.5 11871 -18200 -18200 7.2143 8.2948 3.6061 3.7052e+05 2024-05-09 11:07:24,265 INFO [main.py:798]
{rank 0/64} MD step = 293800 step time: 00:00:00.356494 Performance: 34.510 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 11:07:31,662 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 108.77 -6222.2 11921 -18143 -18143 7.2169 8.297 3.6051 3.7065e+05 2024-05-09 11:08:08,689 INFO [main.py:798]
{rank 0/64} MD step = 293900 step time: 00:00:00.379956 Performance: 34.512 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 11:08:14,076 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 109.61 -6331.2 12013 -18345 -18345 7.2189 8.2978 3.6064 3.7072e+05 2024-05-09 11:08:54,302 INFO [main.py:798]
{rank 0/64} MD step = 294000 step time: 00:00:00.378557 Performance: 34.513 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 11:09:01,346 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 110.11 -6202.1 12069 -18271 -18271 7.2203 8.3004 3.6065 3.7085e+05 2024-05-09 11:09:42,981 INFO [main.py:798]
{rank 0/64} MD step = 294100 step time: 00:00:00.429928 Performance: 34.513 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 11:09:49,857 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 111.45 -6052.7 12215 -18267 -18267 7.2218 8.3022 3.6096 3.7099e+05 2024-05-09 11:10:27,361 INFO [main.py:798]
{rank 0/64} MD step = 294200 step time: 00:00:00.349276 Performance: 34.514 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 11:10:33,679 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 110.52 -6001.5 12113 -18115 -18115 7.2243 8.3058 3.6096 3.7116e+05 2024-05-09 11:11:11,385 INFO [main.py:798]
{rank 0/64} MD step = 294300 step time: 00:00:00.360301 Performance: 34.516 ns/day 0.695 hours/ns 1.997 steps/s 2024-05-09 11:11:18,317 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 109.74 -6458 12028 -18486 -18486 7.2291 8.3077 3.6094 3.7125e+05 2024-05-09 11:11:56,456 INFO [main.py:798]
{rank 0/64} MD step = 294400 step time: 00:00:00.379190 Performance: 34.517 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:12:03,896 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 112.59 -6188.2 12340 -18528 -18528 7.2332 8.3088 3.6112 3.7138e+05 2024-05-09 11:12:38,990 INFO [main.py:798]
{rank 0/64} MD step = 294500 step time: 00:00:00.341948 Performance: 34.519 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:12:48,486 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 109.93 -6186 12048 -18234 -18234 7.2381 8.3109 3.6116 3.7152e+05 2024-05-09 11:13:25,080 INFO [main.py:798]
{rank 0/64} MD step = 294600 step time: 00:00:00.368660 Performance: 34.520 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:13:37,620 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 109.09 -6352.4 11956 -18309 -18309 7.2426 8.312 3.613 3.7162e+05 2024-05-09 11:14:14,879 INFO [main.py:798]
{rank 0/64} MD step = 294700 step time: 00:00:00.403915 Performance: 34.520 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:14:21,198 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 110.57 -6248.6 12119 -18368 -18368 7.2476 8.3163 3.6134 3.7174e+05 2024-05-09 11:14:58,159 INFO [main.py:798]
{rank 0/64} MD step = 294800 step time: 00:00:00.362063 Performance: 34.521 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:15:04,163 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 109.72 -6294.6 12025 -18320 -18320 7.2524 8.3188 3.6157 3.7191e+05 2024-05-09 11:15:41,493 INFO [main.py:798]
{rank 0/64} MD step = 294900 step time: 00:00:00.404472 Performance: 34.523 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:15:46,890 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 109.38 -6536 11988 -18524 -18524 7.2579 8.3215 3.6161 3.7203e+05 2024-05-09 11:16:25,315 INFO [main.py:798]
{rank 0/64} MD step = 295000 step time: 00:00:00.377707 Performance: 34.524 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:16:33,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295000 59000 109.32 -6465.9 11982 -18448 -18448 7.2622 8.325 3.6158 3.7217e+05 2024-05-09 11:17:12,659 INFO [main.py:798]
{rank 0/64} MD step = 295100 step time: 00:00:00.435694 Performance: 34.525 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:17:20,476 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 109.98 -6465.8 12054 -18520 -18520 7.2664 8.3265 3.6146 3.7233e+05 2024-05-09 11:17:58,108 INFO [main.py:798]
{rank 0/64} MD step = 295200 step time: 00:00:00.412432 Performance: 34.526 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:18:04,433 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 109.68 -6442 12021 -18463 -18463 7.2718 8.3293 3.6147 3.7245e+05 2024-05-09 11:18:40,970 INFO [main.py:798]
{rank 0/64} MD step = 295300 step time: 00:00:00.358032 Performance: 34.528 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:18:47,646 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 110.12 -6456.9 12070 -18527 -18527 7.277 8.3338 3.6163 3.7258e+05 2024-05-09 11:19:23,421 INFO [main.py:798]
{rank 0/64} MD step = 295400 step time: 00:00:00.367291 Performance: 34.529 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:19:27,537 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 109.75 -6434.8 12029 -18464 -18464 7.2813 8.3349 3.617 3.7266e+05 2024-05-09 11:20:05,785 INFO [main.py:798]
{rank 0/64} MD step = 295500 step time: 00:00:00.342171 Performance: 34.531 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:20:12,836 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 109.53 -6409.4 12005 -18414 -18414 7.2868 8.3361 3.618 3.7282e+05 2024-05-09 11:20:50,215 INFO [main.py:798]
{rank 0/64} MD step = 295600 step time: 00:00:00.344673 Performance: 34.533 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:20:57,017 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 111.2 -6328.4 12188 -18516 -18516 7.2911 8.3364 3.6187 3.7294e+05 2024-05-09 11:21:34,155 INFO [main.py:798]
{rank 0/64} MD step = 295700 step time: 00:00:00.359874 Performance: 34.534 ns/day 0.695 hours/ns 1.998 steps/s 2024-05-09 11:21:40,188 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 295700 59140 110.89 -6122.3 12153 -18276 -18276 7.2943 8.338 3.6178 3.7308e+05 2024-05-09 11:22:18,072 INFO [main.py:798]
{rank 0/64} MD step = 295800 step time: 00:00:00.371980 Performance: 34.535 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:22:25,067 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 110.67 -6261.5 12129 -18391 -18391 7.2983 8.3389 3.6169 3.7326e+05 2024-05-09 11:23:02,147 INFO [main.py:798]
{rank 0/64} MD step = 295900 step time: 00:00:00.385424 Performance: 34.537 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:23:07,115 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 109.36 -6286.7 11986 -18273 -18273 7.3025 8.3408 3.6149 3.7337e+05 2024-05-09 11:23:47,033 INFO [main.py:798]
{rank 0/64} MD step = 296000 step time: 00:00:00.373874 Performance: 34.538 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:23:53,365 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 109.37 -6353.5 11987 -18341 -18341 7.3068 8.343 3.6149 3.7346e+05 2024-05-09 11:24:29,141 INFO [main.py:798]
{rank 0/64} MD step = 296100 step time: 00:00:00.333840 Performance: 34.540 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:24:35,009 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 110.38 -6008.3 12097 -18106 -18106 7.3124 8.3443 3.6151 3.7363e+05 2024-05-09 11:25:15,016 INFO [main.py:798]
{rank 0/64} MD step = 296200 step time: 00:00:00.385370 Performance: 34.541 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:25:21,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296200 59240 109.56 -6261.5 12008 -18270 -18270 7.3166 8.3464 3.6149 3.7378e+05 2024-05-09 11:25:58,855 INFO [main.py:798]
{rank 0/64} MD step = 296300 step time: 00:00:00.374550 Performance: 34.542 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:26:05,227 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 109.47 -6260.2 11998 -18258 -18258 7.3193 8.3464 3.6147 3.7384e+05 2024-05-09 11:26:42,629 INFO [main.py:798]
{rank 0/64} MD step = 296400 step time: 00:00:00.349908 Performance: 34.544 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:26:47,398 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 110.26 -6118.5 12085 -18203 -18203 7.3227 8.3478 3.6148 3.7396e+05 2024-05-09 11:27:25,424 INFO [main.py:798]
{rank 0/64} MD step = 296500 step time: 00:00:00.360934 Performance: 34.545 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:27:32,905 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 111.05 -6056.3 12171 -18228 -18228 7.326 8.3491 3.6146 3.7411e+05 2024-05-09 11:28:09,701 INFO [main.py:798]
{rank 0/64} MD step = 296600 step time: 00:00:00.348986 Performance: 34.547 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:28:17,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 296600 59320 112.03 -5761.1 12279 -18040 -18040 7.3318 8.3509 3.6136 3.7424e+05 2024-05-09 11:28:55,368 INFO [main.py:798]
{rank 0/64} MD step = 296700 step time: 00:00:00.330385 Performance: 34.548 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:29:00,674 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 110.81 -5825.2 12145 -17970 -17970 7.3361 8.3529 3.6141 3.744e+05 2024-05-09 11:29:39,236 INFO [main.py:798]
{rank 0/64} MD step = 296800 step time: 00:00:00.347632 Performance: 34.549 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:29:50,518 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 110.67 -5862.5 12130 -17992 -17992 7.3411 8.3556 3.6149 3.7456e+05 2024-05-09 11:30:27,884 INFO [main.py:798]
{rank 0/64} MD step = 296900 step time: 00:00:00.348869 Performance: 34.549 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:30:34,315 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 109.77 -6024.1 12031 -18055 -18055 7.3449 8.36 3.6157 3.7466e+05 2024-05-09 11:31:11,128 INFO [main.py:798]
{rank 0/64} MD step = 297000 step time: 00:00:00.344395 Performance: 34.551 ns/day 0.695 hours/ns 1.999 steps/s 2024-05-09 11:31:18,710 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 110.56 -5855.3 12118 -17973 -17973 7.3504 8.3637 3.6153 3.7481e+05 2024-05-09 11:31:57,206 INFO [main.py:798]
{rank 0/64} MD step = 297100 step time: 00:00:00.357329 Performance: 34.552 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-09 11:32:04,193 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 109.01 -6129.9 11948 -18078 -18078 7.3553 8.3662 3.6154 3.7491e+05 2024-05-09 11:32:41,841 INFO [main.py:798]
{rank 0/64} MD step = 297200 step time: 00:00:00.363234 Performance: 34.553 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-09 11:32:46,716 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 111.85 -5849.5 12259 -18109 -18109 7.3588 8.3682 3.6145 3.75e+05 2024-05-09 11:33:24,614 INFO [main.py:798]
{rank 0/64} MD step = 297300 step time: 00:00:00.400226 Performance: 34.555 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-09 11:33:32,044 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 110.12 -5737.5 12069 -17807 -17807 7.363 8.3707 3.6143 3.7518e+05 2024-05-09 11:34:08,761 INFO [main.py:798]
{rank 0/64} MD step = 297400 step time: 00:00:00.390755 Performance: 34.556 ns/day 0.695 hours/ns 2.000 steps/s 2024-05-09 11:34:15,682 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 110.46 -5663.3 12107 -17770 -17770 7.3657 8.3745 3.6153 3.7532e+05 2024-05-09 11:34:52,718 INFO [main.py:798]
{rank 0/64} MD step = 297500 step time: 00:00:00.370067 Performance: 34.558 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 11:35:00,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 297500 59500 109.63 -5914.5 12016 -17930 -17930 7.3699 8.3766 3.6152 3.7542e+05 2024-05-09 11:35:36,514 INFO [main.py:798]
{rank 0/64} MD step = 297600 step time: 00:00:00.394056 Performance: 34.559 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 11:35:45,182 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 108.87 -5881.6 11932 -17814 -17814 7.3733 8.3794 3.6169 3.7556e+05 2024-05-09 11:36:21,361 INFO [main.py:798]
{rank 0/64} MD step = 297700 step time: 00:00:00.361729 Performance: 34.560 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 11:36:28,852 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 109.21 -6011.5 11969 -17980 -17980 7.3758 8.381 3.6176 3.7568e+05 2024-05-09 11:37:05,734 INFO [main.py:798]
{rank 0/64} MD step = 297800 step time: 00:00:00.382995 Performance: 34.562 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 11:37:12,974 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 110.67 -5786.5 12130 -17916 -17916 7.3805 8.3834 3.6187 3.7578e+05 2024-05-09 11:37:49,855 INFO [main.py:798]
{rank 0/64} MD step = 297900 step time: 00:00:00.379126 Performance: 34.563 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 11:38:03,169 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 111.33 -5421.5 12202 -17624 -17624 7.3858 8.3851 3.6205 3.7592e+05 2024-05-09 11:38:40,292 INFO [main.py:798]
{rank 0/64} MD step = 298000 step time: 00:00:00.368334 Performance: 34.563 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 11:38:48,979 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 109.19 -5992 11967 -17959 -17959 7.3896 8.3868 3.62 3.7605e+05 2024-05-09 11:39:28,014 INFO [main.py:798]
{rank 0/64} MD step = 298100 step time: 00:00:00.395520 Performance: 34.563 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 11:39:36,322 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 109.41 -5885.5 11992 -17877 -17877 7.3929 8.3889 3.6201 3.7615e+05 2024-05-09 11:40:13,448 INFO [main.py:798]
{rank 0/64} MD step = 298200 step time: 00:00:00.360473 Performance: 34.564 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 11:40:19,426 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298200 59640 111.08 -5645.5 12174 -17820 -17820 7.3947 8.3914 3.62 3.7628e+05 2024-05-09 11:41:00,040 INFO [main.py:798]
{rank 0/64} MD step = 298300 step time: 00:00:00.368535 Performance: 34.565 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 11:41:07,186 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 108.82 -5923.5 11927 -17850 -17850 7.3972 8.3943 3.6195 3.7643e+05 2024-05-09 11:41:44,001 INFO [main.py:798]
{rank 0/64} MD step = 298400 step time: 00:00:00.354732 Performance: 34.567 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 11:41:52,511 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298400 59680 110.31 -5949.8 12090 -18039 -18039 7.3984 8.395 3.6194 3.7653e+05 2024-05-09 11:42:27,448 INFO [main.py:798]
{rank 0/64} MD step = 298500 step time: 00:00:00.338750 Performance: 34.568 ns/day 0.694 hours/ns 2.000 steps/s 2024-05-09 11:42:34,174 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 108.54 -5938.9 11896 -17835 -17835 7.4023 8.3989 3.6193 3.7665e+05 2024-05-09 11:43:10,870 INFO [main.py:798]
{rank 0/64} MD step = 298600 step time: 00:00:00.327746 Performance: 34.570 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:43:17,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298600 59720 110.68 -5891.7 12130 -18022 -18022 7.407 8.4026 3.6188 3.7676e+05 2024-05-09 11:43:55,302 INFO [main.py:798]
{rank 0/64} MD step = 298700 step time: 00:00:00.356426 Performance: 34.571 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:44:02,927 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 111.13 -5640.4 12180 -17820 -17820 7.411 8.4046 3.6204 3.7689e+05 2024-05-09 11:44:40,801 INFO [main.py:798]
{rank 0/64} MD step = 298800 step time: 00:00:00.330658 Performance: 34.572 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:44:47,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 298800 59760 110.52 -5801.1 12113 -17914 -17914 7.4142 8.4051 3.6199 3.7698e+05 2024-05-09 11:45:25,073 INFO [main.py:798]
{rank 0/64} MD step = 298900 step time: 00:00:00.387821 Performance: 34.573 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:45:30,237 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 110.77 -5643.8 12140 -17784 -17784 7.4142 8.4077 3.6197 3.7718e+05 2024-05-09 11:46:09,856 INFO [main.py:798]
{rank 0/64} MD step = 299000 step time: 00:00:00.387091 Performance: 34.575 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:46:20,654 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 110.34 -5304.9 12093 -17398 -17398 7.4177 8.4078 3.6218 3.7729e+05 2024-05-09 11:46:57,907 INFO [main.py:798]
{rank 0/64} MD step = 299100 step time: 00:00:00.405649 Performance: 34.575 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:47:06,600 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 109.43 -5741.6 11994 -17736 -17736 7.4204 8.4105 3.6234 3.7738e+05 2024-05-09 11:47:43,880 INFO [main.py:798]
{rank 0/64} MD step = 299200 step time: 00:00:00.369087 Performance: 34.576 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:47:50,156 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 109.83 -5570.4 12037 -17608 -17608 7.4243 8.4113 3.6231 3.7752e+05 2024-05-09 11:48:27,577 INFO [main.py:798]
{rank 0/64} MD step = 299300 step time: 00:00:00.339636 Performance: 34.577 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:48:35,369 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 109.63 -5746.6 12016 -17762 -17762 7.4287 8.4139 3.6224 3.7763e+05 2024-05-09 11:49:12,197 INFO [main.py:798]
{rank 0/64} MD step = 299400 step time: 00:00:00.353904 Performance: 34.579 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:49:19,513 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 108.26 -6096.5 11865 -17962 -17962 7.4334 8.4165 3.6227 3.7774e+05 2024-05-09 11:49:56,750 INFO [main.py:798]
{rank 0/64} MD step = 299500 step time: 00:00:00.355889 Performance: 34.580 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:50:05,692 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 108.18 -5860.5 11857 -17717 -17717 7.4373 8.4188 3.6215 3.779e+05 2024-05-09 11:50:43,384 INFO [main.py:798]
{rank 0/64} MD step = 299600 step time: 00:00:00.342999 Performance: 34.581 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:50:52,251 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 108.99 -5818.8 11945 -17764 -17764 7.4401 8.4205 3.6213 3.78e+05 2024-05-09 11:51:28,869 INFO [main.py:798]
{rank 0/64} MD step = 299700 step time: 00:00:00.342347 Performance: 34.582 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:51:35,657 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 110.06 -5465.8 12063 -17529 -17529 7.4434 8.4239 3.6212 3.7813e+05 2024-05-09 11:52:16,589 INFO [main.py:798]
{rank 0/64} MD step = 299800 step time: 00:00:00.395149 Performance: 34.582 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:52:23,432 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 110.12 -5725.3 12070 -17795 -17795 7.4464 8.4248 3.6219 3.7823e+05 2024-05-09 11:53:00,878 INFO [main.py:798]
{rank 0/64} MD step = 299900 step time: 00:00:00.344125 Performance: 34.583 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:53:11,304 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 108.87 -5905.6 11932 -17838 -17838 7.4483 8.4256 3.622 3.7837e+05 2024-05-09 11:53:47,880 INFO [main.py:798]
{rank 0/64} MD step = 300000 step time: 00:00:00.361807 Performance: 34.584 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:53:55,461 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 109.82 -6000.7 12037 -18037 -18037 7.4539 8.4291 3.6227 3.7844e+05 2024-05-09 11:54:34,853 INFO [main.py:798]
{rank 0/64} MD step = 300100 step time: 00:00:00.368129 Performance: 34.585 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:54:42,454 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 108.49 -5980.7 11891 -17872 -17872 7.4577 8.432 3.6229 3.7857e+05 2024-05-09 11:55:30,087 INFO [main.py:798]
{rank 0/64} MD step = 300200 step time: 00:00:00.396762 Performance: 34.584 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:55:35,644 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 110.59 -5753.7 12121 -17874 -17874 7.4589 8.4339 3.6223 3.787e+05 2024-05-09 11:56:12,632 INFO [main.py:798]
{rank 0/64} MD step = 300300 step time: 00:00:00.380928 Performance: 34.585 ns/day 0.694 hours/ns 2.001 steps/s 2024-05-09 11:56:19,060 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 110.59 -5708.3 12120 -17829 -17829 7.4645 8.4352 3.623 3.7884e+05 2024-05-09 11:56:56,715 INFO [main.py:798]
{rank 0/64} MD step = 300400 step time: 00:00:00.377366 Performance: 34.587 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 11:57:04,553 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 110.6 -5930 12122 -18052 -18052 7.4672 8.4367 3.6225 3.7893e+05 2024-05-09 11:57:41,295 INFO [main.py:798]
{rank 0/64} MD step = 300500 step time: 00:00:00.367623 Performance: 34.588 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 11:57:50,069 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 109.95 -5768.7 12050 -17819 -17819 7.4699 8.438 3.6241 3.791e+05 2024-05-09 11:58:28,235 INFO [main.py:798]
{rank 0/64} MD step = 300600 step time: 00:00:00.361770 Performance: 34.589 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 11:58:33,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300600 60120 110.59 -5869.9 12121 -17991 -17991 7.4751 8.4397 3.6245 3.7924e+05 2024-05-09 11:59:11,438 INFO [main.py:798]
{rank 0/64} MD step = 300700 step time: 00:00:00.352954 Performance: 34.590 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 11:59:20,048 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 109.86 -6066 12041 -18107 -18107 7.4788 8.4425 3.6253 3.793e+05 2024-05-09 11:59:57,974 INFO [main.py:798]
{rank 0/64} MD step = 300800 step time: 00:00:00.353039 Performance: 34.591 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:00:07,096 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 300800 60160 108.6 -6056.9 11903 -17960 -17960 7.4815 8.4437 3.625 3.7948e+05 2024-05-09 12:00:43,898 INFO [main.py:798]
{rank 0/64} MD step = 300900 step time: 00:00:00.398021 Performance: 34.592 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:00:52,365 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 108.83 -6196.9 11927 -18124 -18124 7.4846 8.4452 3.625 3.7959e+05 2024-05-09 12:01:30,111 INFO [main.py:798]
{rank 0/64} MD step = 301000 step time: 00:00:00.359858 Performance: 34.593 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:01:38,375 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 110.26 -5959 12084 -18043 -18043 7.4894 8.4468 3.6252 3.797e+05 2024-05-09 12:02:19,595 INFO [main.py:798]
{rank 0/64} MD step = 301100 step time: 00:00:00.398056 Performance: 34.593 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:02:27,175 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 108.46 -5827.4 11888 -17715 -17715 7.4919 8.4474 3.6239 3.7989e+05 2024-05-09 12:03:03,479 INFO [main.py:798]
{rank 0/64} MD step = 301200 step time: 00:00:00.357440 Performance: 34.594 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:03:10,981 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 109.75 -5953.1 12029 -17982 -17982 7.4942 8.448 3.6224 3.7998e+05 2024-05-09 12:03:47,161 INFO [main.py:798]
{rank 0/64} MD step = 301300 step time: 00:00:00.363857 Performance: 34.596 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:03:54,651 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 111.27 -5751 12195 -17946 -17946 7.4975 8.4499 3.6256 3.8014e+05 2024-05-09 12:04:33,238 INFO [main.py:798]
{rank 0/64} MD step = 301400 step time: 00:00:00.373882 Performance: 34.597 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:04:40,842 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 110 -5802 12056 -17858 -17858 7.499 8.4513 3.6252 3.8028e+05 2024-05-09 12:05:17,735 INFO [main.py:798]
{rank 0/64} MD step = 301500 step time: 00:00:00.364044 Performance: 34.598 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:05:25,560 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 107.58 -6241.3 11791 -18032 -18032 7.5055 8.4533 3.6259 3.8037e+05 2024-05-09 12:06:03,667 INFO [main.py:798]
{rank 0/64} MD step = 301600 step time: 00:00:00.362512 Performance: 34.599 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:06:11,145 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 109.9 -5860.5 12045 -17905 -17905 7.5089 8.4555 3.6261 3.8053e+05 2024-05-09 12:06:48,522 INFO [main.py:798]
{rank 0/64} MD step = 301700 step time: 00:00:00.349918 Performance: 34.600 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:06:56,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301700 60340 109.31 -6068 11980 -18048 -18048 7.5119 8.4585 3.6254 3.8067e+05 2024-05-09 12:07:34,459 INFO [main.py:798]
{rank 0/64} MD step = 301800 step time: 00:00:00.371014 Performance: 34.601 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:07:42,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 301800 60360 110.13 -5954 12071 -18025 -18025 7.5166 8.4614 3.6263 3.8077e+05 2024-05-09 12:08:19,060 INFO [main.py:798]
{rank 0/64} MD step = 301900 step time: 00:00:00.375767 Performance: 34.602 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:08:26,511 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 109.5 -5979.2 12001 -17980 -17980 7.52 8.463 3.6246 3.8091e+05 2024-05-09 12:09:04,465 INFO [main.py:798]
{rank 0/64} MD step = 302000 step time: 00:00:00.386965 Performance: 34.603 ns/day 0.694 hours/ns 2.002 steps/s 2024-05-09 12:09:11,469 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 109.63 -5830.5 12016 -17846 -17846 7.523 8.4647 3.6247 3.8106e+05 2024-05-09 12:09:48,618 INFO [main.py:798]
{rank 0/64} MD step = 302100 step time: 00:00:00.399175 Performance: 34.604 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 12:09:57,410 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 109.37 -5980.8 11988 -17968 -17968 7.5249 8.4653 3.6258 3.8117e+05 2024-05-09 12:10:35,454 INFO [main.py:798]
{rank 0/64} MD step = 302200 step time: 00:00:00.389720 Performance: 34.605 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 12:10:42,439 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 109.17 -5957.7 11965 -17923 -17923 7.5299 8.4677 3.6259 3.8133e+05 2024-05-09 12:11:20,077 INFO [main.py:798]
{rank 0/64} MD step = 302300 step time: 00:00:00.408593 Performance: 34.606 ns/day 0.694 hours/ns 2.003 steps/s 2024-05-09 12:11:27,628 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 111.14 -6004.2 12181 -18185 -18185 7.5346 8.4688 3.626 3.814e+05 2024-05-09 12:12:04,818 INFO [main.py:798]
{rank 0/64} MD step = 302400 step time: 00:00:00.392693 Performance: 34.608 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:12:17,843 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 111.16 -5699.2 12183 -17883 -17883 7.5371 8.4711 3.6274 3.8155e+05 2024-05-09 12:12:55,006 INFO [main.py:798]
{rank 0/64} MD step = 302500 step time: 00:00:00.368526 Performance: 34.608 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:13:00,171 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 112.13 -5421.3 12290 -17711 -17711 7.5413 8.4751 3.6273 3.8171e+05 2024-05-09 12:13:39,646 INFO [main.py:798]
{rank 0/64} MD step = 302600 step time: 00:00:00.389248 Performance: 34.609 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:13:46,638 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302600 60520 110.27 -5891.8 12085 -17977 -17977 7.5444 8.4767 3.6261 3.8182e+05 2024-05-09 12:14:22,711 INFO [main.py:798]
{rank 0/64} MD step = 302700 step time: 00:00:00.391788 Performance: 34.610 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:14:29,404 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 110.41 -5780 12101 -17881 -17881 7.5463 8.4805 3.6265 3.8195e+05 2024-05-09 12:15:06,323 INFO [main.py:798]
{rank 0/64} MD step = 302800 step time: 00:00:00.390078 Performance: 34.612 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:15:11,379 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302800 60560 109.86 -5705.9 12041 -17747 -17747 7.5483 8.4814 3.6268 3.8207e+05 2024-05-09 12:15:49,086 INFO [main.py:798]
{rank 0/64} MD step = 302900 step time: 00:00:00.363975 Performance: 34.613 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:15:57,841 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 302900 60580 109.5 -5805 12001 -17806 -17806 7.5527 8.484 3.6282 3.8219e+05 2024-05-09 12:16:34,397 INFO [main.py:798]
{rank 0/64} MD step = 303000 step time: 00:00:00.355148 Performance: 34.614 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:16:42,631 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 110.82 -5697.8 12146 -17844 -17844 7.5566 8.4849 3.6303 3.8233e+05 2024-05-09 12:17:20,470 INFO [main.py:798]
{rank 0/64} MD step = 303100 step time: 00:00:00.379249 Performance: 34.615 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:17:27,582 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 110.65 -5619.9 12127 -17747 -17747 7.5591 8.4884 3.6314 3.8244e+05 2024-05-09 12:18:06,195 INFO [main.py:798]
{rank 0/64} MD step = 303200 step time: 00:00:00.394848 Performance: 34.616 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:18:14,113 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 109.52 -5751 12003 -17754 -17754 7.5615 8.4891 3.6314 3.8256e+05 2024-05-09 12:18:52,969 INFO [main.py:798]
{rank 0/64} MD step = 303300 step time: 00:00:00.384411 Performance: 34.617 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:19:00,903 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 110.36 -5730.6 12096 -17826 -17826 7.5669 8.4921 3.6318 3.827e+05 2024-05-09 12:19:36,890 INFO [main.py:798]
{rank 0/64} MD step = 303400 step time: 00:00:00.361901 Performance: 34.618 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:19:43,720 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 110.42 -5709.9 12103 -17813 -17813 7.5694 8.4922 3.6318 3.8283e+05 2024-05-09 12:20:21,786 INFO [main.py:798]
{rank 0/64} MD step = 303500 step time: 00:00:00.366966 Performance: 34.620 ns/day 0.693 hours/ns 2.003 steps/s 2024-05-09 12:20:27,263 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 110.43 -5833.1 12104 -17937 -17937 7.5723 8.4954 3.6329 3.8294e+05 2024-05-09 12:21:07,134 INFO [main.py:798]
{rank 0/64} MD step = 303600 step time: 00:00:00.370672 Performance: 34.621 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:21:13,847 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 303600 60720 109.41 -5906.4 11992 -17898 -17898 7.5757 8.4983 3.6332 3.8306e+05 2024-05-09 12:21:51,732 INFO [main.py:798]
{rank 0/64} MD step = 303700 step time: 00:00:00.421057 Performance: 34.622 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:21:59,198 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 110.38 -5935.7 12098 -18034 -18034 7.5786 8.5009 3.6324 3.8315e+05 2024-05-09 12:22:39,020 INFO [main.py:798]
{rank 0/64} MD step = 303800 step time: 00:00:00.363021 Performance: 34.622 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:22:46,699 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 111.27 -5614.1 12195 -17810 -17810 7.5811 8.5017 3.6325 3.8331e+05 2024-05-09 12:23:24,030 INFO [main.py:798]
{rank 0/64} MD step = 303900 step time: 00:00:00.371097 Performance: 34.623 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:23:32,295 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 109.14 -5923.4 11962 -17886 -17886 7.5851 8.5028 3.6316 3.8346e+05 2024-05-09 12:24:09,957 INFO [main.py:798]
{rank 0/64} MD step = 304000 step time: 00:00:00.382297 Performance: 34.624 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:24:16,214 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 108.93 -5661.4 11939 -17600 -17600 7.5887 8.5044 3.6292 3.836e+05 2024-05-09 12:24:54,897 INFO [main.py:798]
{rank 0/64} MD step = 304100 step time: 00:00:00.361332 Performance: 34.626 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:25:01,375 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 109.3 -5945.1 11979 -17924 -17924 7.5921 8.5082 3.6293 3.8369e+05 2024-05-09 12:25:38,872 INFO [main.py:798]
{rank 0/64} MD step = 304200 step time: 00:00:00.385991 Performance: 34.627 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:25:49,539 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 110.79 -5710.3 12142 -17853 -17853 7.5956 8.5103 3.6305 3.8385e+05 2024-05-09 12:26:26,452 INFO [main.py:798]
{rank 0/64} MD step = 304300 step time: 00:00:00.417544 Performance: 34.627 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:26:33,797 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 110.86 -5552.3 12151 -17703 -17703 7.5994 8.5151 3.6295 3.8397e+05 2024-05-09 12:27:11,180 INFO [main.py:798]
{rank 0/64} MD step = 304400 step time: 00:00:00.346714 Performance: 34.629 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:27:17,867 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 110.08 -5899.7 12065 -17964 -17964 7.6024 8.5175 3.6286 3.8406e+05 2024-05-09 12:27:55,997 INFO [main.py:798]
{rank 0/64} MD step = 304500 step time: 00:00:00.364743 Performance: 34.630 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:28:02,592 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 109.4 -5858.7 11990 -17849 -17849 7.6051 8.52 3.6292 3.8419e+05 2024-05-09 12:28:39,226 INFO [main.py:798]
{rank 0/64} MD step = 304600 step time: 00:00:00.401862 Performance: 34.631 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:28:46,251 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 111.07 -5774.7 12173 -17948 -17948 7.6086 8.5205 3.6295 3.843e+05 2024-05-09 12:29:23,212 INFO [main.py:798]
{rank 0/64} MD step = 304700 step time: 00:00:00.377061 Performance: 34.633 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:29:29,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304700 60940 110.25 -5694 12083 -17777 -17777 7.6104 8.5245 3.6318 3.8445e+05 2024-05-09 12:30:07,360 INFO [main.py:798]
{rank 0/64} MD step = 304800 step time: 00:00:00.397220 Performance: 34.634 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:30:15,565 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 111.3 -5599.6 12199 -17798 -17798 7.6125 8.5274 3.6344 3.8454e+05 2024-05-09 12:30:52,330 INFO [main.py:798]
{rank 0/64} MD step = 304900 step time: 00:00:00.357220 Performance: 34.635 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:30:57,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 304900 60980 110.09 -5933.6 12066 -18000 -18000 7.6154 8.5295 3.6341 3.8469e+05 2024-05-09 12:31:35,896 INFO [main.py:798]
{rank 0/64} MD step = 305000 step time: 00:00:00.383643 Performance: 34.636 ns/day 0.693 hours/ns 2.004 steps/s 2024-05-09 12:31:42,428 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 109.64 -5902.2 12016 -17919 -17919 7.6191 8.5304 3.6351 3.8479e+05 2024-05-09 12:32:19,492 INFO [main.py:798]
{rank 0/64} MD step = 305100 step time: 00:00:00.374330 Performance: 34.638 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:32:33,044 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 111.25 -5741.9 12193 -17935 -17935 7.622 8.5333 3.6351 3.8489e+05 2024-05-09 12:33:09,529 INFO [main.py:798]
{rank 0/64} MD step = 305200 step time: 00:00:00.378926 Performance: 34.638 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:33:15,020 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 109.28 -5958.8 11978 -17937 -17937 7.627 8.5347 3.6368 3.8501e+05 2024-05-09 12:33:52,102 INFO [main.py:798]
{rank 0/64} MD step = 305300 step time: 00:00:00.359237 Performance: 34.640 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:33:58,515 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 111.43 -5676.7 12213 -17890 -17890 7.6314 8.5371 3.6339 3.8515e+05 2024-05-09 12:34:40,924 INFO [main.py:798]
{rank 0/64} MD step = 305400 step time: 00:00:00.381347 Performance: 34.640 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:34:48,274 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 109.52 -5957.4 12004 -17961 -17961 7.6348 8.5375 3.6331 3.8521e+05 2024-05-09 12:35:25,085 INFO [main.py:798]
{rank 0/64} MD step = 305500 step time: 00:00:00.388579 Performance: 34.641 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:35:30,423 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 110.67 -5766.9 12130 -17897 -17897 7.638 8.5407 3.6327 3.8536e+05 2024-05-09 12:36:09,177 INFO [main.py:798]
{rank 0/64} MD step = 305600 step time: 00:00:00.405244 Performance: 34.642 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:36:14,968 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 109.5 -5706.3 12002 -17708 -17708 7.6409 8.5406 3.632 3.8553e+05 2024-05-09 12:36:51,472 INFO [main.py:798]
{rank 0/64} MD step = 305700 step time: 00:00:00.373126 Performance: 34.644 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:36:55,928 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 109.28 -5821.5 11977 -17798 -17798 7.643 8.5426 3.6307 3.8566e+05 2024-05-09 12:37:34,518 INFO [main.py:798]
{rank 0/64} MD step = 305800 step time: 00:00:00.395799 Performance: 34.646 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:37:46,235 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 110.94 -5684.3 12160 -17844 -17844 7.647 8.5446 3.6318 3.8577e+05 2024-05-09 12:38:29,398 INFO [main.py:798]
{rank 0/64} MD step = 305900 step time: 00:00:00.412341 Performance: 34.645 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:38:34,453 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 305900 61180 109.88 -5827.4 12043 -17871 -17871 7.6502 8.5478 3.6321 3.8591e+05 2024-05-09 12:39:12,529 INFO [main.py:798]
{rank 0/64} MD step = 306000 step time: 00:00:00.368805 Performance: 34.646 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:39:19,541 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 108.62 -5852.6 11905 -17758 -17758 7.6551 8.5514 3.6336 3.8603e+05 2024-05-09 12:39:56,827 INFO [main.py:798]
{rank 0/64} MD step = 306100 step time: 00:00:00.402665 Performance: 34.647 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:40:02,666 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 109.69 -5590.3 12022 -17612 -17612 7.6574 8.5553 3.634 3.8616e+05 2024-05-09 12:40:40,163 INFO [main.py:798]
{rank 0/64} MD step = 306200 step time: 00:00:00.364481 Performance: 34.649 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:40:47,781 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 111.63 -5368.3 12234 -17603 -17603 7.6618 8.5582 3.6316 3.8627e+05 2024-05-09 12:41:25,618 INFO [main.py:798]
{rank 0/64} MD step = 306300 step time: 00:00:00.393452 Performance: 34.650 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:41:33,354 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 110.01 -5472.1 12057 -17529 -17529 7.6671 8.5607 3.6317 3.8639e+05 2024-05-09 12:42:11,894 INFO [main.py:798]
{rank 0/64} MD step = 306400 step time: 00:00:00.376317 Performance: 34.651 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:42:18,855 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 110.85 -5516.8 12149 -17666 -17666 7.6705 8.5623 3.6308 3.8654e+05 2024-05-09 12:42:55,223 INFO [main.py:798]
{rank 0/64} MD step = 306500 step time: 00:00:00.370302 Performance: 34.652 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:43:01,839 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 109.96 -5579.4 12052 -17631 -17631 7.676 8.5649 3.6326 3.8668e+05 2024-05-09 12:43:39,037 INFO [main.py:798]
{rank 0/64} MD step = 306600 step time: 00:00:00.354765 Performance: 34.653 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:43:46,214 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 112.75 -5195.1 12357 -17552 -17552 7.6807 8.5669 3.6334 3.8678e+05 2024-05-09 12:44:23,600 INFO [main.py:798]
{rank 0/64} MD step = 306700 step time: 00:00:00.357360 Performance: 34.655 ns/day 0.693 hours/ns 2.005 steps/s 2024-05-09 12:44:31,749 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 109.43 -5699.7 11994 -17694 -17694 7.6849 8.5688 3.6336 3.8692e+05 2024-05-09 12:45:08,419 INFO [main.py:798]
{rank 0/64} MD step = 306800 step time: 00:00:00.344080 Performance: 34.656 ns/day 0.693 hours/ns 2.006 steps/s 2024-05-09 12:45:14,542 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 109.49 -5668.1 12000 -17668 -17668 7.6876 8.5706 3.6343 3.8702e+05 2024-05-09 12:45:53,064 INFO [main.py:798]
{rank 0/64} MD step = 306900 step time: 00:00:00.351806 Performance: 34.657 ns/day 0.693 hours/ns 2.006 steps/s 2024-05-09 12:45:59,199 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 110.28 -5494.9 12087 -17582 -17582 7.692 8.573 3.6341 3.8717e+05 2024-05-09 12:46:36,879 INFO [main.py:798]
{rank 0/64} MD step = 307000 step time: 00:00:00.396551 Performance: 34.658 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:46:43,950 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 307000 61400 110.39 -5561.8 12099 -17661 -17661 7.698 8.5757 3.6342 3.873e+05 2024-05-09 12:47:22,696 INFO [main.py:798]
{rank 0/64} MD step = 307100 step time: 00:00:00.417886 Performance: 34.659 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:47:28,942 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 109.38 -5772.7 11988 -17761 -17761 7.7018 8.5779 3.6345 3.8739e+05 2024-05-09 12:48:06,610 INFO [main.py:798]
{rank 0/64} MD step = 307200 step time: 00:00:00.393479 Performance: 34.661 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:48:13,888 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 108.93 -5674.3 11939 -17614 -17614 7.7054 8.5798 3.6366 3.875e+05 2024-05-09 12:48:51,211 INFO [main.py:798]
{rank 0/64} MD step = 307300 step time: 00:00:00.399182 Performance: 34.662 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:48:58,527 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 109.86 -5684.1 12040 -17725 -17725 7.71 8.5813 3.6365 3.8764e+05 2024-05-09 12:49:36,171 INFO [main.py:798]
{rank 0/64} MD step = 307400 step time: 00:00:00.393074 Performance: 34.663 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:49:42,612 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 109.26 -6040.6 11975 -18015 -18015 7.7138 8.5819 3.6365 3.8775e+05 2024-05-09 12:50:19,714 INFO [main.py:798]
{rank 0/64} MD step = 307500 step time: 00:00:00.387293 Performance: 34.664 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:50:27,398 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 109.65 -5918.6 12018 -17936 -17936 7.7184 8.5833 3.6365 3.879e+05 2024-05-09 12:51:04,916 INFO [main.py:798]
{rank 0/64} MD step = 307600 step time: 00:00:00.346271 Performance: 34.665 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:51:10,621 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 109 -5955.9 11947 -17903 -17903 7.7208 8.5848 3.6361 3.8803e+05 2024-05-09 12:51:46,974 INFO [main.py:798]
{rank 0/64} MD step = 307700 step time: 00:00:00.367409 Performance: 34.667 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:51:55,800 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 109.09 -5947.4 11957 -17904 -17904 7.7257 8.5877 3.6367 3.8816e+05 2024-05-09 12:52:33,089 INFO [main.py:798]
{rank 0/64} MD step = 307800 step time: 00:00:00.359034 Performance: 34.668 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:52:39,937 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 109.59 -5676.1 12011 -17688 -17688 7.7299 8.5913 3.6371 3.8827e+05 2024-05-09 12:53:17,598 INFO [main.py:798]
{rank 0/64} MD step = 307900 step time: 00:00:00.361408 Performance: 34.669 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:53:25,608 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 109.72 -5596.5 12026 -17622 -17622 7.7332 8.5941 3.6381 3.8844e+05 2024-05-09 12:54:02,784 INFO [main.py:798]
{rank 0/64} MD step = 308000 step time: 00:00:00.357310 Performance: 34.670 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:54:07,258 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 108.26 -6020.2 11865 -17885 -17885 7.7374 8.5972 3.6376 3.8853e+05 2024-05-09 12:54:46,345 INFO [main.py:798]
{rank 0/64} MD step = 308100 step time: 00:00:00.386784 Performance: 34.672 ns/day 0.692 hours/ns 2.006 steps/s 2024-05-09 12:54:55,190 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 109.56 -5782.2 12008 -17790 -17790 7.7394 8.5992 3.6385 3.8865e+05 2024-05-09 12:55:32,461 INFO [main.py:798]
{rank 0/64} MD step = 308200 step time: 00:00:00.381237 Performance: 34.673 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 12:55:39,150 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 308200 61640 110.23 -5715 12081 -17796 -17796 7.7436 8.6008 3.6383 3.8882e+05 2024-05-09 12:56:21,264 INFO [main.py:798]
{rank 0/64} MD step = 308300 step time: 00:00:00.365303 Performance: 34.673 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 12:56:29,985 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 110 -5717.7 12057 -17774 -17774 7.7457 8.6032 3.6392 3.8894e+05 2024-05-09 12:57:06,906 INFO [main.py:798]
{rank 0/64} MD step = 308400 step time: 00:00:00.369408 Performance: 34.674 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 12:57:13,657 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 109.49 -5721.7 12000 -17722 -17722 7.7496 8.6064 3.6389 3.8909e+05 2024-05-09 12:57:52,501 INFO [main.py:798]
{rank 0/64} MD step = 308500 step time: 00:00:00.376447 Performance: 34.675 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 12:57:58,398 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 110.97 -5946.1 12162 -18109 -18109 7.7536 8.6096 3.6387 3.892e+05 2024-05-09 12:58:35,893 INFO [main.py:798]
{rank 0/64} MD step = 308600 step time: 00:00:00.384022 Performance: 34.676 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 12:58:45,634 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 110.76 -5712.5 12139 -17852 -17852 7.7588 8.613 3.64 3.8937e+05 2024-05-09 12:59:23,452 INFO [main.py:798]
{rank 0/64} MD step = 308700 step time: 00:00:00.370020 Performance: 34.677 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 12:59:35,746 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 108.48 -5763 11890 -17653 -17653 7.7649 8.6134 3.6417 3.895e+05 2024-05-09 13:00:16,293 INFO [main.py:798]
{rank 0/64} MD step = 308800 step time: 00:00:00.389377 Performance: 34.676 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:00:26,663 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 107.39 -6279.2 11770 -18049 -18049 7.7682 8.616 3.6418 3.8961e+05 2024-05-09 13:01:04,948 INFO [main.py:798]
{rank 0/64} MD step = 308900 step time: 00:00:00.388923 Performance: 34.676 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:01:12,566 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 110.34 -5631.1 12094 -17725 -17725 7.7703 8.6196 3.6433 3.8976e+05 2024-05-09 13:01:49,446 INFO [main.py:798]
{rank 0/64} MD step = 309000 step time: 00:00:00.375152 Performance: 34.677 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:01:57,065 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 108.12 -5892.4 11851 -17743 -17743 7.7727 8.6232 3.6438 3.8987e+05 2024-05-09 13:02:34,516 INFO [main.py:798]
{rank 0/64} MD step = 309100 step time: 00:00:00.418596 Performance: 34.678 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:02:39,949 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 109.82 -5620.1 12037 -17657 -17657 7.778 8.6238 3.6451 3.9e+05 2024-05-09 13:03:18,334 INFO [main.py:798]
{rank 0/64} MD step = 309200 step time: 00:00:00.349919 Performance: 34.680 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:03:25,711 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 110.44 -5805.8 12104 -17910 -17910 7.7808 8.625 3.6463 3.9009e+05 2024-05-09 13:04:01,683 INFO [main.py:798]
{rank 0/64} MD step = 309300 step time: 00:00:00.358394 Performance: 34.681 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:04:09,013 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 108.84 -5738.5 11929 -17668 -17668 7.7846 8.6281 3.6473 3.9021e+05 2024-05-09 13:04:49,109 INFO [main.py:798]
{rank 0/64} MD step = 309400 step time: 00:00:00.399783 Performance: 34.682 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:04:57,137 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 109.64 -5747.7 12017 -17765 -17765 7.7878 8.6315 3.6472 3.9036e+05 2024-05-09 13:05:35,307 INFO [main.py:798]
{rank 0/64} MD step = 309500 step time: 00:00:00.396926 Performance: 34.683 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:05:42,130 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 109.5 -5496.6 12002 -17498 -17498 7.7907 8.6325 3.649 3.905e+05 2024-05-09 13:06:23,279 INFO [main.py:798]
{rank 0/64} MD step = 309600 step time: 00:00:00.397797 Performance: 34.683 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:06:29,127 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 110.23 -5377.9 12081 -17459 -17459 7.7944 8.6346 3.6475 3.906e+05 2024-05-09 13:07:08,145 INFO [main.py:798]
{rank 0/64} MD step = 309700 step time: 00:00:00.385909 Performance: 34.684 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:07:17,359 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 108.2 -5709 11859 -17568 -17568 7.7987 8.6369 3.6484 3.9072e+05 2024-05-09 13:07:57,521 INFO [main.py:798]
{rank 0/64} MD step = 309800 step time: 00:00:00.374049 Performance: 34.684 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:08:04,895 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 309800 61960 110.06 -5379.3 12062 -17442 -17442 7.8011 8.6395 3.6493 3.9086e+05 2024-05-09 13:08:39,706 INFO [main.py:798]
{rank 0/64} MD step = 309900 step time: 00:00:00.345923 Performance: 34.686 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:08:44,635 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 110.62 -5471.9 12124 -17596 -17596 7.805 8.6401 3.6506 3.9096e+05 2024-05-09 13:09:23,229 INFO [main.py:798]
{rank 0/64} MD step = 310000 step time: 00:00:00.385009 Performance: 34.687 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:09:30,271 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 109.87 -5707.9 12042 -17750 -17750 7.8096 8.6405 3.6502 3.9107e+05 2024-05-09 13:10:07,524 INFO [main.py:798]
{rank 0/64} MD step = 310100 step time: 00:00:00.365180 Performance: 34.689 ns/day 0.692 hours/ns 2.007 steps/s 2024-05-09 13:10:12,793 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 109.56 -5644.5 12008 -17653 -17653 7.8132 8.6431 3.6498 3.912e+05 2024-05-09 13:10:49,444 INFO [main.py:798]
{rank 0/64} MD step = 310200 step time: 00:00:00.388075 Performance: 34.690 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:10:56,518 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 110.28 -5875.1 12087 -17962 -17962 7.8168 8.6453 3.6518 3.913e+05 2024-05-09 13:11:33,522 INFO [main.py:798]
{rank 0/64} MD step = 310300 step time: 00:00:00.372501 Performance: 34.692 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:11:40,206 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 109.04 -5965.5 11951 -17916 -17916 7.8195 8.6491 3.6523 3.9142e+05 2024-05-09 13:12:17,400 INFO [main.py:798]
{rank 0/64} MD step = 310400 step time: 00:00:00.352011 Performance: 34.693 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:12:24,467 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 110.23 -5819.9 12081 -17901 -17901 7.8234 8.6519 3.652 3.9159e+05 2024-05-09 13:13:05,034 INFO [main.py:798]
{rank 0/64} MD step = 310500 step time: 00:00:00.371851 Performance: 34.694 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:13:12,464 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 110.61 -5630.3 12123 -17754 -17754 7.8257 8.6536 3.6512 3.9175e+05 2024-05-09 13:13:49,268 INFO [main.py:798]
{rank 0/64} MD step = 310600 step time: 00:00:00.380169 Performance: 34.695 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:13:53,981 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 110.29 -5671.8 12088 -17759 -17759 7.8285 8.6558 3.6508 3.919e+05 2024-05-09 13:14:32,080 INFO [main.py:798]
{rank 0/64} MD step = 310700 step time: 00:00:00.374572 Performance: 34.696 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:14:39,274 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 110.06 -5708.9 12062 -17771 -17771 7.8316 8.6591 3.6522 3.92e+05 2024-05-09 13:15:15,702 INFO [main.py:798]
{rank 0/64} MD step = 310800 step time: 00:00:00.363183 Performance: 34.698 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:15:23,518 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 109.85 -5800.9 12040 -17841 -17841 7.8341 8.662 3.6504 3.9208e+05 2024-05-09 13:16:04,961 INFO [main.py:798]
{rank 0/64} MD step = 310900 step time: 00:00:00.407055 Performance: 34.698 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:16:10,409 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 110.06 -5594.8 12063 -17658 -17658 7.8395 8.6619 3.6507 3.9219e+05 2024-05-09 13:16:48,826 INFO [main.py:798]
{rank 0/64} MD step = 311000 step time: 00:00:00.337006 Performance: 34.699 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:16:55,615 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 110.78 -5559.2 12142 -17701 -17701 7.8407 8.6635 3.6494 3.923e+05 2024-05-09 13:17:32,476 INFO [main.py:798]
{rank 0/64} MD step = 311100 step time: 00:00:00.365520 Performance: 34.701 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:17:39,901 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 109.36 -5698.1 11986 -17684 -17684 7.8451 8.665 3.6497 3.9244e+05 2024-05-09 13:18:17,030 INFO [main.py:798]
{rank 0/64} MD step = 311200 step time: 00:00:00.391626 Performance: 34.702 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:18:22,961 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 311200 62240 110.02 -5740.1 12059 -17799 -17799 7.8489 8.6663 3.6491 3.9255e+05 2024-05-09 13:19:01,336 INFO [main.py:798]
{rank 0/64} MD step = 311300 step time: 00:00:00.372196 Performance: 34.703 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:19:10,580 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 109.89 -5727.2 12044 -17772 -17772 7.8535 8.6701 3.6517 3.9266e+05 2024-05-09 13:19:47,708 INFO [main.py:798]
{rank 0/64} MD step = 311400 step time: 00:00:00.369257 Performance: 34.704 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:19:54,592 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 111.01 -5563.4 12167 -17731 -17731 7.856 8.6741 3.6518 3.9282e+05 2024-05-09 13:20:31,719 INFO [main.py:798]
{rank 0/64} MD step = 311500 step time: 00:00:00.338961 Performance: 34.705 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:20:39,388 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 110.64 -5512.5 12126 -17639 -17639 7.8593 8.6781 3.6515 3.9294e+05 2024-05-09 13:21:15,737 INFO [main.py:798]
{rank 0/64} MD step = 311600 step time: 00:00:00.405478 Performance: 34.706 ns/day 0.692 hours/ns 2.008 steps/s 2024-05-09 13:21:24,312 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 111.14 -5764.7 12181 -17946 -17946 7.8613 8.6798 3.6538 3.9301e+05 2024-05-09 13:22:02,589 INFO [main.py:798]
{rank 0/64} MD step = 311700 step time: 00:00:00.411853 Performance: 34.707 ns/day 0.692 hours/ns 2.009 steps/s 2024-05-09 13:22:10,579 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 108.49 -5830.9 11891 -17722 -17722 7.8666 8.6828 3.6527 3.9319e+05 2024-05-09 13:22:47,428 INFO [main.py:798]
{rank 0/64} MD step = 311800 step time: 00:00:00.381130 Performance: 34.708 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:23:01,587 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 110.28 -5597.1 12087 -17684 -17684 7.8703 8.6845 3.6528 3.9329e+05 2024-05-09 13:23:39,028 INFO [main.py:798]
{rank 0/64} MD step = 311900 step time: 00:00:00.361125 Performance: 34.708 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:23:47,119 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 109.67 -5744.1 12020 -17764 -17764 7.8726 8.6866 3.6537 3.9342e+05 2024-05-09 13:24:24,343 INFO [main.py:798]
{rank 0/64} MD step = 312000 step time: 00:00:00.397116 Performance: 34.709 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:24:31,465 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 109.58 -5557.5 12010 -17567 -17567 7.8769 8.6885 3.655 3.9357e+05 2024-05-09 13:25:10,059 INFO [main.py:798]
{rank 0/64} MD step = 312100 step time: 00:00:00.382981 Performance: 34.710 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:25:16,025 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 109.03 -5822 11950 -17772 -17772 7.879 8.6905 3.6561 3.9363e+05 2024-05-09 13:25:53,602 INFO [main.py:798]
{rank 0/64} MD step = 312200 step time: 00:00:00.383054 Performance: 34.711 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:26:01,623 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 109.72 -5581.6 12025 -17607 -17607 7.8844 8.6915 3.6564 3.9377e+05 2024-05-09 13:26:37,385 INFO [main.py:798]
{rank 0/64} MD step = 312300 step time: 00:00:00.378689 Performance: 34.712 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:26:45,164 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 109.93 -5505.7 12048 -17554 -17554 7.8895 8.6927 3.6571 3.9392e+05 2024-05-09 13:27:27,231 INFO [main.py:798]
{rank 0/64} MD step = 312400 step time: 00:00:00.415402 Performance: 34.712 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:27:32,898 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 109.8 -5576.3 12034 -17610 -17610 7.8937 8.695 3.6575 3.9401e+05 2024-05-09 13:28:10,915 INFO [main.py:798]
{rank 0/64} MD step = 312500 step time: 00:00:00.382700 Performance: 34.714 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:28:19,271 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 110.39 -5475.3 12099 -17574 -17574 7.8984 8.6969 3.6581 3.9415e+05 2024-05-09 13:28:56,841 INFO [main.py:798]
{rank 0/64} MD step = 312600 step time: 00:00:00.384663 Performance: 34.715 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:29:03,492 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 109.77 -5487.7 12030 -17518 -17518 7.9008 8.7002 3.6596 3.9426e+05 2024-05-09 13:29:40,908 INFO [main.py:798]
{rank 0/64} MD step = 312700 step time: 00:00:00.360443 Performance: 34.716 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:29:47,713 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 110.86 -5561.1 12150 -17711 -17711 7.9047 8.7019 3.6596 3.9435e+05 2024-05-09 13:30:24,145 INFO [main.py:798]
{rank 0/64} MD step = 312800 step time: 00:00:00.389283 Performance: 34.717 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:30:32,613 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 110.83 -5772.5 12147 -17919 -17919 7.9079 8.7058 3.6608 3.9449e+05 2024-05-09 13:31:10,237 INFO [main.py:798]
{rank 0/64} MD step = 312900 step time: 00:00:00.374394 Performance: 34.718 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:31:27,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 312900 62580 111.19 -5557.1 12187 -17744 -17744 7.9097 8.7087 3.6604 3.9464e+05 2024-05-09 13:32:06,938 INFO [main.py:798]
{rank 0/64} MD step = 313000 step time: 00:00:00.365911 Performance: 34.717 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:32:19,980 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 109.84 -5720.8 12039 -17760 -17760 7.9134 8.7121 3.6624 3.9471e+05 2024-05-09 13:32:55,517 INFO [main.py:798]
{rank 0/64} MD step = 313100 step time: 00:00:00.364104 Performance: 34.717 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:33:03,054 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 107.89 -5859.6 11825 -17684 -17684 7.9162 8.716 3.6621 3.9485e+05 2024-05-09 13:33:40,929 INFO [main.py:798]
{rank 0/64} MD step = 313200 step time: 00:00:00.381998 Performance: 34.718 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:33:47,620 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313200 62640 111.81 -5519.9 12255 -17775 -17775 7.9208 8.7178 3.6631 3.9498e+05 2024-05-09 13:34:25,061 INFO [main.py:798]
{rank 0/64} MD step = 313300 step time: 00:00:00.412620 Performance: 34.719 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:34:31,473 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 109.94 -5878.3 12050 -17928 -17928 7.9239 8.7198 3.6643 3.9507e+05 2024-05-09 13:35:09,026 INFO [main.py:798]
{rank 0/64} MD step = 313400 step time: 00:00:00.375050 Performance: 34.720 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:35:16,224 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 109.98 -5914.4 12054 -17968 -17968 7.9281 8.7222 3.6653 3.9524e+05 2024-05-09 13:35:53,173 INFO [main.py:798]
{rank 0/64} MD step = 313500 step time: 00:00:00.375576 Performance: 34.722 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:35:58,339 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313500 62700 109.78 -5894.7 12032 -17927 -17927 7.9315 8.7263 3.6651 3.9534e+05 2024-05-09 13:36:36,669 INFO [main.py:798]
{rank 0/64} MD step = 313600 step time: 00:00:00.400281 Performance: 34.723 ns/day 0.691 hours/ns 2.009 steps/s 2024-05-09 13:36:43,107 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 110.62 -5848.2 12124 -17972 -17972 7.9354 8.7287 3.6658 3.9551e+05 2024-05-09 13:37:19,137 INFO [main.py:798]
{rank 0/64} MD step = 313700 step time: 00:00:00.368980 Performance: 34.725 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:37:26,212 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 110.66 -5540.9 12128 -17669 -17669 7.9408 8.7304 3.666 3.9564e+05 2024-05-09 13:38:04,090 INFO [main.py:798]
{rank 0/64} MD step = 313800 step time: 00:00:00.850696 Performance: 34.726 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:38:09,899 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 108.3 -5807 11870 -17677 -17677 7.9459 8.7335 3.6661 3.958e+05 2024-05-09 13:38:47,160 INFO [main.py:798]
{rank 0/64} MD step = 313900 step time: 00:00:00.380754 Performance: 34.727 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:38:54,295 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 313900 62780 108.83 -5802.3 11928 -17731 -17731 7.9502 8.7345 3.6671 3.9594e+05 2024-05-09 13:39:30,438 INFO [main.py:798]
{rank 0/64} MD step = 314000 step time: 00:00:00.349300 Performance: 34.729 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:39:37,066 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314000 62800 109.43 -5789.4 11994 -17783 -17783 7.953 8.7371 3.6685 3.9608e+05 2024-05-09 13:40:14,067 INFO [main.py:798]
{rank 0/64} MD step = 314100 step time: 00:00:00.366490 Performance: 34.730 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:40:23,867 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 110.76 -5511 12139 -17650 -17650 7.9563 8.7395 3.6702 3.962e+05 2024-05-09 13:41:03,149 INFO [main.py:798]
{rank 0/64} MD step = 314200 step time: 00:00:00.403849 Performance: 34.730 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:41:16,553 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 109.02 -5803.5 11948 -17752 -17752 7.9597 8.7428 3.6721 3.9634e+05 2024-05-09 13:41:56,405 INFO [main.py:798]
{rank 0/64} MD step = 314300 step time: 00:00:00.389531 Performance: 34.729 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:42:01,737 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 110.04 -5689 12061 -17750 -17750 7.9657 8.7446 3.6741 3.9644e+05 2024-05-09 13:42:39,322 INFO [main.py:798]
{rank 0/64} MD step = 314400 step time: 00:00:00.375871 Performance: 34.731 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:42:45,774 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 109.08 -5712 11955 -17667 -17667 7.9693 8.7465 3.6746 3.9662e+05 2024-05-09 13:43:21,867 INFO [main.py:798]
{rank 0/64} MD step = 314500 step time: 00:00:00.370769 Performance: 34.732 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:43:27,798 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 109.76 -5741.9 12030 -17772 -17772 7.9745 8.7501 3.6746 3.967e+05 2024-05-09 13:44:06,106 INFO [main.py:798]
{rank 0/64} MD step = 314600 step time: 00:00:00.368419 Performance: 34.734 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:44:12,020 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 108.72 -5987.4 11916 -17904 -17904 7.9786 8.7526 3.6738 3.9678e+05 2024-05-09 13:44:48,394 INFO [main.py:798]
{rank 0/64} MD step = 314700 step time: 00:00:00.362261 Performance: 34.735 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:44:54,735 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 111.33 -5454.5 12202 -17656 -17656 7.981 8.7558 3.6765 3.9693e+05 2024-05-09 13:45:32,512 INFO [main.py:798]
{rank 0/64} MD step = 314800 step time: 00:00:00.372065 Performance: 34.737 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:45:39,098 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 314800 62960 109.62 -5728.2 12015 -17743 -17743 7.9833 8.7575 3.6786 3.9705e+05 2024-05-09 13:46:16,919 INFO [main.py:798]
{rank 0/64} MD step = 314900 step time: 00:00:00.419778 Performance: 34.738 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:46:25,434 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 109.4 -5893.7 11990 -17884 -17884 7.9869 8.7592 3.6779 3.9714e+05 2024-05-09 13:47:03,865 INFO [main.py:798]
{rank 0/64} MD step = 315000 step time: 00:00:00.376962 Performance: 34.738 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:47:12,126 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315000 63000 109.97 -5971.6 12053 -18024 -18024 7.9906 8.7618 3.6789 3.9725e+05 2024-05-09 13:47:48,733 INFO [main.py:798]
{rank 0/64} MD step = 315100 step time: 00:00:00.367594 Performance: 34.739 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:47:55,446 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 110.7 -5718.2 12132 -17851 -17851 7.9952 8.7636 3.6805 3.9739e+05 2024-05-09 13:48:32,125 INFO [main.py:798]
{rank 0/64} MD step = 315200 step time: 00:00:00.381652 Performance: 34.741 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:48:39,074 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 110.43 -5783.2 12104 -17887 -17887 8.0006 8.7656 3.6796 3.9754e+05 2024-05-09 13:49:20,915 INFO [main.py:798]
{rank 0/64} MD step = 315300 step time: 00:00:00.393827 Performance: 34.741 ns/day 0.691 hours/ns 2.010 steps/s 2024-05-09 13:49:26,453 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 109.68 -5910.6 12022 -17932 -17932 8.0013 8.7678 3.6816 3.9766e+05 2024-05-09 13:50:01,633 INFO [main.py:798]
{rank 0/64} MD step = 315400 step time: 00:00:00.357673 Performance: 34.743 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:50:07,962 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 109.83 -5816.5 12038 -17854 -17854 8.0031 8.7698 3.683 3.978e+05 2024-05-09 13:50:45,104 INFO [main.py:798]
{rank 0/64} MD step = 315500 step time: 00:00:00.372320 Performance: 34.744 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:50:52,311 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315500 63100 110.89 -5802.3 12153 -17956 -17956 8.0083 8.7732 3.683 3.9792e+05 2024-05-09 13:51:28,674 INFO [main.py:798]
{rank 0/64} MD step = 315600 step time: 00:00:00.390839 Performance: 34.746 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:51:34,201 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 110.81 -5658.4 12145 -17803 -17803 8.0143 8.7763 3.6851 3.9804e+05 2024-05-09 13:52:18,683 INFO [main.py:798]
{rank 0/64} MD step = 315700 step time: 00:00:00.386320 Performance: 34.746 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:52:31,012 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315700 63140 109.3 -5825.4 11979 -17804 -17804 8.0185 8.778 3.6842 3.9818e+05 2024-05-09 13:53:07,989 INFO [main.py:798]
{rank 0/64} MD step = 315800 step time: 00:00:00.377532 Performance: 34.746 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:53:13,671 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 110.17 -5902.8 12075 -17978 -17978 8.0227 8.78 3.6843 3.9828e+05 2024-05-09 13:53:49,891 INFO [main.py:798]
{rank 0/64} MD step = 315900 step time: 00:00:00.376588 Performance: 34.748 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:53:55,927 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 315900 63180 110.42 -5774 12102 -17876 -17876 8.0268 8.7823 3.6838 3.9844e+05 2024-05-09 13:54:32,455 INFO [main.py:798]
{rank 0/64} MD step = 316000 step time: 00:00:00.407393 Performance: 34.749 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:54:37,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316000 63200 108.96 -6007.3 11942 -17949 -17949 8.0289 8.7846 3.6822 3.9855e+05 2024-05-09 13:55:17,766 INFO [main.py:798]
{rank 0/64} MD step = 316100 step time: 00:00:00.387321 Performance: 34.750 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:55:24,874 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 110.57 -5652.6 12118 -17771 -17771 8.0338 8.7867 3.683 3.9872e+05 2024-05-09 13:56:01,099 INFO [main.py:798]
{rank 0/64} MD step = 316200 step time: 00:00:00.389853 Performance: 34.752 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:56:14,280 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 109.49 -5873.3 12001 -17874 -17874 8.0374 8.7888 3.6818 3.9881e+05 2024-05-09 13:56:50,454 INFO [main.py:798]
{rank 0/64} MD step = 316300 step time: 00:00:00.374836 Performance: 34.752 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:56:57,366 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 108.19 -5946.8 11858 -17804 -17804 8.0422 8.7904 3.6816 3.9898e+05 2024-05-09 13:57:34,309 INFO [main.py:798]
{rank 0/64} MD step = 316400 step time: 00:00:00.365111 Performance: 34.753 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:57:41,971 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 111.01 -5758.4 12167 -17925 -17925 8.0475 8.7933 3.6814 3.9908e+05 2024-05-09 13:58:19,757 INFO [main.py:798]
{rank 0/64} MD step = 316500 step time: 00:00:00.373016 Performance: 34.754 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:58:27,611 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316500 63300 109.37 -5981.2 11987 -17968 -17968 8.0512 8.7968 3.6815 3.9918e+05 2024-05-09 13:59:05,619 INFO [main.py:798]
{rank 0/64} MD step = 316600 step time: 00:00:00.347778 Performance: 34.755 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:59:13,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 316600 63320 110.5 -5886.5 12111 -17998 -17998 8.0549 8.7995 3.6793 3.9933e+05 2024-05-09 13:59:49,284 INFO [main.py:798]
{rank 0/64} MD step = 316700 step time: 00:00:00.375200 Performance: 34.756 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 13:59:57,294 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 108.24 -6054.3 11863 -17918 -17918 8.0579 8.8019 3.6789 3.9946e+05 2024-05-09 14:00:35,697 INFO [main.py:798]
{rank 0/64} MD step = 316800 step time: 00:00:00.380995 Performance: 34.757 ns/day 0.691 hours/ns 2.011 steps/s 2024-05-09 14:00:43,551 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 109.06 -5973.8 11953 -17927 -17927 8.0617 8.806 3.6802 3.9957e+05 2024-05-09 14:01:20,300 INFO [main.py:798]
{rank 0/64} MD step = 316900 step time: 00:00:00.343771 Performance: 34.758 ns/day 0.690 hours/ns 2.011 steps/s 2024-05-09 14:01:27,389 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 110.01 -5906.5 12058 -17964 -17964 8.0648 8.8074 3.6796 3.9973e+05 2024-05-09 14:02:04,264 INFO [main.py:798]
{rank 0/64} MD step = 317000 step time: 00:00:00.391088 Performance: 34.759 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:02:12,680 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 111.83 -5735.4 12257 -17993 -17993 8.0703 8.8088 3.6799 3.9986e+05 2024-05-09 14:02:49,738 INFO [main.py:798]
{rank 0/64} MD step = 317100 step time: 00:00:00.364528 Performance: 34.760 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:02:59,966 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 110.84 -5747.2 12148 -17895 -17895 8.0742 8.8102 3.6797 3.9996e+05 2024-05-09 14:03:38,403 INFO [main.py:798]
{rank 0/64} MD step = 317200 step time: 00:00:00.380297 Performance: 34.760 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:03:43,874 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 111.29 -5676.5 12198 -17874 -17874 8.0774 8.8129 3.6797 4.0008e+05 2024-05-09 14:04:23,828 INFO [main.py:798]
{rank 0/64} MD step = 317300 step time: 00:00:00.397218 Performance: 34.761 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:04:29,903 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 108.96 -6042.8 11942 -17985 -17985 8.0811 8.8153 3.6781 4.0022e+05 2024-05-09 14:05:08,040 INFO [main.py:798]
{rank 0/64} MD step = 317400 step time: 00:00:00.415468 Performance: 34.763 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:05:15,037 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 109.5 -6059.9 12002 -18062 -18062 8.0825 8.8178 3.677 4.0033e+05 2024-05-09 14:05:51,153 INFO [main.py:798]
{rank 0/64} MD step = 317500 step time: 00:00:00.376982 Performance: 34.764 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:05:59,633 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 108.81 -6015.3 11925 -17941 -17941 8.087 8.8198 3.6757 4.0051e+05 2024-05-09 14:06:37,614 INFO [main.py:798]
{rank 0/64} MD step = 317600 step time: 00:00:00.382186 Performance: 34.765 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:06:44,699 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 110.07 -6043 12064 -18107 -18107 8.0918 8.8242 3.6759 4.0066e+05 2024-05-09 14:07:20,784 INFO [main.py:798]
{rank 0/64} MD step = 317700 step time: 00:00:00.317832 Performance: 34.766 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:07:40,333 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 107.39 -6137.2 11770 -17908 -17908 8.0948 8.8246 3.6748 4.0082e+05 2024-05-09 14:08:16,814 INFO [main.py:798]
{rank 0/64} MD step = 317800 step time: 00:00:00.362843 Performance: 34.765 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:08:24,464 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 110.38 -5888.6 12098 -17987 -17987 8.0979 8.8271 3.6736 4.0094e+05 2024-05-09 14:09:02,868 INFO [main.py:798]
{rank 0/64} MD step = 317900 step time: 00:00:00.397987 Performance: 34.766 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:09:10,106 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 111.31 -5670.1 12199 -17870 -17870 8.1002 8.8289 3.6748 4.0104e+05 2024-05-09 14:09:46,682 INFO [main.py:798]
{rank 0/64} MD step = 318000 step time: 00:00:00.386502 Performance: 34.767 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:09:55,057 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 109.61 -5780.9 12014 -17795 -17795 8.1041 8.8297 3.6754 4.0117e+05 2024-05-09 14:10:32,569 INFO [main.py:798]
{rank 0/64} MD step = 318100 step time: 00:00:00.386612 Performance: 34.768 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:10:38,863 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 110.65 -5668.1 12127 -17795 -17795 8.107 8.8319 3.6775 4.0133e+05 2024-05-09 14:11:16,272 INFO [main.py:798]
{rank 0/64} MD step = 318200 step time: 00:00:00.419071 Performance: 34.769 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:11:24,121 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 318200 63640 109.46 -5912 11997 -17909 -17909 8.1092 8.8333 3.6783 4.0148e+05 2024-05-09 14:12:00,569 INFO [main.py:798]
{rank 0/64} MD step = 318300 step time: 00:00:00.379530 Performance: 34.770 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:12:07,177 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 108.8 -5830.9 11925 -17756 -17756 8.1107 8.8358 3.6816 4.0159e+05 2024-05-09 14:12:44,000 INFO [main.py:798]
{rank 0/64} MD step = 318400 step time: 00:00:00.352231 Performance: 34.772 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:12:52,864 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 111.58 -5724.8 12229 -17954 -17954 8.1142 8.8383 3.6827 4.0168e+05 2024-05-09 14:13:29,967 INFO [main.py:798]
{rank 0/64} MD step = 318500 step time: 00:00:00.381230 Performance: 34.772 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:13:37,280 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 109.39 -5881.5 11989 -17870 -17870 8.1173 8.8398 3.6829 4.0183e+05 2024-05-09 14:14:15,019 INFO [main.py:798]
{rank 0/64} MD step = 318600 step time: 00:00:00.383199 Performance: 34.773 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:14:25,309 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 110.4 -5716.9 12100 -17817 -17817 8.1203 8.8433 3.6831 4.0198e+05 2024-05-09 14:15:01,024 INFO [main.py:798]
{rank 0/64} MD step = 318700 step time: 00:00:00.368093 Performance: 34.774 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:15:08,722 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 109.43 -5913.1 11994 -17907 -17907 8.1231 8.8442 3.6855 4.0207e+05 2024-05-09 14:15:44,777 INFO [main.py:798]
{rank 0/64} MD step = 318800 step time: 00:00:00.368952 Performance: 34.776 ns/day 0.690 hours/ns 2.012 steps/s 2024-05-09 14:15:51,572 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 111.46 -5621.3 12216 -17838 -17838 8.1299 8.8473 3.6877 4.0218e+05 2024-05-09 14:16:28,963 INFO [main.py:798]
{rank 0/64} MD step = 318900 step time: 00:00:00.369819 Performance: 34.777 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:16:34,067 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 110.25 -5525.1 12083 -17608 -17608 8.1335 8.849 3.6879 4.0234e+05 2024-05-09 14:17:12,357 INFO [main.py:798]
{rank 0/64} MD step = 319000 step time: 00:00:00.357289 Performance: 34.778 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:17:19,998 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 110.38 -5725.4 12098 -17823 -17823 8.1371 8.852 3.6877 4.0247e+05 2024-05-09 14:17:57,794 INFO [main.py:798]
{rank 0/64} MD step = 319100 step time: 00:00:00.330363 Performance: 34.779 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:18:02,809 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 109.53 -5672.5 12004 -17677 -17677 8.1403 8.8541 3.6897 4.0264e+05 2024-05-09 14:18:41,247 INFO [main.py:798]
{rank 0/64} MD step = 319200 step time: 00:00:00.365586 Performance: 34.780 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:18:50,664 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 110.17 -5493.7 12074 -17568 -17568 8.1435 8.8557 3.6908 4.0277e+05 2024-05-09 14:19:28,417 INFO [main.py:798]
{rank 0/64} MD step = 319300 step time: 00:00:00.383339 Performance: 34.781 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:19:37,189 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 108.78 -5865.4 11922 -17787 -17787 8.1474 8.8569 3.6933 4.029e+05 2024-05-09 14:20:15,741 INFO [main.py:798]
{rank 0/64} MD step = 319400 step time: 00:00:00.358285 Performance: 34.781 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:20:22,950 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 109.64 -5508.6 12017 -17525 -17525 8.1522 8.859 3.6948 4.0305e+05 2024-05-09 14:20:59,385 INFO [main.py:798]
{rank 0/64} MD step = 319500 step time: 00:00:00.363692 Performance: 34.783 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:21:07,783 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319500 63900 109.68 -5739.6 12021 -17760 -17760 8.1561 8.8611 3.6929 4.0317e+05 2024-05-09 14:21:43,623 INFO [main.py:798]
{rank 0/64} MD step = 319600 step time: 00:00:00.357384 Performance: 34.784 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:21:49,387 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 110.02 -5878.6 12058 -17937 -17937 8.1607 8.8637 3.6948 4.0328e+05 2024-05-09 14:22:29,036 INFO [main.py:798]
{rank 0/64} MD step = 319700 step time: 00:00:00.328160 Performance: 34.785 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:22:36,151 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 110.82 -5553.8 12146 -17700 -17700 8.1656 8.8659 3.6969 4.0345e+05 2024-05-09 14:23:14,184 INFO [main.py:798]
{rank 0/64} MD step = 319800 step time: 00:00:00.370625 Performance: 34.786 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:23:26,537 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 109.8 -5823 12034 -17857 -17857 8.1686 8.8701 3.7003 4.0357e+05 2024-05-09 14:24:03,302 INFO [main.py:798]
{rank 0/64} MD step = 319900 step time: 00:00:00.359986 Performance: 34.786 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:24:11,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 319900 63980 112.37 -5348.6 12316 -17665 -17665 8.1714 8.8719 3.7 4.0369e+05 2024-05-09 14:24:47,569 INFO [main.py:798]
{rank 0/64} MD step = 320000 step time: 00:00:00.365778 Performance: 34.787 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:25:01,846 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 107.86 -5827.1 11822 -17649 -17649 8.1747 8.8732 3.6993 4.0379e+05 2024-05-09 14:25:39,784 INFO [main.py:798]
{rank 0/64} MD step = 320100 step time: 00:00:00.355417 Performance: 34.787 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:25:47,810 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 110.34 -5243.7 12094 -17338 -17338 8.1793 8.8748 3.7008 4.0396e+05 2024-05-09 14:26:25,432 INFO [main.py:798]
{rank 0/64} MD step = 320200 step time: 00:00:00.375610 Performance: 34.788 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:26:33,651 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 109.3 -5525.7 11980 -17506 -17506 8.1827 8.8766 3.7011 4.0411e+05 2024-05-09 14:27:10,841 INFO [main.py:798]
{rank 0/64} MD step = 320300 step time: 00:00:00.417913 Performance: 34.788 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:27:18,966 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 108.4 -5828.4 11881 -17709 -17709 8.1864 8.8782 3.7001 4.0421e+05 2024-05-09 14:27:55,085 INFO [main.py:798]
{rank 0/64} MD step = 320400 step time: 00:00:00.381477 Performance: 34.790 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:28:03,079 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 109 -5677.2 11947 -17624 -17624 8.1889 8.8795 3.7025 4.0438e+05 2024-05-09 14:28:38,197 INFO [main.py:798]
{rank 0/64} MD step = 320500 step time: 00:00:00.345956 Performance: 34.791 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:28:49,174 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 111.29 -5469.4 12197 -17667 -17667 8.1915 8.8819 3.7036 4.0451e+05 2024-05-09 14:29:26,340 INFO [main.py:798]
{rank 0/64} MD step = 320600 step time: 00:00:00.362345 Performance: 34.791 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:29:33,721 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 110.05 -5588.2 12062 -17650 -17650 8.1933 8.8824 3.7027 4.0465e+05 2024-05-09 14:30:12,386 INFO [main.py:798]
{rank 0/64} MD step = 320700 step time: 00:00:00.368053 Performance: 34.792 ns/day 0.690 hours/ns 2.013 steps/s 2024-05-09 14:30:19,266 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 110.34 -5552.2 12093 -17645 -17645 8.1951 8.8847 3.7035 4.0471e+05 2024-05-09 14:30:56,378 INFO [main.py:798]
{rank 0/64} MD step = 320800 step time: 00:00:00.390016 Performance: 34.793 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:31:03,995 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 109.6 -5431.6 12013 -17444 -17444 8.1989 8.8888 3.7043 4.0487e+05 2024-05-09 14:31:41,744 INFO [main.py:798]
{rank 0/64} MD step = 320900 step time: 00:00:00.375914 Performance: 34.794 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:31:49,645 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 110.93 -5618.1 12158 -17776 -17776 8.2034 8.8901 3.7039 4.0502e+05 2024-05-09 14:32:26,805 INFO [main.py:798]
{rank 0/64} MD step = 321000 step time: 00:00:00.370448 Performance: 34.795 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:32:32,759 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 110.26 -5596.6 12085 -17681 -17681 8.207 8.8908 3.705 4.0517e+05 2024-05-09 14:33:11,378 INFO [main.py:798]
{rank 0/64} MD step = 321100 step time: 00:00:00.368190 Performance: 34.797 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:33:18,849 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321100 64220 111.45 -5490.5 12215 -17706 -17706 8.2101 8.8942 3.7051 4.0526e+05 2024-05-09 14:33:55,989 INFO [main.py:798]
{rank 0/64} MD step = 321200 step time: 00:00:00.394831 Performance: 34.798 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:34:03,084 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321200 64240 109.48 -5970.6 11999 -17970 -17970 8.2168 8.8944 3.708 4.0539e+05 2024-05-09 14:34:41,702 INFO [main.py:798]
{rank 0/64} MD step = 321300 step time: 00:00:00.383427 Performance: 34.798 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:34:56,117 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 109.19 -5854.6 11967 -17822 -17822 8.2225 8.8958 3.7085 4.0558e+05 2024-05-09 14:35:32,886 INFO [main.py:798]
{rank 0/64} MD step = 321400 step time: 00:00:00.384883 Performance: 34.798 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:35:39,157 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 110.48 -5656 12108 -17764 -17764 8.227 8.8972 3.7081 4.0571e+05 2024-05-09 14:36:18,209 INFO [main.py:798]
{rank 0/64} MD step = 321500 step time: 00:00:00.372255 Performance: 34.799 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:36:26,146 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 108.65 -5724.9 11908 -17632 -17632 8.2317 8.8989 3.7074 4.0581e+05 2024-05-09 14:37:02,681 INFO [main.py:798]
{rank 0/64} MD step = 321600 step time: 00:00:00.391130 Performance: 34.800 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:37:08,217 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 111.55 -5568.3 12226 -17795 -17795 8.2367 8.9022 3.7092 4.0594e+05 2024-05-09 14:37:46,012 INFO [main.py:798]
{rank 0/64} MD step = 321700 step time: 00:00:00.366889 Performance: 34.802 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:37:57,206 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 108.99 -5843.5 11945 -17789 -17789 8.2413 8.9037 3.7076 4.0609e+05 2024-05-09 14:38:35,196 INFO [main.py:798]
{rank 0/64} MD step = 321800 step time: 00:00:00.390374 Performance: 34.802 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:38:45,560 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 111.75 -5470.4 12248 -17719 -17719 8.2475 8.9045 3.7089 4.0615e+05 2024-05-09 14:39:21,607 INFO [main.py:798]
{rank 0/64} MD step = 321900 step time: 00:00:00.368519 Performance: 34.802 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:39:28,626 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 321900 64380 110.04 -5748.6 12061 -17809 -17809 8.2507 8.9056 3.708 4.0628e+05 2024-05-09 14:40:05,307 INFO [main.py:798]
{rank 0/64} MD step = 322000 step time: 00:00:00.373329 Performance: 34.804 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:40:13,563 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 109.95 -5409.4 12051 -17460 -17460 8.2518 8.907 3.711 4.0639e+05 2024-05-09 14:40:50,932 INFO [main.py:798]
{rank 0/64} MD step = 322100 step time: 00:00:00.379488 Performance: 34.805 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:40:57,027 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 109.82 -5669.7 12036 -17706 -17706 8.2552 8.9076 3.7103 4.0651e+05 2024-05-09 14:41:34,896 INFO [main.py:798]
{rank 0/64} MD step = 322200 step time: 00:00:00.347427 Performance: 34.806 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:41:41,413 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 109.83 -5777.2 12037 -17815 -17815 8.2595 8.9112 3.711 4.0661e+05 2024-05-09 14:42:19,986 INFO [main.py:798]
{rank 0/64} MD step = 322300 step time: 00:00:00.352784 Performance: 34.807 ns/day 0.690 hours/ns 2.014 steps/s 2024-05-09 14:42:26,924 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 110.92 -5554.9 12157 -17711 -17711 8.262 8.913 3.71 4.0676e+05 2024-05-09 14:43:04,218 INFO [main.py:798]
{rank 0/64} MD step = 322400 step time: 00:00:00.372533 Performance: 34.808 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 14:43:13,231 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 110.25 -5685 12084 -17769 -17769 8.2677 8.9141 3.7105 4.0687e+05 2024-05-09 14:43:49,033 INFO [main.py:798]
{rank 0/64} MD step = 322500 step time: 00:00:00.374343 Performance: 34.809 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 14:43:56,658 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 110.81 -5559.4 12145 -17705 -17705 8.2721 8.9161 3.7111 4.07e+05 2024-05-09 14:44:35,510 INFO [main.py:798]
{rank 0/64} MD step = 322600 step time: 00:00:00.376280 Performance: 34.810 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 14:44:55,408 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 110.67 -5718.9 12130 -17849 -17849 8.278 8.9188 3.7108 4.0707e+05 2024-05-09 14:45:31,519 INFO [main.py:798]
{rank 0/64} MD step = 322700 step time: 00:00:00.368925 Performance: 34.808 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 14:45:42,026 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322700 64540 112.31 -5445.8 12309 -17755 -17755 8.2819 8.9205 3.7127 4.0723e+05 2024-05-09 14:46:18,365 INFO [main.py:798]
{rank 0/64} MD step = 322800 step time: 00:00:00.391982 Performance: 34.809 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 14:46:25,845 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322800 64560 109.22 -5897 11970 -17867 -17867 8.2851 8.9225 3.7151 4.0731e+05 2024-05-09 14:47:04,027 INFO [main.py:798]
{rank 0/64} MD step = 322900 step time: 00:00:00.346642 Performance: 34.810 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 14:47:12,596 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 322900 64580 111.31 -5599.7 12199 -17799 -17799 8.2902 8.9237 3.7165 4.0746e+05 2024-05-09 14:47:50,508 INFO [main.py:798]
{rank 0/64} MD step = 323000 step time: 00:00:00.368522 Performance: 34.810 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 14:47:59,748 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323000 64600 109.99 -5872.8 12055 -17928 -17928 8.2932 8.9259 3.7159 4.0761e+05 2024-05-09 14:48:37,248 INFO [main.py:798]
{rank 0/64} MD step = 323100 step time: 00:00:00.349177 Performance: 34.811 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:48:51,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323100 64620 111.16 -5857 12183 -18041 -18041 8.2981 8.9262 3.7174 4.0772e+05 2024-05-09 14:49:29,445 INFO [main.py:798]
{rank 0/64} MD step = 323200 step time: 00:00:00.405793 Performance: 34.811 ns/day 0.689 hours/ns 2.014 steps/s 2024-05-09 14:49:38,647 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 109.7 -5840.6 12023 -17863 -17863 8.3028 8.9279 3.7177 4.0788e+05 2024-05-09 14:50:15,187 INFO [main.py:798]
{rank 0/64} MD step = 323300 step time: 00:00:00.426108 Performance: 34.811 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:50:25,931 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 111.99 -5543.7 12274 -17818 -17818 8.3058 8.9288 3.7176 4.0803e+05 2024-05-09 14:51:06,770 INFO [main.py:798]
{rank 0/64} MD step = 323400 step time: 00:00:00.379662 Performance: 34.811 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:51:13,875 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 111.26 -5553.8 12194 -17748 -17748 8.3111 8.9302 3.7183 4.0817e+05 2024-05-09 14:51:50,616 INFO [main.py:798]
{rank 0/64} MD step = 323500 step time: 00:00:00.380842 Performance: 34.812 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:51:57,432 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 110.42 -5686.1 12102 -17788 -17788 8.3138 8.9318 3.7188 4.083e+05 2024-05-09 14:52:34,805 INFO [main.py:798]
{rank 0/64} MD step = 323600 step time: 00:00:00.378457 Performance: 34.813 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:52:42,987 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 323600 64720 110.75 -5638 12139 -17777 -17777 8.3175 8.9359 3.7191 4.0843e+05 2024-05-09 14:53:19,703 INFO [main.py:798]
{rank 0/64} MD step = 323700 step time: 00:00:00.379236 Performance: 34.814 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:53:28,361 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 110.02 -5718.4 12059 -17777 -17777 8.321 8.9388 3.7208 4.0858e+05 2024-05-09 14:54:05,286 INFO [main.py:798]
{rank 0/64} MD step = 323800 step time: 00:00:00.355234 Performance: 34.815 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:54:13,234 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 109.72 -5951.8 12025 -17977 -17977 8.3247 8.9421 3.7221 4.0864e+05 2024-05-09 14:54:50,273 INFO [main.py:798]
{rank 0/64} MD step = 323900 step time: 00:00:00.372730 Performance: 34.816 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:54:56,632 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 109.71 -6103.5 12024 -18128 -18128 8.3289 8.945 3.7206 4.088e+05 2024-05-09 14:55:33,778 INFO [main.py:798]
{rank 0/64} MD step = 324000 step time: 00:00:00.374646 Performance: 34.818 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:55:40,312 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 109.76 -5823.9 12030 -17854 -17854 8.3338 8.947 3.722 4.0892e+05 2024-05-09 14:56:19,717 INFO [main.py:798]
{rank 0/64} MD step = 324100 step time: 00:00:00.385313 Performance: 34.818 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:56:27,566 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 111.2 -5698.2 12188 -17886 -17886 8.3398 8.9478 3.7226 4.0902e+05 2024-05-09 14:57:04,327 INFO [main.py:798]
{rank 0/64} MD step = 324200 step time: 00:00:00.365863 Performance: 34.820 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:57:10,845 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 110.28 -5904.4 12086 -17991 -17991 8.3434 8.9482 3.725 4.0917e+05 2024-05-09 14:57:48,433 INFO [main.py:798]
{rank 0/64} MD step = 324300 step time: 00:00:00.358626 Performance: 34.821 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:57:55,848 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 108.51 -5930.5 11893 -17823 -17823 8.3477 8.9496 3.7274 4.093e+05 2024-05-09 14:58:34,481 INFO [main.py:798]
{rank 0/64} MD step = 324400 step time: 00:00:00.337612 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:58:42,561 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 110.15 -6085.2 12073 -18158 -18158 8.3508 8.9529 3.7286 4.0941e+05 2024-05-09 14:59:19,695 INFO [main.py:798]
{rank 0/64} MD step = 324500 step time: 00:00:00.409703 Performance: 34.822 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 14:59:26,891 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 108.16 -5997.3 11854 -17851 -17851 8.3569 8.9553 3.7298 4.0954e+05 2024-05-09 15:00:00,662 INFO [main.py:798]
{rank 0/64} MD step = 324600 step time: 00:00:00.335375 Performance: 34.824 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 15:00:08,651 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 111.19 -5746.7 12186 -17933 -17933 8.3596 8.9559 3.7299 4.0967e+05 2024-05-09 15:00:44,621 INFO [main.py:798]
{rank 0/64} MD step = 324700 step time: 00:00:00.354444 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 15:00:51,407 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 111.59 -5645.5 12231 -17876 -17876 8.3629 8.9577 3.7309 4.0976e+05 2024-05-09 15:01:30,881 INFO [main.py:798]
{rank 0/64} MD step = 324800 step time: 00:00:00.402110 Performance: 34.826 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 15:01:38,240 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 108.12 -5978.7 11850 -17828 -17828 8.3669 8.9594 3.7316 4.0989e+05 2024-05-09 15:02:15,123 INFO [main.py:798]
{rank 0/64} MD step = 324900 step time: 00:00:00.374550 Performance: 34.827 ns/day 0.689 hours/ns 2.015 steps/s 2024-05-09 15:02:22,654 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 112.05 -5695.9 12281 -17977 -17977 8.3708 8.9627 3.7309 4.1003e+05 2024-05-09 15:02:58,646 INFO [main.py:798]
{rank 0/64} MD step = 325000 step time: 00:00:00.382729 Performance: 34.829 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:03:06,601 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 108.64 -5943.2 11907 -17850 -17850 8.3749 8.9643 3.73 4.1017e+05 2024-05-09 15:03:44,911 INFO [main.py:798]
{rank 0/64} MD step = 325100 step time: 00:00:00.403585 Performance: 34.829 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:03:51,345 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 110.18 -5793 12076 -17869 -17869 8.3747 8.9662 3.7299 4.1026e+05 2024-05-09 15:04:28,585 INFO [main.py:798]
{rank 0/64} MD step = 325200 step time: 00:00:00.372966 Performance: 34.831 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:04:37,486 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325200 65040 110.15 -5595.9 12072 -17668 -17668 8.3771 8.9687 3.729 4.1045e+05 2024-05-09 15:05:13,642 INFO [main.py:798]
{rank 0/64} MD step = 325300 step time: 00:00:00.399389 Performance: 34.832 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:05:22,030 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 109.03 -5820.5 11950 -17770 -17770 8.3797 8.9685 3.7298 4.1059e+05 2024-05-09 15:05:59,742 INFO [main.py:798]
{rank 0/64} MD step = 325400 step time: 00:00:00.375199 Performance: 34.833 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:06:05,472 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 110.58 -5609.9 12120 -17730 -17730 8.3838 8.97 3.7312 4.1069e+05 2024-05-09 15:06:43,945 INFO [main.py:798]
{rank 0/64} MD step = 325500 step time: 00:00:00.370515 Performance: 34.834 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:06:51,159 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 110.56 -5486.2 12117 -17603 -17603 8.3873 8.9708 3.7318 4.1084e+05 2024-05-09 15:07:28,593 INFO [main.py:798]
{rank 0/64} MD step = 325600 step time: 00:00:00.384939 Performance: 34.835 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:07:39,486 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 109.28 -5512.4 11977 -17489 -17489 8.3903 8.9717 3.7315 4.1099e+05 2024-05-09 15:08:16,680 INFO [main.py:798]
{rank 0/64} MD step = 325700 step time: 00:00:00.390840 Performance: 34.835 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:08:25,890 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 109.81 -5730.2 12035 -17765 -17765 8.3938 8.9726 3.7322 4.1108e+05 2024-05-09 15:09:05,186 INFO [main.py:798]
{rank 0/64} MD step = 325800 step time: 00:00:00.394684 Performance: 34.835 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:09:12,122 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 325800 65160 108.76 -5670.4 11920 -17590 -17590 8.3944 8.9733 3.7326 4.1126e+05 2024-05-09 15:09:48,836 INFO [main.py:798]
{rank 0/64} MD step = 325900 step time: 00:00:00.385088 Performance: 34.837 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:09:56,631 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 110.6 -5526.1 12122 -17648 -17648 8.3983 8.9754 3.7324 4.1136e+05 2024-05-09 15:10:33,138 INFO [main.py:798]
{rank 0/64} MD step = 326000 step time: 00:00:00.362479 Performance: 34.838 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:10:40,332 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 110.52 -5588.8 12114 -17702 -17702 8.4026 8.9792 3.7325 4.1149e+05 2024-05-09 15:11:17,563 INFO [main.py:798]
{rank 0/64} MD step = 326100 step time: 00:00:00.378329 Performance: 34.839 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:11:26,445 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 110.66 -5755.9 12128 -17884 -17884 8.4057 8.9811 3.7337 4.1161e+05 2024-05-09 15:12:02,875 INFO [main.py:798]
{rank 0/64} MD step = 326200 step time: 00:00:00.372281 Performance: 34.840 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:12:10,239 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 109.65 -5985.9 12018 -18004 -18004 8.4098 8.9809 3.735 4.1172e+05 2024-05-09 15:12:46,987 INFO [main.py:798]
{rank 0/64} MD step = 326300 step time: 00:00:00.378996 Performance: 34.841 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:12:53,923 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 110.7 -5902.6 12133 -18036 -18036 8.4136 8.9812 3.7338 4.1182e+05 2024-05-09 15:13:30,424 INFO [main.py:798]
{rank 0/64} MD step = 326400 step time: 00:00:00.376910 Performance: 34.842 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:13:36,626 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 111.05 -5761.3 12171 -17932 -17932 8.4155 8.9828 3.7342 4.1195e+05 2024-05-09 15:14:12,146 INFO [main.py:798]
{rank 0/64} MD step = 326500 step time: 00:00:00.348371 Performance: 34.844 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:14:21,625 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 109.55 -5909 12007 -17916 -17916 8.4177 8.9844 3.7358 4.1213e+05 2024-05-09 15:15:00,505 INFO [main.py:798]
{rank 0/64} MD step = 326600 step time: 00:00:00.397054 Performance: 34.844 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:15:08,408 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 110.12 -5738 12069 -17808 -17808 8.4214 8.987 3.7365 4.1224e+05 2024-05-09 15:15:46,156 INFO [main.py:798]
{rank 0/64} MD step = 326700 step time: 00:00:00.343792 Performance: 34.845 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:15:53,437 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 109.47 -6005.2 11998 -18004 -18004 8.4241 8.9894 3.7375 4.1235e+05 2024-05-09 15:16:35,842 INFO [main.py:798]
{rank 0/64} MD step = 326800 step time: 00:00:00.381919 Performance: 34.845 ns/day 0.689 hours/ns 2.016 steps/s 2024-05-09 15:16:46,054 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 326800 65360 109.08 -5961.1 11956 -17917 -17917 8.4266 8.9898 3.7384 4.1251e+05 2024-05-09 15:17:22,545 INFO [main.py:798]
{rank 0/64} MD step = 326900 step time: 00:00:00.394212 Performance: 34.846 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:17:29,531 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 111.22 -5654.5 12190 -17844 -17844 8.4286 8.9914 3.7398 4.1268e+05 2024-05-09 15:18:07,191 INFO [main.py:798]
{rank 0/64} MD step = 327000 step time: 00:00:00.372968 Performance: 34.847 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:18:17,980 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327000 65400 111.01 -5731.4 12166 -17898 -17898 8.4334 8.9931 3.7416 4.1279e+05 2024-05-09 15:18:58,414 INFO [main.py:798]
{rank 0/64} MD step = 327100 step time: 00:00:00.394194 Performance: 34.846 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:19:05,262 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 108.91 -5912.7 11937 -17850 -17850 8.437 8.9955 3.7405 4.1296e+05 2024-05-09 15:19:41,228 INFO [main.py:798]
{rank 0/64} MD step = 327200 step time: 00:00:00.382554 Performance: 34.848 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:19:52,051 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 107.93 -6301.9 11829 -18131 -18131 8.4402 8.999 3.7419 4.1306e+05 2024-05-09 15:20:30,521 INFO [main.py:798]
{rank 0/64} MD step = 327300 step time: 00:00:00.372842 Performance: 34.848 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:20:38,984 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327300 65460 109.41 -5750 11992 -17742 -17742 8.4426 9.0015 3.7427 4.1319e+05 2024-05-09 15:21:16,057 INFO [main.py:798]
{rank 0/64} MD step = 327400 step time: 00:00:00.393662 Performance: 34.849 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:21:24,268 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 110.6 -5813.2 12122 -17935 -17935 8.4445 9.0029 3.7429 4.133e+05 2024-05-09 15:22:02,982 INFO [main.py:798]
{rank 0/64} MD step = 327500 step time: 00:00:00.382193 Performance: 34.849 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:22:10,836 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 111.34 -5634.6 12203 -17837 -17837 8.4491 9.005 3.7432 4.1343e+05 2024-05-09 15:22:47,739 INFO [main.py:798]
{rank 0/64} MD step = 327600 step time: 00:00:00.395248 Performance: 34.850 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:22:54,048 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 109.68 -5944.2 12021 -17965 -17965 8.454 9.0078 3.7444 4.1353e+05 2024-05-09 15:23:30,152 INFO [main.py:798]
{rank 0/64} MD step = 327700 step time: 00:00:00.389221 Performance: 34.852 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:23:38,290 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 107.96 -6197.7 11832 -18030 -18030 8.4584 9.0108 3.744 4.1368e+05 2024-05-09 15:24:14,815 INFO [main.py:798]
{rank 0/64} MD step = 327800 step time: 00:00:00.410791 Performance: 34.853 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:24:23,996 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327800 65560 110.23 -5956.6 12081 -18038 -18038 8.4615 9.0132 3.7443 4.138e+05 2024-05-09 15:25:01,509 INFO [main.py:798]
{rank 0/64} MD step = 327900 step time: 00:00:00.369628 Performance: 34.854 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:25:08,083 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 327900 65580 109.7 -6054.6 12023 -18078 -18078 8.4655 9.0136 3.7438 4.139e+05 2024-05-09 15:25:44,991 INFO [main.py:798]
{rank 0/64} MD step = 328000 step time: 00:00:00.377298 Performance: 34.855 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:25:54,781 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 110.12 -5909.2 12070 -17979 -17979 8.4704 9.0159 3.7464 4.1403e+05 2024-05-09 15:26:32,870 INFO [main.py:798]
{rank 0/64} MD step = 328100 step time: 00:00:00.416564 Performance: 34.855 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:26:40,612 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 110.17 -5802.1 12075 -17877 -17877 8.4738 9.0204 3.7477 4.1419e+05 2024-05-09 15:27:17,747 INFO [main.py:798]
{rank 0/64} MD step = 328200 step time: 00:00:00.379192 Performance: 34.856 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:27:25,822 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328200 65640 110.24 -6067.7 12082 -18150 -18150 8.4762 9.0231 3.7481 4.1425e+05 2024-05-09 15:28:01,348 INFO [main.py:798]
{rank 0/64} MD step = 328300 step time: 00:00:00.384617 Performance: 34.858 ns/day 0.689 hours/ns 2.017 steps/s 2024-05-09 15:28:09,088 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 108.77 -6014.9 11922 -17937 -17937 8.4801 9.0259 3.7495 4.144e+05 2024-05-09 15:28:46,386 INFO [main.py:798]
{rank 0/64} MD step = 328400 step time: 00:00:00.384115 Performance: 34.859 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 15:28:53,470 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 109.79 -5844.4 12033 -17878 -17878 8.483 9.029 3.7505 4.1451e+05 2024-05-09 15:29:34,566 INFO [main.py:798]
{rank 0/64} MD step = 328500 step time: 00:00:00.359196 Performance: 34.859 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 15:29:41,991 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 328500 65700 110.43 -5837.9 12103 -17941 -17941 8.4875 9.0324 3.7508 4.1462e+05 2024-05-09 15:30:19,234 INFO [main.py:798]
{rank 0/64} MD step = 328600 step time: 00:00:00.349743 Performance: 34.860 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 15:30:24,258 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 110.37 -5886.6 12097 -17983 -17983 8.4893 9.0351 3.7508 4.148e+05 2024-05-09 15:31:02,770 INFO [main.py:798]
{rank 0/64} MD step = 328700 step time: 00:00:00.338161 Performance: 34.861 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 15:31:10,031 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 109.52 -5817.5 12003 -17821 -17821 8.4935 9.0369 3.7529 4.1491e+05 2024-05-09 15:31:47,138 INFO [main.py:798]
{rank 0/64} MD step = 328800 step time: 00:00:00.388031 Performance: 34.862 ns/day 0.688 hours/ns 2.017 steps/s 2024-05-09 15:31:54,008 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 111.52 -5458 12222 -17680 -17680 8.497 9.0386 3.7528 4.1504e+05 2024-05-09 15:32:35,699 INFO [main.py:798]
{rank 0/64} MD step = 328900 step time: 00:00:00.409772 Performance: 34.862 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:32:42,345 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 111.36 -5835 12206 -18041 -18041 8.5002 9.0406 3.7532 4.1513e+05 2024-05-09 15:33:20,306 INFO [main.py:798]
{rank 0/64} MD step = 329000 step time: 00:00:00.400646 Performance: 34.864 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:33:26,229 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 111.44 -5757.5 12214 -17972 -17972 8.5042 9.0434 3.7524 4.1527e+05 2024-05-09 15:34:05,066 INFO [main.py:798]
{rank 0/64} MD step = 329100 step time: 00:00:00.364533 Performance: 34.865 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:34:13,161 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 109.22 -6097.4 11970 -18068 -18068 8.508 9.0437 3.7537 4.1537e+05 2024-05-09 15:34:49,862 INFO [main.py:798]
{rank 0/64} MD step = 329200 step time: 00:00:00.375666 Performance: 34.866 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:34:56,555 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 109.74 -6010.4 12028 -18038 -18038 8.5126 9.0457 3.7532 4.1552e+05 2024-05-09 15:35:34,198 INFO [main.py:798]
{rank 0/64} MD step = 329300 step time: 00:00:00.367018 Performance: 34.867 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:35:39,141 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 109.68 -5930 12021 -17951 -17951 8.5161 9.0496 3.7524 4.1566e+05 2024-05-09 15:36:17,027 INFO [main.py:798]
{rank 0/64} MD step = 329400 step time: 00:00:00.335142 Performance: 34.868 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:36:23,621 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 111.31 -5637.1 12200 -17837 -17837 8.5196 9.052 3.754 4.1583e+05 2024-05-09 15:37:00,901 INFO [main.py:798]
{rank 0/64} MD step = 329500 step time: 00:00:00.379547 Performance: 34.869 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:37:09,074 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 329500 65900 110.57 -5604.9 12119 -17724 -17724 8.5241 9.0553 3.7553 4.1597e+05 2024-05-09 15:37:46,519 INFO [main.py:798]
{rank 0/64} MD step = 329600 step time: 00:00:00.390517 Performance: 34.870 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:37:55,048 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 110.29 -5673.2 12088 -17761 -17761 8.5261 9.0568 3.7562 4.1612e+05 2024-05-09 15:38:31,496 INFO [main.py:798]
{rank 0/64} MD step = 329700 step time: 00:00:00.375668 Performance: 34.871 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:38:39,190 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 109.5 -5820.3 12001 -17821 -17821 8.5304 9.06 3.7574 4.1622e+05 2024-05-09 15:39:15,985 INFO [main.py:798]
{rank 0/64} MD step = 329800 step time: 00:00:00.409810 Performance: 34.872 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:39:21,377 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 109.66 -5841.4 12019 -17861 -17861 8.533 9.0631 3.7584 4.1633e+05 2024-05-09 15:40:01,010 INFO [main.py:798]
{rank 0/64} MD step = 329900 step time: 00:00:00.366116 Performance: 34.873 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:40:10,015 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 110.64 -5528.8 12126 -17655 -17655 8.5357 9.0661 3.7578 4.1647e+05 2024-05-09 15:40:47,007 INFO [main.py:798]
{rank 0/64} MD step = 330000 step time: 00:00:00.400356 Performance: 34.874 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:40:53,683 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 111.5 -5557.1 12220 -17777 -17777 8.5412 9.0687 3.7583 4.1661e+05 2024-05-09 15:41:31,224 INFO [main.py:798]
{rank 0/64} MD step = 330100 step time: 00:00:00.374377 Performance: 34.875 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:41:38,260 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 111.04 -5655.3 12170 -17826 -17826 8.5461 9.071 3.7593 4.1671e+05 2024-05-09 15:42:13,918 INFO [main.py:798]
{rank 0/64} MD step = 330200 step time: 00:00:00.367811 Performance: 34.877 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:42:20,863 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 109.86 -5587.9 12041 -17629 -17629 8.5508 9.0743 3.7598 4.1684e+05 2024-05-09 15:42:57,870 INFO [main.py:798]
{rank 0/64} MD step = 330300 step time: 00:00:00.366761 Performance: 34.878 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:43:02,426 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 110.06 -5681.1 12063 -17744 -17744 8.5563 9.0789 3.759 4.1693e+05 2024-05-09 15:43:40,896 INFO [main.py:798]
{rank 0/64} MD step = 330400 step time: 00:00:00.354885 Performance: 34.879 ns/day 0.688 hours/ns 2.018 steps/s 2024-05-09 15:43:48,332 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 110.48 -5563.2 12109 -17672 -17672 8.5596 9.0821 3.7603 4.1709e+05 2024-05-09 15:44:24,992 INFO [main.py:798]
{rank 0/64} MD step = 330500 step time: 00:00:00.364857 Performance: 34.880 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:44:31,642 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 110.1 -5622.5 12067 -17690 -17690 8.5643 9.084 3.7602 4.1725e+05 2024-05-09 15:45:08,937 INFO [main.py:798]
{rank 0/64} MD step = 330600 step time: 00:00:00.377048 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:45:16,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330600 66120 111.13 -5663 12180 -17843 -17843 8.5681 9.0857 3.7611 4.1735e+05 2024-05-09 15:45:55,218 INFO [main.py:798]
{rank 0/64} MD step = 330700 step time: 00:00:00.386273 Performance: 34.882 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:46:02,395 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 111.56 -5331 12227 -17558 -17558 8.5717 9.09 3.7616 4.175e+05 2024-05-09 15:46:39,367 INFO [main.py:798]
{rank 0/64} MD step = 330800 step time: 00:00:00.347836 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:46:45,898 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 330800 66160 110.74 -5835.1 12138 -17973 -17973 8.5763 9.0926 3.7622 4.1761e+05 2024-05-09 15:47:26,090 INFO [main.py:798]
{rank 0/64} MD step = 330900 step time: 00:00:00.387280 Performance: 34.884 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:47:31,119 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 108.53 -5929.8 11895 -17825 -17825 8.5801 9.0957 3.7619 4.1774e+05 2024-05-09 15:48:19,363 INFO [main.py:798]
{rank 0/64} MD step = 331000 step time: 00:00:00.386299 Performance: 34.883 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:48:26,891 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 108.48 -5969.5 11890 -17859 -17859 8.5849 9.0982 3.762 4.1788e+05 2024-05-09 15:49:04,754 INFO [main.py:798]
{rank 0/64} MD step = 331100 step time: 00:00:00.366878 Performance: 34.884 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:49:10,123 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 109.88 -5723.3 12043 -17766 -17766 8.5892 9.0997 3.7607 4.1804e+05 2024-05-09 15:49:50,025 INFO [main.py:798]
{rank 0/64} MD step = 331200 step time: 00:00:00.396930 Performance: 34.885 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:50:03,614 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 110.67 -5633.5 12130 -17763 -17763 8.5915 9.1031 3.7613 4.1814e+05 2024-05-09 15:50:40,171 INFO [main.py:798]
{rank 0/64} MD step = 331300 step time: 00:00:00.346398 Performance: 34.885 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:50:47,248 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 109.83 -5879.4 12037 -17917 -17917 8.5958 9.1049 3.7622 4.1828e+05 2024-05-09 15:51:23,887 INFO [main.py:798]
{rank 0/64} MD step = 331400 step time: 00:00:00.337581 Performance: 34.886 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:51:30,508 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331400 66280 108.33 -5953 11873 -17826 -17826 8.6012 9.1067 3.7622 4.1836e+05 2024-05-09 15:52:09,111 INFO [main.py:798]
{rank 0/64} MD step = 331500 step time: 00:00:00.390056 Performance: 34.887 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:52:17,943 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331500 66300 110.18 -5877.4 12076 -17953 -17953 8.6065 9.1077 3.7617 4.1847e+05 2024-05-09 15:52:56,723 INFO [main.py:798]
{rank 0/64} MD step = 331600 step time: 00:00:00.353306 Performance: 34.887 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:53:01,728 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 110.44 -5685.8 12105 -17791 -17791 8.6097 9.1125 3.761 4.1861e+05 2024-05-09 15:53:39,393 INFO [main.py:798]
{rank 0/64} MD step = 331700 step time: 00:00:00.342487 Performance: 34.889 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:53:45,349 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 331700 66340 109.43 -5866.5 11993 -17860 -17860 8.6148 9.1156 3.762 4.1871e+05 2024-05-09 15:54:22,398 INFO [main.py:798]
{rank 0/64} MD step = 331800 step time: 00:00:00.352355 Performance: 34.890 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:54:29,676 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 110.3 -5728.9 12089 -17818 -17818 8.6168 9.1186 3.7646 4.1884e+05 2024-05-09 15:55:07,605 INFO [main.py:798]
{rank 0/64} MD step = 331900 step time: 00:00:00.343575 Performance: 34.891 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:55:14,586 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 110.05 -5804.8 12062 -17867 -17867 8.6202 9.1216 3.7655 4.1898e+05 2024-05-09 15:55:51,758 INFO [main.py:798]
{rank 0/64} MD step = 332000 step time: 00:00:00.344259 Performance: 34.892 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:55:56,016 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 332000 66400 111.45 -5569.3 12215 -17784 -17784 8.6236 9.1248 3.7656 4.1913e+05 2024-05-09 15:56:35,258 INFO [main.py:798]
{rank 0/64} MD step = 332100 step time: 00:00:00.370653 Performance: 34.894 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:56:43,585 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 109.04 -6112.1 11951 -18063 -18063 8.6268 9.1278 3.7649 4.1918e+05 2024-05-09 15:57:21,806 INFO [main.py:798]
{rank 0/64} MD step = 332200 step time: 00:00:00.392302 Performance: 34.894 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:57:28,865 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 106.37 -6153.3 11658 -17811 -17811 8.6301 9.1319 3.7663 4.1933e+05 2024-05-09 15:58:05,451 INFO [main.py:798]
{rank 0/64} MD step = 332300 step time: 00:00:00.387787 Performance: 34.895 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:58:12,425 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 111.52 -5456 12223 -17679 -17679 8.6344 9.1339 3.7661 4.1945e+05 2024-05-09 15:58:55,525 INFO [main.py:798]
{rank 0/64} MD step = 332400 step time: 00:00:00.388400 Performance: 34.895 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 15:59:01,881 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 109.45 -5689 11996 -17685 -17685 8.638 9.1366 3.7671 4.1956e+05 2024-05-09 15:59:36,936 INFO [main.py:798]
{rank 0/64} MD step = 332500 step time: 00:00:00.372290 Performance: 34.897 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 15:59:52,431 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 110.22 -5833.8 12080 -17914 -17914 8.6412 9.1397 3.7673 4.1962e+05 2024-05-09 16:00:33,846 INFO [main.py:798]
{rank 0/64} MD step = 332600 step time: 00:00:00.414320 Performance: 34.895 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 16:00:40,631 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 110.17 -5678 12075 -17753 -17753 8.6452 9.1436 3.7671 4.1976e+05 2024-05-09 16:01:17,623 INFO [main.py:798]
{rank 0/64} MD step = 332700 step time: 00:00:00.376945 Performance: 34.897 ns/day 0.688 hours/ns 2.019 steps/s 2024-05-09 16:01:23,825 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 110.58 -5817.1 12120 -17937 -17937 8.6499 9.1452 3.7669 4.1988e+05 2024-05-09 16:02:00,448 INFO [main.py:798]
{rank 0/64} MD step = 332800 step time: 00:00:00.372431 Performance: 34.898 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:02:08,506 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 110.51 -5687.6 12112 -17799 -17799 8.6536 9.1482 3.7677 4.2001e+05 2024-05-09 16:02:45,798 INFO [main.py:798]
{rank 0/64} MD step = 332900 step time: 00:00:00.385127 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:02:58,334 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 110.97 -5750.3 12162 -17913 -17913 8.6585 9.1506 3.7682 4.2015e+05 2024-05-09 16:03:37,574 INFO [main.py:798]
{rank 0/64} MD step = 333000 step time: 00:00:00.366844 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:03:44,056 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 111.16 -5889.5 12183 -18072 -18072 8.664 9.1525 3.7668 4.2026e+05 2024-05-09 16:04:22,662 INFO [main.py:798]
{rank 0/64} MD step = 333100 step time: 00:00:00.345947 Performance: 34.899 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:04:29,292 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 109.63 -5983.5 12015 -17999 -17999 8.6693 9.1543 3.7663 4.2042e+05 2024-05-09 16:05:06,139 INFO [main.py:798]
{rank 0/64} MD step = 333200 step time: 00:00:00.373334 Performance: 34.901 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:05:12,227 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 112.7 -5500.1 12352 -17853 -17853 8.6728 9.1583 3.7679 4.2055e+05 2024-05-09 16:05:49,321 INFO [main.py:798]
{rank 0/64} MD step = 333300 step time: 00:00:00.377866 Performance: 34.902 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:05:55,424 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 109.57 -5811.1 12009 -17820 -17820 8.6773 9.1603 3.7685 4.2069e+05 2024-05-09 16:06:34,025 INFO [main.py:798]
{rank 0/64} MD step = 333400 step time: 00:00:00.385789 Performance: 34.903 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:06:41,495 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 110.83 -5674.8 12147 -17822 -17822 8.6811 9.1618 3.7702 4.2082e+05 2024-05-09 16:07:19,688 INFO [main.py:798]
{rank 0/64} MD step = 333500 step time: 00:00:00.363950 Performance: 34.904 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:07:25,393 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 111.75 -5528.4 12248 -17776 -17776 8.6853 9.1652 3.7707 4.21e+05 2024-05-09 16:08:03,539 INFO [main.py:798]
{rank 0/64} MD step = 333600 step time: 00:00:00.355447 Performance: 34.905 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:08:11,077 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 108.96 -5783.4 11942 -17725 -17725 8.6895 9.1694 3.7711 4.2112e+05 2024-05-09 16:08:47,129 INFO [main.py:798]
{rank 0/64} MD step = 333700 step time: 00:00:00.365884 Performance: 34.906 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:08:53,698 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333700 66740 110.05 -5838.7 12062 -17900 -17900 8.693 9.1726 3.771 4.212e+05 2024-05-09 16:09:29,879 INFO [main.py:798]
{rank 0/64} MD step = 333800 step time: 00:00:00.354911 Performance: 34.908 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:09:35,192 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 109.98 -5901.6 12054 -17956 -17956 8.6966 9.1738 3.77 4.2135e+05 2024-05-09 16:10:14,336 INFO [main.py:798]
{rank 0/64} MD step = 333900 step time: 00:00:00.343925 Performance: 34.909 ns/day 0.688 hours/ns 2.020 steps/s 2024-05-09 16:10:21,590 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 333900 66780 110.8 -5735.2 12144 -17879 -17879 8.7004 9.1769 3.7701 4.2148e+05 2024-05-09 16:10:57,218 INFO [main.py:798]
{rank 0/64} MD step = 334000 step time: 00:00:00.360120 Performance: 34.910 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 16:11:05,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334000 66800 108.68 -6105.3 11911 -18016 -18016 8.7044 9.1815 3.7695 4.2157e+05 2024-05-09 16:11:42,859 INFO [main.py:798]
{rank 0/64} MD step = 334100 step time: 00:00:00.345854 Performance: 34.911 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 16:11:51,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 334100 66820 110.24 -5761.9 12083 -17845 -17845 8.7112 9.1821 3.7719 4.2176e+05 2024-05-09 16:12:28,534 INFO [main.py:798]
{rank 0/64} MD step = 334200 step time: 00:00:00.355234 Performance: 34.912 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 16:12:33,906 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 107.53 -6101.6 11786 -17887 -17887 8.7157 9.1842 3.7712 4.2184e+05 2024-05-09 16:13:12,676 INFO [main.py:798]
{rank 0/64} MD step = 334300 step time: 00:00:00.351871 Performance: 34.913 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 16:13:19,088 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 109.89 -5920 12044 -17964 -17964 8.718 9.186 3.7716 4.2199e+05 2024-05-09 16:13:58,173 INFO [main.py:798]
{rank 0/64} MD step = 334400 step time: 00:00:00.378160 Performance: 34.914 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 16:14:04,841 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 108.61 -6331.2 11904 -18235 -18235 8.7227 9.1867 3.7728 4.2209e+05 2024-05-09 16:14:42,704 INFO [main.py:798]
{rank 0/64} MD step = 334500 step time: 00:00:00.373349 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:14:55,408 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 108.96 -5962.7 11942 -17905 -17905 8.7259 9.189 3.7738 4.2224e+05 2024-05-09 16:15:31,441 INFO [main.py:798]
{rank 0/64} MD step = 334600 step time: 00:00:00.357041 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:15:38,492 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 108.93 -6033.5 11938 -17972 -17972 8.7302 9.1914 3.7745 4.2235e+05 2024-05-09 16:16:13,802 INFO [main.py:798]
{rank 0/64} MD step = 334700 step time: 00:00:00.366781 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:16:41,732 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 109.72 -5903.1 12025 -17929 -17929 8.7366 9.1921 3.7758 4.2252e+05 2024-05-09 16:17:18,129 INFO [main.py:798]
{rank 0/64} MD step = 334800 step time: 00:00:00.336302 Performance: 34.913 ns/day 0.687 hours/ns 2.020 steps/s 2024-05-09 16:17:24,964 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 107.99 -6050.9 11836 -17887 -17887 8.7403 9.195 3.7747 4.2262e+05 2024-05-09 16:18:02,125 INFO [main.py:798]
{rank 0/64} MD step = 334900 step time: 00:00:00.350176 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:18:09,272 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 108.65 -5953.8 11908 -17862 -17862 8.747 9.1955 3.774 4.2272e+05 2024-05-09 16:18:47,883 INFO [main.py:798]
{rank 0/64} MD step = 335000 step time: 00:00:00.386449 Performance: 34.915 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:18:54,544 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 110.3 -5789.5 12089 -17879 -17879 8.7501 9.1968 3.7726 4.2287e+05 2024-05-09 16:19:32,805 INFO [main.py:798]
{rank 0/64} MD step = 335100 step time: 00:00:00.425445 Performance: 34.916 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:19:39,221 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 109.36 -5841.6 11986 -17827 -17827 8.7544 9.1976 3.7736 4.2302e+05 2024-05-09 16:20:17,226 INFO [main.py:798]
{rank 0/64} MD step = 335200 step time: 00:00:00.385192 Performance: 34.917 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:20:25,376 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 111.54 -5557.4 12225 -17782 -17782 8.76 9.1982 3.7746 4.2315e+05 2024-05-09 16:21:02,062 INFO [main.py:798]
{rank 0/64} MD step = 335300 step time: 00:00:00.387942 Performance: 34.918 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:21:10,313 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 109.43 -5743.9 11994 -17738 -17738 8.7652 9.1985 3.7759 4.2327e+05 2024-05-09 16:21:46,616 INFO [main.py:798]
{rank 0/64} MD step = 335400 step time: 00:00:00.386031 Performance: 34.919 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:21:54,725 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 110.75 -5651 12138 -17789 -17789 8.7699 9.1998 3.7748 4.2336e+05 2024-05-09 16:22:32,405 INFO [main.py:798]
{rank 0/64} MD step = 335500 step time: 00:00:00.393660 Performance: 34.920 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:22:40,237 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335500 67100 110.74 -5721.7 12138 -17859 -17859 8.7748 9.1995 3.7746 4.2349e+05 2024-05-09 16:23:17,539 INFO [main.py:798]
{rank 0/64} MD step = 335600 step time: 00:00:00.375386 Performance: 34.921 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:23:26,215 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335600 67120 108.82 -6128 11926 -18054 -18054 8.7804 9.1994 3.7747 4.2358e+05 2024-05-09 16:24:00,994 INFO [main.py:798]
{rank 0/64} MD step = 335700 step time: 00:00:00.399797 Performance: 34.922 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:24:10,274 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 109.2 -5952.4 11969 -17921 -17921 8.7837 9.2029 3.7738 4.2373e+05 2024-05-09 16:24:48,633 INFO [main.py:798]
{rank 0/64} MD step = 335800 step time: 00:00:00.408226 Performance: 34.923 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:24:57,943 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 110.2 -5797.8 12079 -17876 -17876 8.787 9.2051 3.7739 4.2384e+05 2024-05-09 16:25:34,595 INFO [main.py:798]
{rank 0/64} MD step = 335900 step time: 00:00:00.381947 Performance: 34.923 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:25:41,839 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 335900 67180 111.84 -5602.3 12258 -17860 -17860 8.7902 9.2058 3.7735 4.2397e+05 2024-05-09 16:26:19,334 INFO [main.py:798]
{rank 0/64} MD step = 336000 step time: 00:00:00.361045 Performance: 34.924 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:26:27,022 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 108.73 -5937 11917 -17854 -17854 8.7914 9.2062 3.7724 4.2411e+05 2024-05-09 16:27:03,791 INFO [main.py:798]
{rank 0/64} MD step = 336100 step time: 00:00:00.352504 Performance: 34.926 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:27:09,954 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 112.5 -5647.5 12330 -17977 -17977 8.7936 9.2088 3.7736 4.2417e+05 2024-05-09 16:27:48,393 INFO [main.py:798]
{rank 0/64} MD step = 336200 step time: 00:00:00.350155 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:27:55,032 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 108.76 -5902.2 11920 -17822 -17822 8.7973 9.2094 3.7721 4.2434e+05 2024-05-09 16:28:33,555 INFO [main.py:798]
{rank 0/64} MD step = 336300 step time: 00:00:00.370030 Performance: 34.927 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:28:41,667 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 110.66 -5850.7 12129 -17979 -17979 8.8014 9.2087 3.7727 4.2445e+05 2024-05-09 16:29:18,011 INFO [main.py:798]
{rank 0/64} MD step = 336400 step time: 00:00:00.419221 Performance: 34.929 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:29:23,565 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 110.85 -5862.3 12149 -18011 -18011 8.8043 9.2103 3.7727 4.2459e+05 2024-05-09 16:30:03,379 INFO [main.py:798]
{rank 0/64} MD step = 336500 step time: 00:00:00.368623 Performance: 34.929 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:30:10,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 336500 67300 109.83 -5950.3 12037 -17988 -17988 8.8064 9.212 3.7718 4.247e+05 2024-05-09 16:30:47,847 INFO [main.py:798]
{rank 0/64} MD step = 336600 step time: 00:00:00.347347 Performance: 34.930 ns/day 0.687 hours/ns 2.021 steps/s 2024-05-09 16:30:52,633 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 109.66 -5878.8 12018 -17897 -17897 8.8084 9.2146 3.7744 4.2482e+05 2024-05-09 16:31:31,951 INFO [main.py:798]
{rank 0/64} MD step = 336700 step time: 00:00:00.369042 Performance: 34.932 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:31:39,426 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 110.82 -5861.6 12147 -18008 -18008 8.8115 9.2166 3.7746 4.2493e+05 2024-05-09 16:32:19,482 INFO [main.py:798]
{rank 0/64} MD step = 336800 step time: 00:00:00.377344 Performance: 34.932 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:32:25,871 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 108.52 -5943.5 11894 -17838 -17838 8.8159 9.2178 3.773 4.2508e+05 2024-05-09 16:33:02,340 INFO [main.py:798]
{rank 0/64} MD step = 336900 step time: 00:00:00.358777 Performance: 34.933 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:33:10,876 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 110.06 -6016.4 12063 -18079 -18079 8.8187 9.22 3.7741 4.2517e+05 2024-05-09 16:33:47,101 INFO [main.py:798]
{rank 0/64} MD step = 337000 step time: 00:00:00.372095 Performance: 34.934 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:34:00,633 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 108.21 -6540.7 11859 -18400 -18400 8.8216 9.2225 3.7739 4.2529e+05 2024-05-09 16:34:37,024 INFO [main.py:798]
{rank 0/64} MD step = 337100 step time: 00:00:00.356441 Performance: 34.934 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:34:44,239 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 109.29 -6352.7 11978 -18331 -18331 8.825 9.2234 3.7739 4.2544e+05 2024-05-09 16:35:20,704 INFO [main.py:798]
{rank 0/64} MD step = 337200 step time: 00:00:00.367461 Performance: 34.935 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:35:26,772 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 108.68 -6342.5 11912 -18254 -18254 8.8274 9.225 3.7739 4.256e+05 2024-05-09 16:36:04,011 INFO [main.py:798]
{rank 0/64} MD step = 337300 step time: 00:00:00.367117 Performance: 34.937 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:36:11,316 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337300 67460 110.25 -6230.1 12083 -18314 -18314 8.8299 9.2283 3.774 4.2571e+05 2024-05-09 16:36:49,157 INFO [main.py:798]
{rank 0/64} MD step = 337400 step time: 00:00:00.389437 Performance: 34.938 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:36:56,734 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 110.64 -6063.3 12126 -18190 -18190 8.8352 9.23 3.7734 4.2584e+05 2024-05-09 16:37:33,787 INFO [main.py:798]
{rank 0/64} MD step = 337500 step time: 00:00:00.355633 Performance: 34.939 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:37:42,256 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 110.03 -6120 12059 -18179 -18179 8.8384 9.2316 3.7732 4.2601e+05 2024-05-09 16:38:21,500 INFO [main.py:798]
{rank 0/64} MD step = 337600 step time: 00:00:00.387951 Performance: 34.939 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:38:29,840 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 110.52 -6134.8 12113 -18248 -18248 8.8415 9.2323 3.7738 4.2615e+05 2024-05-09 16:39:08,221 INFO [main.py:798]
{rank 0/64} MD step = 337700 step time: 00:00:00.396301 Performance: 34.940 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:39:16,615 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 337700 67540 110.41 -6043.6 12101 -18145 -18145 8.8465 9.2354 3.7747 4.2625e+05 2024-05-09 16:39:56,009 INFO [main.py:798]
{rank 0/64} MD step = 337800 step time: 00:00:00.365516 Performance: 34.940 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:40:03,506 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 109.25 -6028.3 11974 -18002 -18002 8.8514 9.2375 3.7737 4.2639e+05 2024-05-09 16:40:41,143 INFO [main.py:798]
{rank 0/64} MD step = 337900 step time: 00:00:00.377173 Performance: 34.941 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:40:49,592 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 108.04 -6407.2 11842 -18249 -18249 8.8528 9.2386 3.773 4.2652e+05 2024-05-09 16:41:26,221 INFO [main.py:798]
{rank 0/64} MD step = 338000 step time: 00:00:00.383379 Performance: 34.942 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:41:34,317 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 108.21 -6256.2 11860 -18116 -18116 8.8568 9.2403 3.773 4.2666e+05 2024-05-09 16:42:12,038 INFO [main.py:798]
{rank 0/64} MD step = 338100 step time: 00:00:00.370918 Performance: 34.943 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:42:21,270 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 110.47 -6109.5 12108 -18218 -18218 8.86 9.2416 3.7734 4.268e+05 2024-05-09 16:42:58,603 INFO [main.py:798]
{rank 0/64} MD step = 338200 step time: 00:00:00.354600 Performance: 34.943 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:43:07,103 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338200 67640 111.02 -5945.6 12168 -18114 -18114 8.8628 9.2442 3.7745 4.2694e+05 2024-05-09 16:43:43,801 INFO [main.py:798]
{rank 0/64} MD step = 338300 step time: 00:00:00.361538 Performance: 34.944 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:43:51,348 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 111.19 -5792.1 12187 -17979 -17979 8.8669 9.2455 3.7747 4.2705e+05 2024-05-09 16:44:27,725 INFO [main.py:798]
{rank 0/64} MD step = 338400 step time: 00:00:00.355113 Performance: 34.945 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:44:32,936 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 109.98 -6071.2 12054 -18125 -18125 8.8701 9.2466 3.7759 4.2719e+05 2024-05-09 16:45:11,658 INFO [main.py:798]
{rank 0/64} MD step = 338500 step time: 00:00:00.371166 Performance: 34.946 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:45:19,845 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 109.65 -6103.6 12018 -18122 -18122 8.8757 9.2486 3.7774 4.2735e+05 2024-05-09 16:45:57,774 INFO [main.py:798]
{rank 0/64} MD step = 338600 step time: 00:00:00.369290 Performance: 34.947 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:46:06,717 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 110.2 -6103.6 12078 -18181 -18181 8.8779 9.2507 3.7786 4.2746e+05 2024-05-09 16:46:42,823 INFO [main.py:798]
{rank 0/64} MD step = 338700 step time: 00:00:00.387968 Performance: 34.948 ns/day 0.687 hours/ns 2.022 steps/s 2024-05-09 16:46:50,539 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 108.7 -5920.2 11914 -17834 -17834 8.8812 9.2544 3.7792 4.2764e+05 2024-05-09 16:47:25,655 INFO [main.py:798]
{rank 0/64} MD step = 338800 step time: 00:00:00.370052 Performance: 34.949 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 16:47:34,067 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 108.03 -6294.6 11841 -18135 -18135 8.8838 9.2577 3.781 4.2775e+05 2024-05-09 16:48:10,093 INFO [main.py:798]
{rank 0/64} MD step = 338900 step time: 00:00:00.353352 Performance: 34.950 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 16:48:17,155 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 338900 67780 110.21 -5968.7 12079 -18048 -18048 8.8882 9.2594 3.781 4.2794e+05 2024-05-09 16:48:53,783 INFO [main.py:798]
{rank 0/64} MD step = 339000 step time: 00:00:00.365705 Performance: 34.952 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 16:49:01,776 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339000 67800 110.69 -5845.6 12132 -17978 -17978 8.8915 9.2621 3.7812 4.2809e+05 2024-05-09 16:49:38,605 INFO [main.py:798]
{rank 0/64} MD step = 339100 step time: 00:00:00.388652 Performance: 34.953 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 16:49:45,459 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 110.59 -5837.2 12121 -17958 -17958 8.8949 9.2659 3.7803 4.2825e+05 2024-05-09 16:50:21,862 INFO [main.py:798]
{rank 0/64} MD step = 339200 step time: 00:00:00.345911 Performance: 34.954 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 16:50:30,056 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 109.01 -6033.3 11948 -17981 -17981 8.8984 9.2698 3.7815 4.284e+05 2024-05-09 16:51:07,071 INFO [main.py:798]
{rank 0/64} MD step = 339300 step time: 00:00:00.336074 Performance: 34.955 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 16:51:15,217 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 107.74 -6161.7 11808 -17970 -17970 8.9019 9.2718 3.7823 4.2852e+05 2024-05-09 16:51:50,179 INFO [main.py:798]
{rank 0/64} MD step = 339400 step time: 00:00:00.355409 Performance: 34.956 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 16:51:57,413 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 109.64 -5976.7 12017 -17993 -17993 8.9045 9.275 3.7824 4.2866e+05 2024-05-09 16:52:35,274 INFO [main.py:798]
{rank 0/64} MD step = 339500 step time: 00:00:00.365874 Performance: 34.957 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 16:52:41,902 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 109.95 -5893.1 12051 -17944 -17944 8.9065 9.2793 3.7833 4.2876e+05 2024-05-09 16:53:21,012 INFO [main.py:798]
{rank 0/64} MD step = 339600 step time: 00:00:00.345545 Performance: 34.958 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 16:53:29,231 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 110.7 -5840.9 12133 -17974 -17974 8.9089 9.2829 3.7823 4.289e+05 2024-05-09 16:54:06,579 INFO [main.py:798]
{rank 0/64} MD step = 339700 step time: 00:00:00.354305 Performance: 34.958 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 16:54:13,390 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339700 67940 109.84 -5762.9 12039 -17802 -17802 8.9113 9.2854 3.7819 4.2903e+05 2024-05-09 16:54:49,932 INFO [main.py:798]
{rank 0/64} MD step = 339800 step time: 00:00:00.394639 Performance: 34.960 ns/day 0.687 hours/ns 2.023 steps/s 2024-05-09 16:54:55,594 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 339800 67960 110.4 -5827.9 12100 -17928 -17928 8.9151 9.2886 3.7812 4.2916e+05 2024-05-09 16:55:33,202 INFO [main.py:798]
{rank 0/64} MD step = 339900 step time: 00:00:00.355429 Performance: 34.961 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 16:55:40,838 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 108.64 -5860.7 11907 -17768 -17768 8.9186 9.2904 3.7826 4.2926e+05 2024-05-09 16:56:17,385 INFO [main.py:798]
{rank 0/64} MD step = 340000 step time: 00:00:00.356081 Performance: 34.962 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 16:56:30,425 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340000 68000 109.84 -5738.2 12038 -17776 -17776 8.9197 9.2934 3.7833 4.294e+05 2024-05-09 16:57:05,955 INFO [main.py:798]
{rank 0/64} MD step = 340100 step time: 00:00:00.348275 Performance: 34.962 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 16:57:15,566 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 340100 68020 110.46 -5846.7 12106 -17953 -17953 8.9226 9.2953 3.7841 4.2948e+05 2024-05-09 16:57:52,228 INFO [main.py:798]
{rank 0/64} MD step = 340200 step time: 00:00:00.356892 Performance: 34.963 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 16:58:00,943 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 108.76 -5919.6 11921 -17840 -17840 8.9258 9.2979 3.786 4.296e+05 2024-05-09 16:58:37,870 INFO [main.py:798]
{rank 0/64} MD step = 340300 step time: 00:00:00.365159 Performance: 34.964 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 16:58:47,087 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 111.41 -5666.3 12211 -17877 -17877 8.9284 9.3005 3.7863 4.2975e+05 2024-05-09 16:59:23,553 INFO [main.py:798]
{rank 0/64} MD step = 340400 step time: 00:00:00.361875 Performance: 34.965 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 16:59:29,840 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 110.18 -5762.2 12076 -17839 -17839 8.9314 9.3024 3.7875 4.2987e+05 2024-05-09 17:00:10,189 INFO [main.py:798]
{rank 0/64} MD step = 340500 step time: 00:00:00.359807 Performance: 34.965 ns/day 0.686 hours/ns 2.023 steps/s 2024-05-09 17:00:18,182 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 109 -5921.8 11946 -17868 -17868 8.9348 9.3051 3.788 4.3001e+05 2024-05-09 17:00:54,516 INFO [main.py:798]
{rank 0/64} MD step = 340600 step time: 00:00:00.382459 Performance: 34.966 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:01:02,393 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 111.14 -5669.1 12181 -17850 -17850 8.9392 9.3088 3.7885 4.3013e+05 2024-05-09 17:01:39,220 INFO [main.py:798]
{rank 0/64} MD step = 340700 step time: 00:00:00.364584 Performance: 34.967 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:01:44,526 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 111.02 -5480.1 12168 -17648 -17648 8.942 9.3116 3.7881 4.3029e+05 2024-05-09 17:02:21,300 INFO [main.py:798]
{rank 0/64} MD step = 340800 step time: 00:00:00.358464 Performance: 34.969 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:02:27,994 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 109.87 -5789.3 12042 -17831 -17831 8.947 9.3142 3.7871 4.304e+05 2024-05-09 17:03:04,450 INFO [main.py:798]
{rank 0/64} MD step = 340900 step time: 00:00:00.363987 Performance: 34.970 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:03:15,209 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 110.35 -5743.7 12095 -17838 -17838 8.9504 9.3153 3.7872 4.3054e+05 2024-05-09 17:03:51,096 INFO [main.py:798]
{rank 0/64} MD step = 341000 step time: 00:00:00.405511 Performance: 34.971 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:03:57,072 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 109.28 -5838.3 11977 -17816 -17816 8.953 9.317 3.7874 4.307e+05 2024-05-09 17:04:34,916 INFO [main.py:798]
{rank 0/64} MD step = 341100 step time: 00:00:00.356888 Performance: 34.972 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:04:43,339 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 111.12 -5608.3 12179 -17788 -17788 8.9569 9.3199 3.7883 4.3082e+05 2024-05-09 17:05:21,538 INFO [main.py:798]
{rank 0/64} MD step = 341200 step time: 00:00:00.410426 Performance: 34.972 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:05:27,936 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 111.15 -5644.2 12182 -17826 -17826 8.9593 9.323 3.7905 4.3095e+05 2024-05-09 17:06:05,312 INFO [main.py:798]
{rank 0/64} MD step = 341300 step time: 00:00:00.368092 Performance: 34.973 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:06:11,148 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 108.79 -5959.6 11924 -17883 -17883 8.9656 9.3243 3.791 4.3104e+05 2024-05-09 17:06:48,838 INFO [main.py:798]
{rank 0/64} MD step = 341400 step time: 00:00:00.374643 Performance: 34.975 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:06:55,394 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 109.13 -5754.1 11961 -17715 -17715 8.97 9.3247 3.7923 4.3118e+05 2024-05-09 17:07:31,040 INFO [main.py:798]
{rank 0/64} MD step = 341500 step time: 00:00:00.343590 Performance: 34.976 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:07:39,975 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 109.74 -5843.6 12028 -17872 -17872 8.9741 9.3256 3.7931 4.3131e+05 2024-05-09 17:08:18,627 INFO [main.py:798]
{rank 0/64} MD step = 341600 step time: 00:00:00.378885 Performance: 34.977 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:08:27,803 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 109.29 -5858.5 11978 -17837 -17837 8.9769 9.3305 3.7939 4.3147e+05 2024-05-09 17:09:05,229 INFO [main.py:798]
{rank 0/64} MD step = 341700 step time: 00:00:00.364304 Performance: 34.977 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:09:12,285 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 109.7 -5860 12023 -17883 -17883 8.9818 9.3331 3.7959 4.316e+05 2024-05-09 17:09:49,093 INFO [main.py:798]
{rank 0/64} MD step = 341800 step time: 00:00:00.384853 Performance: 34.978 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:09:56,077 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 341800 68360 110.04 -5707.9 12061 -17769 -17769 8.9856 9.3374 3.7987 4.3169e+05 2024-05-09 17:10:33,137 INFO [main.py:798]
{rank 0/64} MD step = 341900 step time: 00:00:00.394541 Performance: 34.979 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:10:42,109 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 109.19 -5796.7 11968 -17764 -17764 8.99 9.3397 3.8018 4.3184e+05 2024-05-09 17:11:19,617 INFO [main.py:798]
{rank 0/64} MD step = 342000 step time: 00:00:00.415422 Performance: 34.980 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:11:27,081 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 110.6 -5717.7 12121 -17839 -17839 8.9934 9.342 3.8041 4.3195e+05 2024-05-09 17:12:03,293 INFO [main.py:798]
{rank 0/64} MD step = 342100 step time: 00:00:00.378035 Performance: 34.981 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:12:11,431 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 110.86 -5711.1 12150 -17861 -17861 8.9978 9.3449 3.8048 4.3207e+05 2024-05-09 17:12:47,637 INFO [main.py:798]
{rank 0/64} MD step = 342200 step time: 00:00:00.336617 Performance: 34.982 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:12:54,977 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 109.37 -5613.4 11987 -17601 -17601 9.0027 9.3488 3.8082 4.3221e+05 2024-05-09 17:13:32,500 INFO [main.py:798]
{rank 0/64} MD step = 342300 step time: 00:00:00.366162 Performance: 34.983 ns/day 0.686 hours/ns 2.024 steps/s 2024-05-09 17:13:39,352 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 110.81 -5679.4 12145 -17824 -17824 9.005 9.3527 3.8104 4.3234e+05 2024-05-09 17:14:15,116 INFO [main.py:798]
{rank 0/64} MD step = 342400 step time: 00:00:00.345259 Performance: 34.985 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:14:21,474 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 109.97 -5455.9 12053 -17509 -17509 9.0098 9.3569 3.8135 4.3248e+05 2024-05-09 17:14:57,423 INFO [main.py:798]
{rank 0/64} MD step = 342500 step time: 00:00:00.347726 Performance: 34.986 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:15:06,429 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 109.43 -5414.4 11994 -17408 -17408 9.0142 9.359 3.8139 4.3261e+05 2024-05-09 17:15:43,344 INFO [main.py:798]
{rank 0/64} MD step = 342600 step time: 00:00:00.376881 Performance: 34.987 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:15:48,415 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 109.74 -5415.9 12027 -17443 -17443 9.019 9.3617 3.8162 4.3277e+05 2024-05-09 17:16:28,566 INFO [main.py:798]
{rank 0/64} MD step = 342700 step time: 00:00:00.342837 Performance: 34.988 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:16:36,602 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 342700 68540 110.77 -5511.7 12141 -17652 -17652 9.0237 9.3637 3.8184 4.3283e+05 2024-05-09 17:17:12,882 INFO [main.py:798]
{rank 0/64} MD step = 342800 step time: 00:00:00.346747 Performance: 34.989 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:17:22,231 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 109.11 -5767.4 11958 -17726 -17726 9.0279 9.3675 3.819 4.3292e+05 2024-05-09 17:17:59,890 INFO [main.py:798]
{rank 0/64} MD step = 342900 step time: 00:00:00.380857 Performance: 34.989 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:18:09,348 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 109.42 -5747.4 11993 -17740 -17740 9.0311 9.37 3.821 4.3306e+05 2024-05-09 17:18:50,182 INFO [main.py:798]
{rank 0/64} MD step = 343000 step time: 00:00:00.327303 Performance: 34.989 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:19:00,074 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 108.94 -5627.3 11940 -17568 -17568 9.0341 9.3717 3.8222 4.3318e+05 2024-05-09 17:19:35,557 INFO [main.py:798]
{rank 0/64} MD step = 343100 step time: 00:00:00.334034 Performance: 34.990 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:19:45,022 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 109.98 -5665.3 12054 -17720 -17720 9.0376 9.3739 3.8222 4.3332e+05 2024-05-09 17:20:21,014 INFO [main.py:798]
{rank 0/64} MD step = 343200 step time: 00:00:00.355186 Performance: 34.991 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:20:28,060 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 109.94 -5718.2 12050 -17768 -17768 9.0402 9.3753 3.8236 4.3345e+05 2024-05-09 17:21:05,263 INFO [main.py:798]
{rank 0/64} MD step = 343300 step time: 00:00:00.340714 Performance: 34.992 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:21:13,311 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 110.27 -5638.6 12086 -17725 -17725 9.0448 9.3792 3.824 4.3355e+05 2024-05-09 17:21:50,162 INFO [main.py:798]
{rank 0/64} MD step = 343400 step time: 00:00:00.353985 Performance: 34.993 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:21:59,690 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343400 68680 110.71 -5714.8 12134 -17849 -17849 9.0511 9.3811 3.8262 4.3366e+05 2024-05-09 17:22:36,173 INFO [main.py:798]
{rank 0/64} MD step = 343500 step time: 00:00:00.367452 Performance: 34.993 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:22:43,218 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 109.11 -5958.5 11958 -17917 -17917 9.0537 9.3819 3.8258 4.3381e+05 2024-05-09 17:23:21,487 INFO [main.py:798]
{rank 0/64} MD step = 343600 step time: 00:00:00.382640 Performance: 34.994 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:23:28,963 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 108.61 -5878.5 11904 -17783 -17783 9.0585 9.385 3.8284 4.3393e+05 2024-05-09 17:24:06,556 INFO [main.py:798]
{rank 0/64} MD step = 343700 step time: 00:00:00.405434 Performance: 34.995 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:24:13,190 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 109.17 -5832.7 11965 -17797 -17797 9.0644 9.3883 3.83 4.3405e+05 2024-05-09 17:24:51,904 INFO [main.py:798]
{rank 0/64} MD step = 343800 step time: 00:00:00.377600 Performance: 34.996 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:25:00,838 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 110.83 -5579.9 12147 -17727 -17727 9.067 9.3898 3.8314 4.3422e+05 2024-05-09 17:25:37,470 INFO [main.py:798]
{rank 0/64} MD step = 343900 step time: 00:00:00.377390 Performance: 34.997 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:25:46,503 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 343900 68780 109.38 -5754.8 11988 -17743 -17743 9.0692 9.3914 3.8319 4.3435e+05 2024-05-09 17:26:24,481 INFO [main.py:798]
{rank 0/64} MD step = 344000 step time: 00:00:00.360847 Performance: 34.997 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:26:30,637 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 111.38 -5626.9 12207 -17834 -17834 9.0727 9.3944 3.8322 4.3447e+05 2024-05-09 17:27:09,531 INFO [main.py:798]
{rank 0/64} MD step = 344100 step time: 00:00:00.387418 Performance: 34.998 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:27:17,920 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 108.54 -5884.6 11896 -17780 -17780 9.0778 9.3959 3.8316 4.3462e+05 2024-05-09 17:27:54,613 INFO [main.py:798]
{rank 0/64} MD step = 344200 step time: 00:00:00.387554 Performance: 34.999 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:28:02,402 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344200 68840 111.72 -5449.9 12245 -17695 -17695 9.0827 9.3984 3.8307 4.3471e+05 2024-05-09 17:28:38,965 INFO [main.py:798]
{rank 0/64} MD step = 344300 step time: 00:00:00.358348 Performance: 35.000 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:28:50,359 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 109.51 -5647.9 12002 -17650 -17650 9.0868 9.4009 3.8304 4.3485e+05 2024-05-09 17:29:28,589 INFO [main.py:798]
{rank 0/64} MD step = 344400 step time: 00:00:00.376993 Performance: 35.000 ns/day 0.686 hours/ns 2.025 steps/s 2024-05-09 17:29:38,415 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 109.21 -5735.8 11969 -17705 -17705 9.0914 9.4031 3.8293 4.3499e+05 2024-05-09 17:30:13,478 INFO [main.py:798]
{rank 0/64} MD step = 344500 step time: 00:00:00.359917 Performance: 35.001 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:30:21,964 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 110.02 -5849.7 12059 -17908 -17908 9.0955 9.4041 3.8292 4.351e+05 2024-05-09 17:30:58,270 INFO [main.py:798]
{rank 0/64} MD step = 344600 step time: 00:00:00.376031 Performance: 35.002 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:31:03,736 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 110.96 -5705.6 12162 -17867 -17867 9.0993 9.409 3.8327 4.3523e+05 2024-05-09 17:31:42,526 INFO [main.py:798]
{rank 0/64} MD step = 344700 step time: 00:00:00.369471 Performance: 35.003 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:31:50,141 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 109.44 -5808.5 11994 -17803 -17803 9.1047 9.4101 3.8337 4.3538e+05 2024-05-09 17:32:27,531 INFO [main.py:798]
{rank 0/64} MD step = 344800 step time: 00:00:00.377253 Performance: 35.004 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:32:35,465 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 110.25 -5724.1 12083 -17807 -17807 9.1102 9.4119 3.834 4.3548e+05 2024-05-09 17:33:13,764 INFO [main.py:798]
{rank 0/64} MD step = 344900 step time: 00:00:00.379245 Performance: 35.004 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:33:22,818 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 344900 68980 110.74 -5811.1 12137 -17949 -17949 9.1163 9.4137 3.8344 4.3556e+05 2024-05-09 17:33:59,891 INFO [main.py:798]
{rank 0/64} MD step = 345000 step time: 00:00:00.368823 Performance: 35.005 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:34:06,994 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 109.75 -5832.8 12029 -17862 -17862 9.1216 9.4142 3.8358 4.3571e+05 2024-05-09 17:34:44,634 INFO [main.py:798]
{rank 0/64} MD step = 345100 step time: 00:00:00.372383 Performance: 35.006 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:34:49,751 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 112.01 -5889.8 12277 -18166 -18166 9.1248 9.417 3.8367 4.3588e+05 2024-05-09 17:35:30,259 INFO [main.py:798]
{rank 0/64} MD step = 345200 step time: 00:00:00.332180 Performance: 35.007 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:35:41,312 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 110.95 -5874.6 12160 -18035 -18035 9.1292 9.4179 3.8388 4.36e+05 2024-05-09 17:36:17,718 INFO [main.py:798]
{rank 0/64} MD step = 345300 step time: 00:00:00.368243 Performance: 35.007 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:36:24,304 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 110.46 -5847.4 12107 -17954 -17954 9.1331 9.4206 3.8416 4.361e+05 2024-05-09 17:37:01,747 INFO [main.py:798]
{rank 0/64} MD step = 345400 step time: 00:00:00.350547 Performance: 35.008 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:37:06,652 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 111 -5761.2 12166 -17927 -17927 9.1358 9.4222 3.8433 4.3621e+05 2024-05-09 17:37:45,939 INFO [main.py:798]
{rank 0/64} MD step = 345500 step time: 00:00:00.376150 Performance: 35.009 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:37:54,676 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 111.02 -5779 12168 -17947 -17947 9.1415 9.4238 3.8443 4.3635e+05 2024-05-09 17:38:30,964 INFO [main.py:798]
{rank 0/64} MD step = 345600 step time: 00:00:00.363686 Performance: 35.010 ns/day 0.686 hours/ns 2.026 steps/s 2024-05-09 17:38:38,643 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 110.91 -5675.9 12156 -17832 -17832 9.146 9.4243 3.8468 4.3646e+05 2024-05-09 17:39:15,544 INFO [main.py:798]
{rank 0/64} MD step = 345700 step time: 00:00:00.370326 Performance: 35.011 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 17:39:25,206 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 110.54 -5996.4 12115 -18111 -18111 9.1499 9.4243 3.8476 4.3652e+05 2024-05-09 17:39:58,242 INFO [main.py:798]
{rank 0/64} MD step = 345800 step time: 00:00:00.335815 Performance: 35.012 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 17:40:07,308 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 110.7 -5858.8 12133 -17992 -17992 9.1541 9.4246 3.849 4.3671e+05 2024-05-09 17:40:44,002 INFO [main.py:798]
{rank 0/64} MD step = 345900 step time: 00:00:00.336570 Performance: 35.013 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 17:40:52,582 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 109.59 -6024.4 12012 -18036 -18036 9.1575 9.4266 3.851 4.3677e+05 2024-05-09 17:41:30,412 INFO [main.py:798]
{rank 0/64} MD step = 346000 step time: 00:00:00.400911 Performance: 35.014 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 17:41:37,772 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 109.15 -5932.5 11963 -17895 -17895 9.1638 9.4275 3.8529 4.369e+05 2024-05-09 17:42:14,238 INFO [main.py:798]
{rank 0/64} MD step = 346100 step time: 00:00:00.332464 Performance: 35.015 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 17:42:23,479 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 110.61 -5553.8 12123 -17677 -17677 9.1676 9.4287 3.8539 4.3708e+05 2024-05-09 17:43:00,399 INFO [main.py:798]
{rank 0/64} MD step = 346200 step time: 00:00:00.359096 Performance: 35.016 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 17:43:06,349 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 109.5 -5851.1 12001 -17852 -17852 9.1722 9.4303 3.8552 4.3716e+05 2024-05-09 17:43:43,465 INFO [main.py:798]
{rank 0/64} MD step = 346300 step time: 00:00:00.344873 Performance: 35.017 ns/day 0.685 hours/ns 2.026 steps/s 2024-05-09 17:43:51,269 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 110.6 -5593.7 12121 -17715 -17715 9.1763 9.4305 3.8563 4.3731e+05 2024-05-09 17:44:27,229 INFO [main.py:798]
{rank 0/64} MD step = 346400 step time: 00:00:00.337179 Performance: 35.018 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:44:32,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346400 69280 110.06 -5717.5 12063 -17780 -17780 9.1812 9.4306 3.8576 4.3743e+05 2024-05-09 17:45:11,307 INFO [main.py:798]
{rank 0/64} MD step = 346500 step time: 00:00:00.362309 Performance: 35.019 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:45:18,403 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 346500 69300 108.22 -5744.5 11861 -17606 -17606 9.1854 9.4325 3.8581 4.3755e+05 2024-05-09 17:45:56,118 INFO [main.py:798]
{rank 0/64} MD step = 346600 step time: 00:00:00.373162 Performance: 35.020 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:46:03,756 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 109.66 -5982.5 12019 -18002 -18002 9.1895 9.4351 3.8588 4.3763e+05 2024-05-09 17:46:40,601 INFO [main.py:798]
{rank 0/64} MD step = 346700 step time: 00:00:00.361851 Performance: 35.021 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:46:46,684 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 110.46 -5710.7 12107 -17817 -17817 9.1944 9.4354 3.861 4.3774e+05 2024-05-09 17:47:24,703 INFO [main.py:798]
{rank 0/64} MD step = 346800 step time: 00:00:00.388294 Performance: 35.022 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:47:31,097 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 109.98 -5566.5 12054 -17621 -17621 9.2014 9.4353 3.8624 4.3791e+05 2024-05-09 17:48:05,099 INFO [main.py:798]
{rank 0/64} MD step = 346900 step time: 00:00:00.339977 Performance: 35.024 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:48:10,659 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 109.3 -5972.9 11980 -17953 -17953 9.207 9.4358 3.8628 4.3797e+05 2024-05-09 17:48:49,542 INFO [main.py:798]
{rank 0/64} MD step = 347000 step time: 00:00:00.375879 Performance: 35.025 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:48:58,892 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 109.22 -5996.2 11971 -17967 -17967 9.2115 9.4363 3.8642 4.381e+05 2024-05-09 17:49:37,740 INFO [main.py:798]
{rank 0/64} MD step = 347100 step time: 00:00:00.418258 Performance: 35.025 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:49:45,977 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347100 69420 108.6 -6038.7 11903 -17941 -17941 9.2149 9.437 3.8659 4.382e+05 2024-05-09 17:50:21,997 INFO [main.py:798]
{rank 0/64} MD step = 347200 step time: 00:00:00.386983 Performance: 35.026 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:50:30,932 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 110.29 -5776.1 12088 -17864 -17864 9.2183 9.439 3.8684 4.3838e+05 2024-05-09 17:51:07,072 INFO [main.py:798]
{rank 0/64} MD step = 347300 step time: 00:00:00.385113 Performance: 35.027 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:51:14,697 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 108.35 -5867.9 11876 -17744 -17744 9.2221 9.4416 3.8694 4.385e+05 2024-05-09 17:51:51,019 INFO [main.py:798]
{rank 0/64} MD step = 347400 step time: 00:00:00.379876 Performance: 35.028 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:52:01,951 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347400 69480 109.95 -5594.2 12050 -17644 -17644 9.2263 9.4415 3.8705 4.3863e+05 2024-05-09 17:52:37,429 INFO [main.py:798]
{rank 0/64} MD step = 347500 step time: 00:00:00.362350 Performance: 35.029 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:52:47,393 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347500 69500 109.28 -5787.2 11977 -17764 -17764 9.2307 9.4415 3.8712 4.3873e+05 2024-05-09 17:53:24,781 INFO [main.py:798]
{rank 0/64} MD step = 347600 step time: 00:00:00.389767 Performance: 35.029 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:53:33,869 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 347600 69520 108.65 -5869.6 11908 -17778 -17778 9.2371 9.443 3.8738 4.3885e+05 2024-05-09 17:54:09,694 INFO [main.py:798]
{rank 0/64} MD step = 347700 step time: 00:00:00.385715 Performance: 35.030 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:54:16,844 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 111.29 -5581.7 12197 -17779 -17779 9.2414 9.4459 3.8753 4.3901e+05 2024-05-09 17:54:54,936 INFO [main.py:798]
{rank 0/64} MD step = 347800 step time: 00:00:00.362442 Performance: 35.031 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:55:01,571 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 109.64 -5844.8 12016 -17861 -17861 9.2465 9.4477 3.8761 4.3908e+05 2024-05-09 17:55:39,177 INFO [main.py:798]
{rank 0/64} MD step = 347900 step time: 00:00:00.418834 Performance: 35.032 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:55:47,899 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 109.77 -6011 12031 -18042 -18042 9.2512 9.4497 3.8767 4.3919e+05 2024-05-09 17:56:27,294 INFO [main.py:798]
{rank 0/64} MD step = 348000 step time: 00:00:00.357839 Performance: 35.032 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:56:36,437 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 109.19 -5591.1 11967 -17558 -17558 9.2584 9.452 3.8773 4.3938e+05 2024-05-09 17:57:13,135 INFO [main.py:798]
{rank 0/64} MD step = 348100 step time: 00:00:00.342679 Performance: 35.033 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:57:19,500 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 111.17 -5587 12185 -17772 -17772 9.2639 9.453 3.8798 4.3951e+05 2024-05-09 17:57:56,563 INFO [main.py:798]
{rank 0/64} MD step = 348200 step time: 00:00:00.366829 Performance: 35.034 ns/day 0.685 hours/ns 2.027 steps/s 2024-05-09 17:58:03,844 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 109.26 -5810.8 11975 -17785 -17785 9.268 9.4566 3.8813 4.3962e+05 2024-05-09 17:58:39,912 INFO [main.py:798]
{rank 0/64} MD step = 348300 step time: 00:00:00.340186 Performance: 35.035 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 17:58:46,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348300 69660 110.01 -5779.9 12057 -17837 -17837 9.2715 9.4572 3.8827 4.3974e+05 2024-05-09 17:59:23,508 INFO [main.py:798]
{rank 0/64} MD step = 348400 step time: 00:00:00.372835 Performance: 35.036 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 17:59:28,396 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 109.39 -5766.2 11989 -17755 -17755 9.2771 9.4578 3.8841 4.3991e+05 2024-05-09 18:00:08,069 INFO [main.py:798]
{rank 0/64} MD step = 348500 step time: 00:00:00.354355 Performance: 35.037 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:00:14,336 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 110.01 -5739.8 12057 -17797 -17797 9.2788 9.4598 3.8863 4.4001e+05 2024-05-09 18:00:50,818 INFO [main.py:798]
{rank 0/64} MD step = 348600 step time: 00:00:00.365316 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:01:01,305 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 109.62 -5870.6 12015 -17885 -17885 9.2844 9.4607 3.8885 4.4012e+05 2024-05-09 18:01:39,030 INFO [main.py:798]
{rank 0/64} MD step = 348700 step time: 00:00:00.368194 Performance: 35.039 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:01:48,071 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348700 69740 108.06 -5899.2 11844 -17743 -17743 9.2865 9.463 3.8904 4.4027e+05 2024-05-09 18:02:25,697 INFO [main.py:798]
{rank 0/64} MD step = 348800 step time: 00:00:00.342419 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:02:34,326 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 348800 69760 110.63 -5757.6 12125 -17883 -17883 9.2906 9.4664 3.8916 4.4037e+05 2024-05-09 18:03:11,031 INFO [main.py:798]
{rank 0/64} MD step = 348900 step time: 00:00:00.388901 Performance: 35.040 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:03:17,522 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 110.15 -5683.7 12073 -17756 -17756 9.2928 9.4681 3.8922 4.405e+05 2024-05-09 18:03:56,447 INFO [main.py:798]
{rank 0/64} MD step = 349000 step time: 00:00:00.341174 Performance: 35.041 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:04:05,873 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 108.39 -5661.9 11880 -17542 -17542 9.2969 9.47 3.8917 4.407e+05 2024-05-09 18:04:42,375 INFO [main.py:798]
{rank 0/64} MD step = 349100 step time: 00:00:00.384787 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:04:51,533 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 109.41 -5641.6 11991 -17633 -17633 9.3 9.4714 3.8933 4.4078e+05 2024-05-09 18:05:28,747 INFO [main.py:798]
{rank 0/64} MD step = 349200 step time: 00:00:00.397936 Performance: 35.042 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:05:35,876 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 110.85 -5517.3 12149 -17666 -17666 9.3034 9.4749 3.8952 4.409e+05 2024-05-09 18:06:12,406 INFO [main.py:798]
{rank 0/64} MD step = 349300 step time: 00:00:00.372524 Performance: 35.044 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:06:20,684 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 109.31 -5791.7 11981 -17773 -17773 9.3072 9.4756 3.8966 4.4102e+05 2024-05-09 18:06:56,232 INFO [main.py:798]
{rank 0/64} MD step = 349400 step time: 00:00:00.389069 Performance: 35.045 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:07:02,742 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 109.45 -5795 11996 -17791 -17791 9.3121 9.4758 3.8985 4.4113e+05 2024-05-09 18:07:41,700 INFO [main.py:798]
{rank 0/64} MD step = 349500 step time: 00:00:00.360389 Performance: 35.046 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:07:52,882 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 110.58 -5480.2 12120 -17600 -17600 9.3144 9.477 3.8997 4.4125e+05 2024-05-09 18:08:30,062 INFO [main.py:798]
{rank 0/64} MD step = 349600 step time: 00:00:00.380873 Performance: 35.046 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:08:38,262 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 110.5 -5640.9 12111 -17752 -17752 9.3174 9.4793 3.9017 4.4136e+05 2024-05-09 18:09:13,772 INFO [main.py:798]
{rank 0/64} MD step = 349700 step time: 00:00:00.361508 Performance: 35.047 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:09:21,044 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 109.39 -5744.8 11989 -17734 -17734 9.3206 9.4799 3.9043 4.4149e+05 2024-05-09 18:10:01,242 INFO [main.py:798]
{rank 0/64} MD step = 349800 step time: 00:00:00.368465 Performance: 35.047 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:10:09,025 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 111.17 -5673.7 12184 -17858 -17858 9.3253 9.4803 3.9053 4.4163e+05 2024-05-09 18:10:45,774 INFO [main.py:798]
{rank 0/64} MD step = 349900 step time: 00:00:00.349873 Performance: 35.048 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:10:51,905 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 109.11 -5823.9 11959 -17783 -17783 9.3287 9.4816 3.9082 4.4176e+05 2024-05-09 18:11:30,267 INFO [main.py:798]
{rank 0/64} MD step = 350000 step time: 00:00:00.382471 Performance: 35.049 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:11:38,763 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 110.12 -5830.7 12069 -17900 -17900 9.3339 9.4832 3.9106 4.4185e+05 2024-05-09 18:12:16,436 INFO [main.py:798]
{rank 0/64} MD step = 350100 step time: 00:00:00.395747 Performance: 35.050 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:12:24,243 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 110.41 -5538.6 12101 -17640 -17640 9.3395 9.4869 3.9136 4.42e+05 2024-05-09 18:13:04,534 INFO [main.py:798]
{rank 0/64} MD step = 350200 step time: 00:00:00.377142 Performance: 35.050 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:13:13,311 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 108.91 -5868.2 11937 -17805 -17805 9.3451 9.4866 3.9145 4.4212e+05 2024-05-09 18:13:49,537 INFO [main.py:798]
{rank 0/64} MD step = 350300 step time: 00:00:00.378840 Performance: 35.051 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:14:00,218 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 109.42 -5618.8 11993 -17611 -17611 9.3504 9.4897 3.9159 4.4223e+05 2024-05-09 18:14:37,487 INFO [main.py:798]
{rank 0/64} MD step = 350400 step time: 00:00:00.358126 Performance: 35.051 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:14:45,460 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 111.54 -5281.6 12225 -17507 -17507 9.3553 9.4919 3.9169 4.4236e+05 2024-05-09 18:15:20,721 INFO [main.py:798]
{rank 0/64} MD step = 350500 step time: 00:00:00.337460 Performance: 35.052 ns/day 0.685 hours/ns 2.028 steps/s 2024-05-09 18:15:30,502 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 109.62 -5759.4 12015 -17774 -17774 9.3586 9.494 3.9177 4.4249e+05 2024-05-09 18:16:08,568 INFO [main.py:798]
{rank 0/64} MD step = 350600 step time: 00:00:00.385753 Performance: 35.053 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:16:15,556 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 109.41 -5598.8 11991 -17590 -17590 9.3635 9.4944 3.9192 4.4263e+05 2024-05-09 18:16:54,153 INFO [main.py:798]
{rank 0/64} MD step = 350700 step time: 00:00:00.386155 Performance: 35.053 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:17:09,292 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 110.62 -5228.4 12124 -17352 -17352 9.3673 9.4957 3.9201 4.4274e+05 2024-05-09 18:17:45,309 INFO [main.py:798]
{rank 0/64} MD step = 350800 step time: 00:00:00.368314 Performance: 35.053 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:17:58,040 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 109.16 -5664.4 11964 -17629 -17629 9.3733 9.4972 3.9218 4.4286e+05 2024-05-09 18:18:34,312 INFO [main.py:798]
{rank 0/64} MD step = 350900 step time: 00:00:00.367722 Performance: 35.053 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:18:42,032 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 350900 70180 109.81 -5898.2 12035 -17933 -17933 9.3771 9.4986 3.9243 4.4292e+05 2024-05-09 18:19:20,400 INFO [main.py:798]
{rank 0/64} MD step = 351000 step time: 00:00:00.406950 Performance: 35.054 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:19:27,448 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 109.57 -5426.4 12009 -17435 -17435 9.3799 9.5004 3.9251 4.431e+05 2024-05-09 18:20:04,447 INFO [main.py:798]
{rank 0/64} MD step = 351100 step time: 00:00:00.387603 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:20:10,597 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 108.13 -5664.2 11851 -17515 -17515 9.3863 9.5021 3.9247 4.4323e+05 2024-05-09 18:20:52,571 INFO [main.py:798]
{rank 0/64} MD step = 351200 step time: 00:00:00.368817 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:21:00,507 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 110.98 -5298.9 12164 -17463 -17463 9.3908 9.5035 3.9256 4.4338e+05 2024-05-09 18:21:38,612 INFO [main.py:798]
{rank 0/64} MD step = 351300 step time: 00:00:00.418278 Performance: 35.056 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:21:45,331 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 108.57 -5552.8 11899 -17452 -17452 9.3963 9.5048 3.9251 4.4351e+05 2024-05-09 18:22:21,245 INFO [main.py:798]
{rank 0/64} MD step = 351400 step time: 00:00:00.339308 Performance: 35.057 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:22:28,432 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 351400 70280 108.75 -5779.3 11919 -17698 -17698 9.4001 9.509 3.9264 4.4361e+05 2024-05-09 18:23:05,319 INFO [main.py:798]
{rank 0/64} MD step = 351500 step time: 00:00:00.364612 Performance: 35.058 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:23:13,256 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 110.71 -5546.5 12134 -17681 -17681 9.4059 9.5104 3.927 4.437e+05 2024-05-09 18:23:50,106 INFO [main.py:798]
{rank 0/64} MD step = 351600 step time: 00:00:00.392743 Performance: 35.059 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:24:00,137 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 110.42 -5286.7 12102 -17389 -17389 9.4121 9.5137 3.9298 4.4389e+05 2024-05-09 18:24:38,715 INFO [main.py:798]
{rank 0/64} MD step = 351700 step time: 00:00:00.340615 Performance: 35.059 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:24:50,773 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 110.37 -5393.3 12097 -17490 -17490 9.4155 9.5145 3.9317 4.4398e+05 2024-05-09 18:25:26,666 INFO [main.py:798]
{rank 0/64} MD step = 351800 step time: 00:00:00.386458 Performance: 35.059 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:26:00,937 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 110.41 -5451.7 12101 -17552 -17552 9.4198 9.5155 3.9323 4.4409e+05 2024-05-09 18:26:36,697 INFO [main.py:798]
{rank 0/64} MD step = 351900 step time: 00:00:00.330001 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:26:46,749 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 108.67 -5643 11911 -17554 -17554 9.4214 9.5169 3.9321 4.4423e+05 2024-05-09 18:27:28,584 INFO [main.py:798]
{rank 0/64} MD step = 352000 step time: 00:00:00.334448 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:27:35,694 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352000 70400 109.92 -5422.4 12047 -17470 -17470 9.4247 9.5177 3.9329 4.4437e+05 2024-05-09 18:28:14,660 INFO [main.py:798]
{rank 0/64} MD step = 352100 step time: 00:00:00.376790 Performance: 35.055 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:28:22,697 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 108.14 -5920.7 11852 -17773 -17773 9.4302 9.519 3.9344 4.4447e+05 2024-05-09 18:28:59,107 INFO [main.py:798]
{rank 0/64} MD step = 352200 step time: 00:00:00.380907 Performance: 35.056 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:29:06,373 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 110.08 -5642.2 12065 -17707 -17707 9.4334 9.5219 3.9358 4.4462e+05 2024-05-09 18:29:46,539 INFO [main.py:798]
{rank 0/64} MD step = 352300 step time: 00:00:00.388567 Performance: 35.057 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:29:56,868 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 109.38 -5504.7 11989 -17493 -17493 9.4363 9.5238 3.9381 4.4473e+05 2024-05-09 18:30:32,123 INFO [main.py:798]
{rank 0/64} MD step = 352400 step time: 00:00:00.362732 Performance: 35.058 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:30:38,219 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 352400 70480 111.15 -5417.6 12182 -17600 -17600 9.4392 9.5241 3.9388 4.4487e+05 2024-05-09 18:31:15,718 INFO [main.py:798]
{rank 0/64} MD step = 352500 step time: 00:00:00.373839 Performance: 35.059 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:31:22,339 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 108.66 -5577.3 11909 -17486 -17486 9.4438 9.526 3.9398 4.4498e+05 2024-05-09 18:31:59,293 INFO [main.py:798]
{rank 0/64} MD step = 352600 step time: 00:00:00.349200 Performance: 35.060 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:32:07,801 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 110.15 -5580.2 12073 -17653 -17653 9.4477 9.5278 3.9407 4.4508e+05 2024-05-09 18:32:45,781 INFO [main.py:798]
{rank 0/64} MD step = 352700 step time: 00:00:00.398424 Performance: 35.060 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:32:55,159 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 110.02 -5474.7 12058 -17533 -17533 9.4511 9.5298 3.9443 4.4522e+05 2024-05-09 18:33:31,995 INFO [main.py:798]
{rank 0/64} MD step = 352800 step time: 00:00:00.362686 Performance: 35.061 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:33:38,586 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 109.27 -5590.6 11976 -17566 -17566 9.4534 9.5325 3.9451 4.4537e+05 2024-05-09 18:34:13,716 INFO [main.py:798]
{rank 0/64} MD step = 352900 step time: 00:00:00.352798 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 18:34:26,536 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 108.39 -5787.4 11879 -17667 -17667 9.4571 9.5343 3.947 4.4547e+05 2024-05-09 18:35:05,959 INFO [main.py:798]
{rank 0/64} MD step = 353000 step time: 00:00:00.401104 Performance: 35.062 ns/day 0.685 hours/ns 2.029 steps/s 2024-05-09 18:35:13,947 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 109.86 -5685.6 12040 -17726 -17726 9.4623 9.5365 3.9469 4.4556e+05 2024-05-09 18:35:51,712 INFO [main.py:798]
{rank 0/64} MD step = 353100 step time: 00:00:00.374305 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 18:35:59,561 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 110.4 -5710.1 12099 -17810 -17810 9.467 9.5387 3.9504 4.4568e+05 2024-05-09 18:36:36,963 INFO [main.py:798]
{rank 0/64} MD step = 353200 step time: 00:00:00.368772 Performance: 35.063 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 18:36:44,431 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 110.42 -5767.7 12102 -17869 -17869 9.4708 9.5419 3.9517 4.4577e+05 2024-05-09 18:37:20,782 INFO [main.py:798]
{rank 0/64} MD step = 353300 step time: 00:00:00.367801 Performance: 35.065 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 18:37:28,475 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 109.43 -5874.9 11993 -17868 -17868 9.4735 9.5434 3.9536 4.4589e+05 2024-05-09 18:38:06,905 INFO [main.py:798]
{rank 0/64} MD step = 353400 step time: 00:00:00.357465 Performance: 35.065 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 18:38:11,589 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 109.7 -5654.7 12023 -17678 -17678 9.4767 9.5439 3.9542 4.4606e+05 2024-05-09 18:38:51,198 INFO [main.py:798]
{rank 0/64} MD step = 353500 step time: 00:00:00.389546 Performance: 35.066 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 18:38:58,915 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 110.52 -5671.1 12113 -17784 -17784 9.4805 9.5451 3.9563 4.4615e+05 2024-05-09 18:39:35,084 INFO [main.py:798]
{rank 0/64} MD step = 353600 step time: 00:00:00.390038 Performance: 35.067 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 18:39:42,172 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 109.16 -5862.1 11964 -17826 -17826 9.4819 9.5474 3.9576 4.4627e+05 2024-05-09 18:40:18,572 INFO [main.py:798]
{rank 0/64} MD step = 353700 step time: 00:00:00.337030 Performance: 35.068 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 18:40:27,143 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 108.93 -5998.6 11939 -17937 -17937 9.4865 9.5507 3.9573 4.4637e+05 2024-05-09 18:41:05,535 INFO [main.py:798]
{rank 0/64} MD step = 353800 step time: 00:00:00.336403 Performance: 35.069 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 18:41:12,624 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 108.64 -5766.9 11907 -17674 -17674 9.4892 9.552 3.9598 4.4652e+05 2024-05-09 18:41:50,550 INFO [main.py:798]
{rank 0/64} MD step = 353900 step time: 00:00:00.326651 Performance: 35.070 ns/day 0.684 hours/ns 2.029 steps/s 2024-05-09 18:41:57,355 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 110.68 -5692.9 12131 -17824 -17824 9.4937 9.5551 3.9607 4.4665e+05 2024-05-09 18:42:34,652 INFO [main.py:798]
{rank 0/64} MD step = 354000 step time: 00:00:00.357594 Performance: 35.071 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:42:42,581 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 108.38 -5796.3 11879 -17675 -17675 9.4984 9.5571 3.96 4.4678e+05 2024-05-09 18:43:20,269 INFO [main.py:798]
{rank 0/64} MD step = 354100 step time: 00:00:00.333751 Performance: 35.072 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:43:26,816 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 108.23 -5903.6 11862 -17766 -17766 9.502 9.5593 3.9605 4.4692e+05 2024-05-09 18:44:05,829 INFO [main.py:798]
{rank 0/64} MD step = 354200 step time: 00:00:00.360772 Performance: 35.072 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:44:12,879 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 109.16 -5911.9 11964 -17876 -17876 9.5051 9.5616 3.9622 4.4705e+05 2024-05-09 18:44:51,016 INFO [main.py:798]
{rank 0/64} MD step = 354300 step time: 00:00:00.349799 Performance: 35.073 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:44:57,218 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 111.42 -5668.4 12212 -17880 -17880 9.5086 9.5632 3.9623 4.4717e+05 2024-05-09 18:45:34,371 INFO [main.py:798]
{rank 0/64} MD step = 354400 step time: 00:00:00.371613 Performance: 35.074 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:45:41,168 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 110.59 -5784 12121 -17905 -17905 9.513 9.5649 3.9634 4.473e+05 2024-05-09 18:46:20,158 INFO [main.py:798]
{rank 0/64} MD step = 354500 step time: 00:00:00.404736 Performance: 35.075 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:46:33,184 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 109.46 -5964.1 11997 -17961 -17961 9.5159 9.5653 3.9654 4.4739e+05 2024-05-09 18:47:10,757 INFO [main.py:798]
{rank 0/64} MD step = 354600 step time: 00:00:00.362236 Performance: 35.075 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:47:18,608 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 354600 70920 109.85 -5907.8 12040 -17948 -17948 9.5189 9.5654 3.9667 4.4752e+05 2024-05-09 18:47:58,918 INFO [main.py:798]
{rank 0/64} MD step = 354700 step time: 00:00:00.351947 Performance: 35.075 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:48:06,275 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 111.83 -5555.5 12257 -17812 -17812 9.5256 9.5677 3.9684 4.4764e+05 2024-05-09 18:48:43,561 INFO [main.py:798]
{rank 0/64} MD step = 354800 step time: 00:00:00.339359 Performance: 35.076 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:48:48,565 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 110.67 -5825.7 12130 -17956 -17956 9.5291 9.5688 3.9691 4.4772e+05 2024-05-09 18:49:27,552 INFO [main.py:798]
{rank 0/64} MD step = 354900 step time: 00:00:00.352328 Performance: 35.077 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:49:32,734 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 111.15 -5832.5 12183 -18015 -18015 9.5311 9.5679 3.9707 4.4789e+05 2024-05-09 18:50:10,830 INFO [main.py:798]
{rank 0/64} MD step = 355000 step time: 00:00:00.389877 Performance: 35.078 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:50:16,226 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 108.86 -5948.7 11931 -17880 -17880 9.5334 9.5682 3.9704 4.4801e+05 2024-05-09 18:50:52,672 INFO [main.py:798]
{rank 0/64} MD step = 355100 step time: 00:00:00.348732 Performance: 35.080 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:51:00,797 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 110.32 -5598.1 12092 -17690 -17690 9.537 9.5678 3.9698 4.4817e+05 2024-05-09 18:51:37,467 INFO [main.py:798]
{rank 0/64} MD step = 355200 step time: 00:00:00.351055 Performance: 35.081 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:51:48,326 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 109.79 -5640.4 12033 -17673 -17673 9.5402 9.569 3.971 4.483e+05 2024-05-09 18:52:26,435 INFO [main.py:798]
{rank 0/64} MD step = 355300 step time: 00:00:00.405293 Performance: 35.081 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:52:34,431 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 110.96 -5599.2 12161 -17761 -17761 9.545 9.5707 3.9717 4.4842e+05 2024-05-09 18:53:11,688 INFO [main.py:798]
{rank 0/64} MD step = 355400 step time: 00:00:00.392996 Performance: 35.081 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:53:17,070 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 109.51 -5858.5 12003 -17861 -17861 9.5475 9.5708 3.973 4.4852e+05 2024-05-09 18:53:55,864 INFO [main.py:798]
{rank 0/64} MD step = 355500 step time: 00:00:00.363181 Performance: 35.082 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:54:02,741 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 355500 71100 109.03 -5827.5 11950 -17778 -17778 9.5525 9.5719 3.9748 4.4865e+05 2024-05-09 18:54:39,202 INFO [main.py:798]
{rank 0/64} MD step = 355600 step time: 00:00:00.379785 Performance: 35.084 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:54:45,300 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 111.62 -5797.6 12233 -18031 -18031 9.5565 9.5728 3.9745 4.4874e+05 2024-05-09 18:55:25,258 INFO [main.py:798]
{rank 0/64} MD step = 355700 step time: 00:00:00.420137 Performance: 35.084 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:55:31,915 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 110.51 -5723.6 12112 -17835 -17835 9.5602 9.5739 3.9769 4.489e+05 2024-05-09 18:56:08,289 INFO [main.py:798]
{rank 0/64} MD step = 355800 step time: 00:00:00.366871 Performance: 35.085 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:56:21,688 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 110.07 -5733.2 12064 -17797 -17797 9.563 9.5737 3.9752 4.49e+05 2024-05-09 18:56:58,446 INFO [main.py:798]
{rank 0/64} MD step = 355900 step time: 00:00:00.391780 Performance: 35.085 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:57:03,721 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 108.01 -6152.1 11838 -17990 -17990 9.5655 9.5756 3.9764 4.4914e+05 2024-05-09 18:57:44,006 INFO [main.py:798]
{rank 0/64} MD step = 356000 step time: 00:00:00.391498 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:57:52,468 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356000 71200 110.6 -5752.7 12122 -17875 -17875 9.5694 9.5769 3.9787 4.4932e+05 2024-05-09 18:58:31,028 INFO [main.py:798]
{rank 0/64} MD step = 356100 step time: 00:00:00.374813 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:58:42,015 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 108.6 -5839 11903 -17742 -17742 9.5725 9.5787 3.9802 4.4945e+05 2024-05-09 18:59:20,195 INFO [main.py:798]
{rank 0/64} MD step = 356200 step time: 00:00:00.390707 Performance: 35.086 ns/day 0.684 hours/ns 2.030 steps/s 2024-05-09 18:59:27,346 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 109.52 -5855.5 12003 -17859 -17859 9.5768 9.5817 3.9813 4.4956e+05 2024-05-09 19:00:05,035 INFO [main.py:798]
{rank 0/64} MD step = 356300 step time: 00:00:00.403845 Performance: 35.087 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:00:10,643 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 108.9 -5870.5 11936 -17806 -17806 9.5801 9.5829 3.9826 4.497e+05 2024-05-09 19:00:52,761 INFO [main.py:798]
{rank 0/64} MD step = 356400 step time: 00:00:00.366915 Performance: 35.088 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:01:02,160 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 110.23 -5755 12081 -17836 -17836 9.584 9.5853 3.9811 4.4982e+05 2024-05-09 19:01:35,584 INFO [main.py:798]
{rank 0/64} MD step = 356500 step time: 00:00:00.369109 Performance: 35.089 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:01:42,734 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 110.48 -5994.4 12109 -18103 -18103 9.5882 9.585 3.9798 4.4992e+05 2024-05-09 19:02:19,977 INFO [main.py:798]
{rank 0/64} MD step = 356600 step time: 00:00:00.405024 Performance: 35.090 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:02:26,860 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 109.26 -6239.7 11975 -18215 -18215 9.5925 9.5861 3.9796 4.5006e+05 2024-05-09 19:03:04,913 INFO [main.py:798]
{rank 0/64} MD step = 356700 step time: 00:00:00.383618 Performance: 35.091 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:03:13,119 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 110.11 -5944.8 12068 -18013 -18013 9.5952 9.589 3.9807 4.5023e+05 2024-05-09 19:03:50,096 INFO [main.py:798]
{rank 0/64} MD step = 356800 step time: 00:00:00.340574 Performance: 35.092 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:03:57,643 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 109.81 -6030.5 12035 -18065 -18065 9.5983 9.5903 3.982 4.5032e+05 2024-05-09 19:04:33,815 INFO [main.py:798]
{rank 0/64} MD step = 356900 step time: 00:00:00.374941 Performance: 35.093 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:04:41,816 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 356900 71380 109.34 -6010.3 11984 -17994 -17994 9.6032 9.5911 3.9824 4.5046e+05 2024-05-09 19:05:19,275 INFO [main.py:798]
{rank 0/64} MD step = 357000 step time: 00:00:00.377395 Performance: 35.093 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:05:25,717 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 110.06 -6014 12063 -18077 -18077 9.6044 9.5932 3.9816 4.5057e+05 2024-05-09 19:06:02,536 INFO [main.py:798]
{rank 0/64} MD step = 357100 step time: 00:00:00.399731 Performance: 35.095 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:06:13,242 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 110.84 -6092 12148 -18240 -18240 9.6059 9.595 3.982 4.5069e+05 2024-05-09 19:06:52,652 INFO [main.py:798]
{rank 0/64} MD step = 357200 step time: 00:00:00.388019 Performance: 35.094 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:06:59,197 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 110.49 -6035.6 12110 -18146 -18146 9.6087 9.596 3.9807 4.508e+05 2024-05-09 19:07:35,608 INFO [main.py:798]
{rank 0/64} MD step = 357300 step time: 00:00:00.354697 Performance: 35.096 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:07:45,895 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 111.31 -5838.9 12200 -18039 -18039 9.6116 9.598 3.981 4.5092e+05 2024-05-09 19:08:21,529 INFO [main.py:798]
{rank 0/64} MD step = 357400 step time: 00:00:00.370561 Performance: 35.096 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:08:30,798 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 108.7 -6219.5 11914 -18134 -18134 9.6147 9.6005 3.9821 4.5106e+05 2024-05-09 19:09:09,324 INFO [main.py:798]
{rank 0/64} MD step = 357500 step time: 00:00:00.399829 Performance: 35.097 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:09:16,633 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 110.84 -5920.6 12148 -18069 -18069 9.6174 9.6019 3.9824 4.5119e+05 2024-05-09 19:09:52,114 INFO [main.py:798]
{rank 0/64} MD step = 357600 step time: 00:00:00.355556 Performance: 35.098 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:09:58,346 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 108.49 -6125.1 11890 -18015 -18015 9.6219 9.6035 3.9817 4.5136e+05 2024-05-09 19:10:37,251 INFO [main.py:798]
{rank 0/64} MD step = 357700 step time: 00:00:00.337968 Performance: 35.099 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:10:45,520 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 110.06 -5973.6 12063 -18037 -18037 9.6242 9.6049 3.9835 4.515e+05 2024-05-09 19:11:23,412 INFO [main.py:798]
{rank 0/64} MD step = 357800 step time: 00:00:00.353954 Performance: 35.099 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:11:30,059 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 108.27 -6301.8 11866 -18168 -18168 9.6282 9.6069 3.9826 4.5161e+05 2024-05-09 19:12:08,792 INFO [main.py:798]
{rank 0/64} MD step = 357900 step time: 00:00:00.395329 Performance: 35.100 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:12:15,607 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 109.32 -6204.3 11982 -18186 -18186 9.6303 9.6084 3.9839 4.5178e+05 2024-05-09 19:12:54,298 INFO [main.py:798]
{rank 0/64} MD step = 358000 step time: 00:00:00.406484 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:13:02,981 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 108.72 -6013.2 11916 -17929 -17929 9.6338 9.609 3.9836 4.519e+05 2024-05-09 19:13:40,607 INFO [main.py:798]
{rank 0/64} MD step = 358100 step time: 00:00:00.388316 Performance: 35.101 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:13:49,768 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 108.36 -6210.1 11877 -18087 -18087 9.6377 9.6113 3.9826 4.52e+05 2024-05-09 19:14:25,988 INFO [main.py:798]
{rank 0/64} MD step = 358200 step time: 00:00:00.391309 Performance: 35.102 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:14:30,995 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 109.5 -5962.2 12002 -17964 -17964 9.6417 9.6129 3.9844 4.5215e+05 2024-05-09 19:15:07,776 INFO [main.py:798]
{rank 0/64} MD step = 358300 step time: 00:00:00.383876 Performance: 35.104 ns/day 0.684 hours/ns 2.031 steps/s 2024-05-09 19:15:15,100 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 109.52 -5886.4 12003 -17890 -17890 9.6442 9.6148 3.984 4.5229e+05 2024-05-09 19:15:52,981 INFO [main.py:798]
{rank 0/64} MD step = 358400 step time: 00:00:00.370934 Performance: 35.105 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:16:00,412 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 108.94 -6149.6 11940 -18089 -18089 9.6487 9.6152 3.9839 4.5241e+05 2024-05-09 19:16:37,950 INFO [main.py:798]
{rank 0/64} MD step = 358500 step time: 00:00:00.363927 Performance: 35.105 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:16:44,129 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 358500 71700 110.09 -5754 12066 -17820 -17820 9.6498 9.6163 3.9847 4.5256e+05 2024-05-09 19:17:26,192 INFO [main.py:798]
{rank 0/64} MD step = 358600 step time: 00:00:00.363613 Performance: 35.106 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:17:33,749 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 110.44 -5869.3 12104 -17973 -17973 9.6543 9.6182 3.9858 4.5271e+05 2024-05-09 19:18:13,718 INFO [main.py:798]
{rank 0/64} MD step = 358700 step time: 00:00:00.350266 Performance: 35.106 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:18:20,048 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 110.79 -5998.7 12143 -18142 -18142 9.6556 9.6213 3.9861 4.5281e+05 2024-05-09 19:18:57,296 INFO [main.py:798]
{rank 0/64} MD step = 358800 step time: 00:00:00.403904 Performance: 35.107 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:19:01,372 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 111.06 -5886.1 12173 -18059 -18059 9.6583 9.6243 3.9869 4.5292e+05 2024-05-09 19:19:39,431 INFO [main.py:798]
{rank 0/64} MD step = 358900 step time: 00:00:00.357679 Performance: 35.108 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:19:45,702 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 109.37 -5929 11987 -17916 -17916 9.6616 9.6283 3.9882 4.5304e+05 2024-05-09 19:20:21,374 INFO [main.py:798]
{rank 0/64} MD step = 359000 step time: 00:00:00.352265 Performance: 35.110 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:20:30,613 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 111.08 -5818.1 12175 -17993 -17993 9.6643 9.6308 3.9871 4.5317e+05 2024-05-09 19:21:08,272 INFO [main.py:798]
{rank 0/64} MD step = 359100 step time: 00:00:00.373085 Performance: 35.110 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:21:14,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359100 71820 108.45 -6324 11886 -18210 -18210 9.6673 9.6337 3.9863 4.5331e+05 2024-05-09 19:21:51,771 INFO [main.py:798]
{rank 0/64} MD step = 359200 step time: 00:00:00.378640 Performance: 35.111 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:22:00,474 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 109.13 -6203.8 11961 -18164 -18164 9.6708 9.636 3.9857 4.5344e+05 2024-05-09 19:22:37,444 INFO [main.py:798]
{rank 0/64} MD step = 359300 step time: 00:00:00.429698 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:22:50,570 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 109.1 -6038.6 11958 -17996 -17996 9.6765 9.6373 3.9874 4.5353e+05 2024-05-09 19:23:28,905 INFO [main.py:798]
{rank 0/64} MD step = 359400 step time: 00:00:00.351980 Performance: 35.112 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:23:35,587 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 109.18 -5839.2 11967 -17806 -17806 9.6804 9.6406 3.9866 4.5368e+05 2024-05-09 19:24:13,884 INFO [main.py:798]
{rank 0/64} MD step = 359500 step time: 00:00:00.370722 Performance: 35.113 ns/day 0.684 hours/ns 2.032 steps/s 2024-05-09 19:24:22,315 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 359500 71900 110.78 -5613.1 12142 -17755 -17755 9.6856 9.6427 3.9854 4.5383e+05 2024-05-09 19:24:58,516 INFO [main.py:798]
{rank 0/64} MD step = 359600 step time: 00:00:00.390792 Performance: 35.113 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:25:04,789 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 110.92 -5467.2 12157 -17625 -17625 9.6885 9.6448 3.986 4.5399e+05 2024-05-09 19:25:43,584 INFO [main.py:798]
{rank 0/64} MD step = 359700 step time: 00:00:00.390448 Performance: 35.114 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:25:52,222 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 109.84 -5754.9 12039 -17794 -17794 9.6928 9.6487 3.9877 4.5415e+05 2024-05-09 19:26:29,129 INFO [main.py:798]
{rank 0/64} MD step = 359800 step time: 00:00:00.425515 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:26:38,138 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 109.83 -5627.3 12037 -17665 -17665 9.6965 9.6507 3.9893 4.5429e+05 2024-05-09 19:27:18,173 INFO [main.py:798]
{rank 0/64} MD step = 359900 step time: 00:00:00.444028 Performance: 35.115 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:27:26,054 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 110.97 -5410.5 12163 -17573 -17573 9.6982 9.652 3.9894 4.5441e+05 2024-05-09 19:28:02,333 INFO [main.py:798]
{rank 0/64} MD step = 360000 step time: 00:00:00.347233 Performance: 35.116 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:28:09,572 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 109.89 -5579.9 12044 -17624 -17624 9.6993 9.6536 3.9898 4.5452e+05 2024-05-09 19:28:46,832 INFO [main.py:798]
{rank 0/64} MD step = 360100 step time: 00:00:00.347436 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:28:54,989 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 108.78 -5755.2 11922 -17678 -17678 9.7033 9.6533 3.9915 4.5464e+05 2024-05-09 19:29:32,753 INFO [main.py:798]
{rank 0/64} MD step = 360200 step time: 00:00:00.374195 Performance: 35.118 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:29:39,115 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 108.97 -5722.1 11943 -17666 -17666 9.7075 9.6555 3.9926 4.5475e+05 2024-05-09 19:30:17,864 INFO [main.py:798]
{rank 0/64} MD step = 360300 step time: 00:00:00.376927 Performance: 35.118 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:30:27,319 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360300 72060 111.78 -5528.6 12251 -17779 -17779 9.7103 9.6577 3.9931 4.5488e+05 2024-05-09 19:31:07,073 INFO [main.py:798]
{rank 0/64} MD step = 360400 step time: 00:00:00.402827 Performance: 35.118 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:31:23,385 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 108.86 -5799.5 11931 -17731 -17731 9.7139 9.6579 3.9921 4.5502e+05 2024-05-09 19:32:01,351 INFO [main.py:798]
{rank 0/64} MD step = 360500 step time: 00:00:00.378960 Performance: 35.117 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:32:10,271 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 108.43 -5669.2 11884 -17553 -17553 9.7177 9.6597 3.9948 4.5513e+05 2024-05-09 19:32:46,371 INFO [main.py:798]
{rank 0/64} MD step = 360600 step time: 00:00:00.388091 Performance: 35.118 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:32:54,353 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 107.6 -5781.5 11793 -17575 -17575 9.7195 9.6604 3.9959 4.5525e+05 2024-05-09 19:33:31,057 INFO [main.py:798]
{rank 0/64} MD step = 360700 step time: 00:00:00.363408 Performance: 35.119 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:33:38,693 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 109.01 -5759.4 11947 -17707 -17707 9.7223 9.6626 3.9965 4.5539e+05 2024-05-09 19:34:15,636 INFO [main.py:798]
{rank 0/64} MD step = 360800 step time: 00:00:00.366217 Performance: 35.120 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:34:22,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 360800 72160 110.18 -5771.5 12075 -17847 -17847 9.7255 9.6637 3.9955 4.5549e+05 2024-05-09 19:34:58,855 INFO [main.py:798]
{rank 0/64} MD step = 360900 step time: 00:00:00.353012 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:35:03,114 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 110.38 -5610.5 12098 -17708 -17708 9.7285 9.6671 3.997 4.556e+05 2024-05-09 19:35:47,448 INFO [main.py:798]
{rank 0/64} MD step = 361000 step time: 00:00:00.402671 Performance: 35.121 ns/day 0.683 hours/ns 2.032 steps/s 2024-05-09 19:35:56,201 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 110.14 -5524.7 12072 -17597 -17597 9.7307 9.6686 3.9986 4.5575e+05 2024-05-09 19:36:31,767 INFO [main.py:798]
{rank 0/64} MD step = 361100 step time: 00:00:00.365872 Performance: 35.122 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:36:38,572 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 109.64 -5716 12016 -17732 -17732 9.7352 9.6709 3.9988 4.5586e+05 2024-05-09 19:37:15,969 INFO [main.py:798]
{rank 0/64} MD step = 361200 step time: 00:00:00.361453 Performance: 35.123 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:37:22,413 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361200 72240 111.28 -5773.2 12197 -17970 -17970 9.7374 9.6728 3.998 4.5601e+05 2024-05-09 19:37:59,479 INFO [main.py:798]
{rank 0/64} MD step = 361300 step time: 00:00:00.358686 Performance: 35.124 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:38:07,116 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 110.57 -5810 12119 -17929 -17929 9.7399 9.6741 4.0005 4.5612e+05 2024-05-09 19:38:44,894 INFO [main.py:798]
{rank 0/64} MD step = 361400 step time: 00:00:00.349721 Performance: 35.125 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:38:51,807 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 109.98 -5845.2 12054 -17899 -17899 9.7422 9.6767 4.0002 4.5624e+05 2024-05-09 19:39:30,326 INFO [main.py:798]
{rank 0/64} MD step = 361500 step time: 00:00:00.380333 Performance: 35.126 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:39:38,377 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 109.15 -6204.3 11963 -18168 -18168 9.7466 9.6794 4.0027 4.5633e+05 2024-05-09 19:40:15,168 INFO [main.py:798]
{rank 0/64} MD step = 361600 step time: 00:00:00.387527 Performance: 35.127 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:40:21,047 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 109.29 -6064 11978 -18042 -18042 9.7486 9.6803 4.0037 4.5645e+05 2024-05-09 19:40:58,788 INFO [main.py:798]
{rank 0/64} MD step = 361700 step time: 00:00:00.394299 Performance: 35.128 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:41:08,271 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 110.84 -5951.6 12148 -18099 -18099 9.7516 9.6819 4.0064 4.5657e+05 2024-05-09 19:41:46,863 INFO [main.py:798]
{rank 0/64} MD step = 361800 step time: 00:00:00.377117 Performance: 35.128 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:41:55,282 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 110.66 -5806 12128 -17934 -17934 9.7535 9.6836 4.0072 4.5673e+05 2024-05-09 19:42:31,913 INFO [main.py:798]
{rank 0/64} MD step = 361900 step time: 00:00:00.369722 Performance: 35.129 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:42:39,788 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 361900 72380 109.3 -5947.2 11979 -17926 -17926 9.7547 9.6866 4.0067 4.5687e+05 2024-05-09 19:43:16,416 INFO [main.py:798]
{rank 0/64} MD step = 362000 step time: 00:00:00.387044 Performance: 35.130 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:43:24,088 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 110.3 -5904 12089 -17993 -17993 9.7537 9.6871 4.0052 4.5696e+05 2024-05-09 19:44:01,690 INFO [main.py:798]
{rank 0/64} MD step = 362100 step time: 00:00:00.360289 Performance: 35.131 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:44:06,965 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 110.19 -5715.3 12077 -17793 -17793 9.7547 9.6876 4.0052 4.571e+05 2024-05-09 19:44:45,730 INFO [main.py:798]
{rank 0/64} MD step = 362200 step time: 00:00:00.382898 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:44:52,816 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 110.15 -5770.2 12072 -17842 -17842 9.7573 9.69 4.0065 4.5722e+05 2024-05-09 19:45:31,948 INFO [main.py:798]
{rank 0/64} MD step = 362300 step time: 00:00:00.404147 Performance: 35.132 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:45:40,073 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 111.3 -5827.4 12198 -18026 -18026 9.7591 9.6938 4.0079 4.5734e+05 2024-05-09 19:46:15,675 INFO [main.py:798]
{rank 0/64} MD step = 362400 step time: 00:00:00.357720 Performance: 35.133 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:46:22,393 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 110.35 -5949.5 12094 -18044 -18044 9.761 9.6944 4.008 4.5743e+05 2024-05-09 19:46:58,642 INFO [main.py:798]
{rank 0/64} MD step = 362500 step time: 00:00:00.389851 Performance: 35.135 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:47:07,677 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362500 72500 110.22 -5948.4 12080 -18028 -18028 9.7627 9.695 4.0098 4.5758e+05 2024-05-09 19:47:41,685 INFO [main.py:798]
{rank 0/64} MD step = 362600 step time: 00:00:00.362676 Performance: 35.136 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:47:47,660 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 362600 72520 109.17 -5958.4 11965 -17923 -17923 9.7642 9.6954 4.0109 4.5773e+05 2024-05-09 19:48:25,205 INFO [main.py:798]
{rank 0/64} MD step = 362700 step time: 00:00:00.367657 Performance: 35.137 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:48:31,757 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 111.95 -5557.4 12270 -17827 -17827 9.7652 9.6968 4.0111 4.5789e+05 2024-05-09 19:49:08,042 INFO [main.py:798]
{rank 0/64} MD step = 362800 step time: 00:00:00.350322 Performance: 35.138 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:49:15,244 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 110.2 -5884.1 12078 -17962 -17962 9.7681 9.6972 4.0117 4.5799e+05 2024-05-09 19:49:54,364 INFO [main.py:798]
{rank 0/64} MD step = 362900 step time: 00:00:00.328436 Performance: 35.139 ns/day 0.683 hours/ns 2.033 steps/s 2024-05-09 19:50:02,795 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 108.92 -5904.3 11937 -17842 -17842 9.7733 9.6971 4.0133 4.5812e+05 2024-05-09 19:50:40,262 INFO [main.py:798]
{rank 0/64} MD step = 363000 step time: 00:00:00.348226 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:50:49,565 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 110.18 -5869.6 12076 -17946 -17946 9.7758 9.6995 4.0136 4.5826e+05 2024-05-09 19:51:29,071 INFO [main.py:798]
{rank 0/64} MD step = 363100 step time: 00:00:00.352864 Performance: 35.139 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:51:35,998 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363100 72620 109.65 -5785 12018 -17803 -17803 9.7787 9.6986 4.0132 4.5842e+05 2024-05-09 19:52:14,843 INFO [main.py:798]
{rank 0/64} MD step = 363200 step time: 00:00:00.360611 Performance: 35.140 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:52:23,044 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 107.25 -6249.8 11755 -18004 -18004 9.7813 9.7005 4.0125 4.585e+05 2024-05-09 19:53:00,793 INFO [main.py:798]
{rank 0/64} MD step = 363300 step time: 00:00:00.374611 Performance: 35.141 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:53:07,291 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 110.09 -5715 12066 -17781 -17781 9.7835 9.7041 4.0134 4.5866e+05 2024-05-09 19:53:44,067 INFO [main.py:798]
{rank 0/64} MD step = 363400 step time: 00:00:00.404349 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:53:53,136 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 112.57 -5557.3 12338 -17895 -17895 9.7869 9.7064 4.0134 4.5882e+05 2024-05-09 19:54:30,555 INFO [main.py:798]
{rank 0/64} MD step = 363500 step time: 00:00:00.395524 Performance: 35.142 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:54:40,947 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 109.53 -5713.4 12005 -17718 -17718 9.7916 9.7093 4.0121 4.5895e+05 2024-05-09 19:55:18,833 INFO [main.py:798]
{rank 0/64} MD step = 363600 step time: 00:00:00.373403 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:55:25,762 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 109.99 -5777.3 12055 -17832 -17832 9.7934 9.712 4.0124 4.5905e+05 2024-05-09 19:56:05,311 INFO [main.py:798]
{rank 0/64} MD step = 363700 step time: 00:00:00.368658 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:56:17,864 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 363700 72740 110.62 -5751.9 12124 -17876 -17876 9.7951 9.7147 4.0124 4.5917e+05 2024-05-09 19:56:56,998 INFO [main.py:798]
{rank 0/64} MD step = 363800 step time: 00:00:00.365972 Performance: 35.143 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:57:04,413 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 110.21 -5737.2 12079 -17816 -17816 9.7967 9.7171 4.015 4.5931e+05 2024-05-09 19:57:41,506 INFO [main.py:798]
{rank 0/64} MD step = 363900 step time: 00:00:00.395195 Performance: 35.144 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:57:48,443 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 109.91 -5746.3 12047 -17793 -17793 9.8006 9.7176 4.0155 4.5943e+05 2024-05-09 19:58:25,208 INFO [main.py:798]
{rank 0/64} MD step = 364000 step time: 00:00:00.366882 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:58:32,777 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 110.16 -5967.1 12073 -18040 -18040 9.8039 9.7194 4.0175 4.5958e+05 2024-05-09 19:59:09,858 INFO [main.py:798]
{rank 0/64} MD step = 364100 step time: 00:00:00.362422 Performance: 35.145 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 19:59:15,846 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 110.37 -5816.4 12097 -17914 -17914 9.8072 9.7216 4.0191 4.5969e+05 2024-05-09 19:59:53,838 INFO [main.py:798]
{rank 0/64} MD step = 364200 step time: 00:00:00.345084 Performance: 35.147 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:00:00,435 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364200 72840 109.84 -5800.8 12038 -17839 -17839 9.8108 9.7229 4.02 4.5984e+05 2024-05-09 20:00:37,888 INFO [main.py:798]
{rank 0/64} MD step = 364300 step time: 00:00:00.382470 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:00:44,999 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 110.13 -5864.6 12070 -17935 -17935 9.8155 9.7246 4.019 4.5994e+05 2024-05-09 20:01:23,665 INFO [main.py:798]
{rank 0/64} MD step = 364400 step time: 00:00:00.374717 Performance: 35.148 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:01:30,929 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 109.99 -5685.5 12055 -17741 -17741 9.8199 9.7255 4.0203 4.6007e+05 2024-05-09 20:02:08,780 INFO [main.py:798]
{rank 0/64} MD step = 364500 step time: 00:00:00.376799 Performance: 35.149 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:02:18,169 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364500 72900 109.51 -5845.7 12003 -17848 -17848 9.8208 9.7275 4.0212 4.6021e+05 2024-05-09 20:02:54,595 INFO [main.py:798]
{rank 0/64} MD step = 364600 step time: 00:00:00.356491 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:03:03,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364600 72920 108.95 -5856.5 11941 -17797 -17797 9.8229 9.7291 4.0215 4.6035e+05 2024-05-09 20:03:41,337 INFO [main.py:798]
{rank 0/64} MD step = 364700 step time: 00:00:00.329182 Performance: 35.150 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:03:47,644 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364700 72940 109.9 -5813.4 12045 -17859 -17859 9.8241 9.7302 4.0222 4.6048e+05 2024-05-09 20:04:24,437 INFO [main.py:798]
{rank 0/64} MD step = 364800 step time: 00:00:00.352217 Performance: 35.151 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:04:33,591 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 109.53 -5766.5 12004 -17771 -17771 9.827 9.7319 4.0245 4.6063e+05 2024-05-09 20:05:12,361 INFO [main.py:798]
{rank 0/64} MD step = 364900 step time: 00:00:00.363526 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:05:19,327 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 364900 72980 109.51 -5681.9 12002 -17684 -17684 9.8296 9.7343 4.025 4.6074e+05 2024-05-09 20:05:58,027 INFO [main.py:798]
{rank 0/64} MD step = 365000 step time: 00:00:00.362439 Performance: 35.152 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:06:04,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365000 73000 108.98 -5752.1 11945 -17697 -17697 9.8318 9.7374 4.0227 4.609e+05 2024-05-09 20:06:43,168 INFO [main.py:798]
{rank 0/64} MD step = 365100 step time: 00:00:00.351991 Performance: 35.153 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:06:51,565 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 110.35 -5527.1 12094 -17622 -17622 9.8348 9.739 4.0223 4.6106e+05 2024-05-09 20:07:29,935 INFO [main.py:798]
{rank 0/64} MD step = 365200 step time: 00:00:00.359568 Performance: 35.153 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:07:35,576 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365200 73040 109.32 -5874.9 11982 -17856 -17856 9.8382 9.74 4.0221 4.6118e+05 2024-05-09 20:08:14,017 INFO [main.py:798]
{rank 0/64} MD step = 365300 step time: 00:00:00.366634 Performance: 35.154 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:08:21,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365300 73060 108.8 -6057.7 11924 -17982 -17982 9.8418 9.7425 4.0233 4.6131e+05 2024-05-09 20:08:58,904 INFO [main.py:798]
{rank 0/64} MD step = 365400 step time: 00:00:00.343811 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:09:13,038 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 365400 73080 111.45 -5671.1 12215 -17886 -17886 9.8436 9.7437 4.0232 4.6144e+05 2024-05-09 20:09:50,192 INFO [main.py:798]
{rank 0/64} MD step = 365500 step time: 00:00:00.366172 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:09:56,921 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 110.1 -5831.8 12067 -17899 -17899 9.8464 9.7454 4.0249 4.6161e+05 2024-05-09 20:10:38,682 INFO [main.py:798]
{rank 0/64} MD step = 365600 step time: 00:00:00.369286 Performance: 35.155 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:10:49,164 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 110.06 -5758.5 12063 -17822 -17822 9.8493 9.7449 4.0242 4.6172e+05 2024-05-09 20:11:25,185 INFO [main.py:798]
{rank 0/64} MD step = 365700 step time: 00:00:00.360789 Performance: 35.156 ns/day 0.683 hours/ns 2.034 steps/s 2024-05-09 20:11:31,007 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 109.91 -5657.4 12046 -17703 -17703 9.8521 9.7455 4.0249 4.6187e+05 2024-05-09 20:12:10,460 INFO [main.py:798]
{rank 0/64} MD step = 365800 step time: 00:00:00.382524 Performance: 35.156 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:12:21,578 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 109.35 -5681.2 11985 -17666 -17666 9.8555 9.7464 4.0251 4.6202e+05 2024-05-09 20:12:57,970 INFO [main.py:798]
{rank 0/64} MD step = 365900 step time: 00:00:00.354227 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:13:06,560 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 108.78 -5754 11922 -17676 -17676 9.8584 9.748 4.0235 4.621e+05 2024-05-09 20:13:43,598 INFO [main.py:798]
{rank 0/64} MD step = 366000 step time: 00:00:00.359023 Performance: 35.157 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:13:52,435 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 110.46 -5547.7 12106 -17654 -17654 9.861 9.751 4.0232 4.6223e+05 2024-05-09 20:14:29,744 INFO [main.py:798]
{rank 0/64} MD step = 366100 step time: 00:00:00.368495 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:14:37,567 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 110.19 -5697.8 12077 -17775 -17775 9.8647 9.7526 4.0225 4.6236e+05 2024-05-09 20:15:18,565 INFO [main.py:798]
{rank 0/64} MD step = 366200 step time: 00:00:00.347444 Performance: 35.158 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:15:23,439 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 111.11 -5677.3 12178 -17855 -17855 9.8672 9.7544 4.0251 4.6247e+05 2024-05-09 20:16:03,276 INFO [main.py:798]
{rank 0/64} MD step = 366300 step time: 00:00:00.389001 Performance: 35.159 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:16:10,416 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 110.87 -5554.4 12152 -17706 -17706 9.8705 9.7569 4.025 4.6262e+05 2024-05-09 20:16:46,616 INFO [main.py:798]
{rank 0/64} MD step = 366400 step time: 00:00:00.365871 Performance: 35.160 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:16:54,949 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 110.41 -5727.5 12101 -17829 -17829 9.8734 9.7588 4.0252 4.6273e+05 2024-05-09 20:17:30,573 INFO [main.py:798]
{rank 0/64} MD step = 366500 step time: 00:00:00.382446 Performance: 35.161 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:17:43,767 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 109.41 -5743.7 11992 -17735 -17735 9.8742 9.7607 4.0238 4.6289e+05 2024-05-09 20:18:19,926 INFO [main.py:798]
{rank 0/64} MD step = 366600 step time: 00:00:00.361817 Performance: 35.161 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:18:29,378 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 112.04 -5350.4 12280 -17630 -17630 9.8779 9.7638 4.0245 4.6301e+05 2024-05-09 20:19:05,958 INFO [main.py:798]
{rank 0/64} MD step = 366700 step time: 00:00:00.374553 Performance: 35.162 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:19:22,215 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 109.23 -5584.5 11972 -17556 -17556 9.8822 9.7643 4.024 4.6315e+05 2024-05-09 20:19:57,914 INFO [main.py:798]
{rank 0/64} MD step = 366800 step time: 00:00:00.375298 Performance: 35.161 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:20:04,670 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 109 -5763.2 11947 -17710 -17710 9.8858 9.7679 4.0228 4.6327e+05 2024-05-09 20:20:45,839 INFO [main.py:798]
{rank 0/64} MD step = 366900 step time: 00:00:00.451596 Performance: 35.161 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:20:53,745 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 366900 73380 111.14 -5549.3 12181 -17730 -17730 9.8885 9.7699 4.0206 4.6339e+05 2024-05-09 20:21:31,362 INFO [main.py:798]
{rank 0/64} MD step = 367000 step time: 00:00:00.370758 Performance: 35.162 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:21:38,586 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 109.53 -5784.5 12005 -17789 -17789 9.89 9.7717 4.0186 4.635e+05 2024-05-09 20:22:14,954 INFO [main.py:798]
{rank 0/64} MD step = 367100 step time: 00:00:00.343111 Performance: 35.163 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:22:23,590 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 111.44 -5421.5 12213 -17635 -17635 9.8946 9.7744 4.0187 4.636e+05 2024-05-09 20:23:01,596 INFO [main.py:798]
{rank 0/64} MD step = 367200 step time: 00:00:00.369844 Performance: 35.163 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:23:06,689 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 110.56 -5507.4 12118 -17625 -17625 9.8967 9.7759 4.0201 4.6373e+05 2024-05-09 20:23:44,065 INFO [main.py:798]
{rank 0/64} MD step = 367300 step time: 00:00:00.382576 Performance: 35.165 ns/day 0.683 hours/ns 2.035 steps/s 2024-05-09 20:23:51,937 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 110.39 -5572.5 12099 -17672 -17672 9.9005 9.7776 4.0222 4.6383e+05 2024-05-09 20:24:27,340 INFO [main.py:798]
{rank 0/64} MD step = 367400 step time: 00:00:00.352191 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:24:39,879 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 109.45 -5951.5 11995 -17947 -17947 9.9025 9.7801 4.022 4.6397e+05 2024-05-09 20:25:17,491 INFO [main.py:798]
{rank 0/64} MD step = 367500 step time: 00:00:00.379730 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:25:23,619 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 367500 73500 110.67 -5751.4 12129 -17881 -17881 9.9047 9.7823 4.0233 4.6406e+05 2024-05-09 20:26:05,788 INFO [main.py:798]
{rank 0/64} MD step = 367600 step time: 00:00:00.398160 Performance: 35.166 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:26:12,925 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 110.14 -5489.6 12072 -17561 -17561 9.9056 9.7841 4.0238 4.6425e+05 2024-05-09 20:26:50,388 INFO [main.py:798]
{rank 0/64} MD step = 367700 step time: 00:00:00.348059 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:27:00,983 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 109.63 -5726.9 12016 -17743 -17743 9.907 9.7873 4.0233 4.6433e+05 2024-05-09 20:27:38,546 INFO [main.py:798]
{rank 0/64} MD step = 367800 step time: 00:00:00.368421 Performance: 35.167 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:27:45,146 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 110 -5571.4 12056 -17627 -17627 9.9084 9.7889 4.0234 4.6444e+05 2024-05-09 20:28:20,659 INFO [main.py:798]
{rank 0/64} MD step = 367900 step time: 00:00:00.348703 Performance: 35.168 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:28:26,057 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 109.83 -5728.4 12038 -17766 -17766 9.9124 9.7918 4.0251 4.646e+05 2024-05-09 20:29:05,662 INFO [main.py:798]
{rank 0/64} MD step = 368000 step time: 00:00:00.345646 Performance: 35.169 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:29:15,771 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 110.36 -5511.4 12096 -17607 -17607 9.9126 9.7939 4.0263 4.6473e+05 2024-05-09 20:29:49,474 INFO [main.py:798]
{rank 0/64} MD step = 368100 step time: 00:00:00.334697 Performance: 35.170 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:29:55,713 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 110.09 -5630.4 12067 -17697 -17697 9.9148 9.7959 4.0265 4.6483e+05 2024-05-09 20:30:35,929 INFO [main.py:798]
{rank 0/64} MD step = 368200 step time: 00:00:00.413758 Performance: 35.171 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:30:43,033 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 110.52 -5810.5 12114 -17924 -17924 9.9155 9.797 4.0284 4.6497e+05 2024-05-09 20:31:20,386 INFO [main.py:798]
{rank 0/64} MD step = 368300 step time: 00:00:00.356305 Performance: 35.172 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:31:33,637 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 110.1 -5708.9 12067 -17776 -17776 9.9177 9.7988 4.0275 4.651e+05 2024-05-09 20:32:10,543 INFO [main.py:798]
{rank 0/64} MD step = 368400 step time: 00:00:00.347991 Performance: 35.171 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:32:18,492 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368400 73680 110.7 -5547.4 12133 -17680 -17680 9.9181 9.7996 4.028 4.6523e+05 2024-05-09 20:32:55,486 INFO [main.py:798]
{rank 0/64} MD step = 368500 step time: 00:00:00.367860 Performance: 35.172 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:33:02,852 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 108.64 -5962.8 11908 -17870 -17870 9.9221 9.802 4.0298 4.653e+05 2024-05-09 20:33:39,391 INFO [main.py:798]
{rank 0/64} MD step = 368600 step time: 00:00:00.352262 Performance: 35.173 ns/day 0.682 hours/ns 2.035 steps/s 2024-05-09 20:33:49,244 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 111.52 -5354.9 12223 -17578 -17578 9.9234 9.8037 4.0301 4.6545e+05 2024-05-09 20:34:27,386 INFO [main.py:798]
{rank 0/64} MD step = 368700 step time: 00:00:00.391757 Performance: 35.173 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:34:35,417 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 109.71 -5732.3 12025 -17757 -17757 9.9265 9.8069 4.0329 4.6559e+05 2024-05-09 20:35:16,156 INFO [main.py:798]
{rank 0/64} MD step = 368800 step time: 00:00:00.367593 Performance: 35.174 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:35:23,432 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 109.32 -5864 11981 -17845 -17845 9.9293 9.8076 4.0314 4.6571e+05 2024-05-09 20:36:02,289 INFO [main.py:798]
{rank 0/64} MD step = 368900 step time: 00:00:00.392606 Performance: 35.174 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:36:11,474 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 368900 73780 110.15 -5525.9 12072 -17598 -17598 9.9302 9.8095 4.0319 4.659e+05 2024-05-09 20:36:48,082 INFO [main.py:798]
{rank 0/64} MD step = 369000 step time: 00:00:00.380743 Performance: 35.175 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:36:56,059 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369000 73800 111.35 -5574.2 12204 -17779 -17779 9.9321 9.8122 4.0317 4.66e+05 2024-05-09 20:37:32,729 INFO [main.py:798]
{rank 0/64} MD step = 369100 step time: 00:00:00.403122 Performance: 35.176 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:37:44,344 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 109.97 -5485.3 12053 -17539 -17539 9.9358 9.8138 4.0315 4.6617e+05 2024-05-09 20:38:21,114 INFO [main.py:798]
{rank 0/64} MD step = 369200 step time: 00:00:00.372584 Performance: 35.176 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:38:27,980 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 108.89 -5772.5 11934 -17707 -17707 9.9372 9.815 4.0318 4.6628e+05 2024-05-09 20:39:03,759 INFO [main.py:798]
{rank 0/64} MD step = 369300 step time: 00:00:00.372377 Performance: 35.177 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:39:11,748 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 108.98 -5565.4 11944 -17510 -17510 9.9399 9.818 4.0343 4.6641e+05 2024-05-09 20:39:51,406 INFO [main.py:798]
{rank 0/64} MD step = 369400 step time: 00:00:00.394725 Performance: 35.177 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:39:59,659 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 109.49 -5603.5 12001 -17604 -17604 9.9404 9.8199 4.0332 4.6657e+05 2024-05-09 20:40:36,753 INFO [main.py:798]
{rank 0/64} MD step = 369500 step time: 00:00:00.377849 Performance: 35.178 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:40:43,848 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 110.23 -5557.6 12081 -17639 -17639 9.9407 9.822 4.0345 4.6669e+05 2024-05-09 20:41:20,937 INFO [main.py:798]
{rank 0/64} MD step = 369600 step time: 00:00:00.417482 Performance: 35.179 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:41:27,569 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369600 73920 109.59 -5575.5 12011 -17587 -17587 9.9434 9.8239 4.034 4.6679e+05 2024-05-09 20:42:04,751 INFO [main.py:798]
{rank 0/64} MD step = 369700 step time: 00:00:00.390379 Performance: 35.180 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:42:10,368 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 110.64 -5403.2 12127 -17530 -17530 9.9448 9.8252 4.0338 4.6694e+05 2024-05-09 20:42:49,146 INFO [main.py:798]
{rank 0/64} MD step = 369800 step time: 00:00:00.386403 Performance: 35.181 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:42:57,029 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 110.9 -5299.6 12155 -17455 -17455 9.9466 9.8277 4.0337 4.6703e+05 2024-05-09 20:43:35,760 INFO [main.py:798]
{rank 0/64} MD step = 369900 step time: 00:00:00.377085 Performance: 35.181 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:43:42,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 369900 73980 109.32 -5536.2 11981 -17518 -17518 9.9465 9.8303 4.0347 4.6716e+05 2024-05-09 20:44:20,692 INFO [main.py:798]
{rank 0/64} MD step = 370000 step time: 00:00:00.436314 Performance: 35.182 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:44:28,481 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 111.54 -5171.5 12225 -17396 -17396 9.9477 9.8327 4.035 4.6729e+05 2024-05-09 20:45:06,534 INFO [main.py:798]
{rank 0/64} MD step = 370100 step time: 00:00:00.393187 Performance: 35.183 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:45:13,662 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 107.24 -5712.3 11753 -17466 -17466 9.948 9.8362 4.0347 4.6743e+05 2024-05-09 20:45:50,245 INFO [main.py:798]
{rank 0/64} MD step = 370200 step time: 00:00:00.391676 Performance: 35.184 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:45:55,522 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 112.02 -5226.1 12277 -17503 -17503 9.9495 9.8381 4.0358 4.6758e+05 2024-05-09 20:46:33,990 INFO [main.py:798]
{rank 0/64} MD step = 370300 step time: 00:00:00.377648 Performance: 35.185 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:46:41,831 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 370300 74060 110.87 -5316.8 12152 -17469 -17469 9.9492 9.8423 4.0358 4.677e+05 2024-05-09 20:47:17,777 INFO [main.py:798]
{rank 0/64} MD step = 370400 step time: 00:00:00.357578 Performance: 35.186 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:47:25,375 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 112.35 -5317.9 12314 -17632 -17632 9.95 9.845 4.0366 4.6777e+05 2024-05-09 20:48:04,098 INFO [main.py:798]
{rank 0/64} MD step = 370500 step time: 00:00:00.361162 Performance: 35.187 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:48:13,719 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 111.57 -5390.1 12228 -17618 -17618 9.9503 9.8454 4.0363 4.6787e+05 2024-05-09 20:48:48,860 INFO [main.py:798]
{rank 0/64} MD step = 370600 step time: 00:00:00.382825 Performance: 35.187 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:48:59,394 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 110.11 -5369.8 12068 -17438 -17438 9.9535 9.8457 4.0368 4.6807e+05 2024-05-09 20:49:34,569 INFO [main.py:798]
{rank 0/64} MD step = 370700 step time: 00:00:00.355996 Performance: 35.188 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:49:42,528 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 108.94 -5472.6 11940 -17413 -17413 9.9538 9.8501 4.0379 4.6816e+05 2024-05-09 20:50:20,957 INFO [main.py:798]
{rank 0/64} MD step = 370800 step time: 00:00:00.412049 Performance: 35.189 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:50:28,479 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 109.48 -5419.9 12000 -17420 -17420 9.9567 9.8513 4.0368 4.6828e+05 2024-05-09 20:51:07,476 INFO [main.py:798]
{rank 0/64} MD step = 370900 step time: 00:00:00.374158 Performance: 35.189 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:51:14,661 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 108.06 -5453.5 11843 -17297 -17297 9.9567 9.8544 4.0367 4.6845e+05 2024-05-09 20:51:51,274 INFO [main.py:798]
{rank 0/64} MD step = 371000 step time: 00:00:00.369734 Performance: 35.190 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:52:02,597 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 108.84 -5568.9 11928 -17497 -17497 9.9587 9.8573 4.0349 4.6851e+05 2024-05-09 20:52:40,493 INFO [main.py:798]
{rank 0/64} MD step = 371100 step time: 00:00:00.375977 Performance: 35.190 ns/day 0.682 hours/ns 2.036 steps/s 2024-05-09 20:52:46,678 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 108.88 -5567.1 11933 -17500 -17500 9.9605 9.8596 4.0354 4.6866e+05 2024-05-09 20:53:24,954 INFO [main.py:798]
{rank 0/64} MD step = 371200 step time: 00:00:00.363180 Performance: 35.191 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 20:53:31,103 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 110.2 -5417 12078 -17495 -17495 9.9617 9.8599 4.0345 4.6876e+05 2024-05-09 20:54:12,637 INFO [main.py:798]
{rank 0/64} MD step = 371300 step time: 00:00:00.370889 Performance: 35.191 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 20:54:20,942 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 111.27 -5063.8 12195 -17259 -17259 9.9626 9.8622 4.0347 4.6889e+05 2024-05-09 20:54:57,211 INFO [main.py:798]
{rank 0/64} MD step = 371400 step time: 00:00:00.363047 Performance: 35.192 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 20:55:03,224 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 109.08 -5487.3 11955 -17442 -17442 9.9644 9.8645 4.0352 4.6898e+05 2024-05-09 20:55:41,456 INFO [main.py:798]
{rank 0/64} MD step = 371500 step time: 00:00:00.394695 Performance: 35.193 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 20:55:49,559 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 111.21 -5195.2 12189 -17384 -17384 9.966 9.8675 4.0372 4.6914e+05 2024-05-09 20:56:27,608 INFO [main.py:798]
{rank 0/64} MD step = 371600 step time: 00:00:00.350240 Performance: 35.194 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 20:56:36,383 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 109.6 -5284.5 12012 -17297 -17297 9.9677 9.8699 4.0364 4.6928e+05 2024-05-09 20:57:14,091 INFO [main.py:798]
{rank 0/64} MD step = 371700 step time: 00:00:00.400190 Performance: 35.194 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 20:57:22,946 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 109.38 -5425.8 11988 -17414 -17414 9.9693 9.8723 4.0382 4.6937e+05 2024-05-09 20:58:00,909 INFO [main.py:798]
{rank 0/64} MD step = 371800 step time: 00:00:00.367126 Performance: 35.195 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 20:58:09,182 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 111.58 -5116.2 12229 -17345 -17345 9.9712 9.8758 4.0384 4.695e+05 2024-05-09 20:58:47,523 INFO [main.py:798]
{rank 0/64} MD step = 371900 step time: 00:00:00.349593 Performance: 35.195 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 20:58:55,605 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 111.3 -5482 12199 -17681 -17681 9.9746 9.876 4.0381 4.6963e+05 2024-05-09 20:59:32,672 INFO [main.py:798]
{rank 0/64} MD step = 372000 step time: 00:00:00.363392 Performance: 35.196 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 20:59:39,009 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 110.66 -5409 12128 -17537 -17537 9.9755 9.8777 4.0386 4.6979e+05 2024-05-09 21:00:19,805 INFO [main.py:798]
{rank 0/64} MD step = 372100 step time: 00:00:00.383998 Performance: 35.196 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:00:28,779 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 108.91 -5583.8 11937 -17521 -17521 9.976 9.8802 4.0395 4.6986e+05 2024-05-09 21:01:03,972 INFO [main.py:798]
{rank 0/64} MD step = 372200 step time: 00:00:00.372121 Performance: 35.197 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:01:12,005 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 111.01 -5322.3 12166 -17489 -17489 9.9788 9.8822 4.0402 4.7e+05 2024-05-09 21:01:50,809 INFO [main.py:798]
{rank 0/64} MD step = 372300 step time: 00:00:00.390495 Performance: 35.198 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:01:57,248 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 108.78 -5363.8 11922 -17286 -17286 9.9796 9.8838 4.0415 4.7009e+05 2024-05-09 21:02:34,549 INFO [main.py:798]
{rank 0/64} MD step = 372400 step time: 00:00:00.344282 Performance: 35.199 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:02:40,224 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 111.85 -5018.5 12259 -17277 -17277 9.9817 9.8856 4.0415 4.7025e+05 2024-05-09 21:03:18,486 INFO [main.py:798]
{rank 0/64} MD step = 372500 step time: 00:00:00.380591 Performance: 35.200 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:03:32,387 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 109.65 -5400.1 12018 -17418 -17418 9.9846 9.8876 4.0425 4.7035e+05 2024-05-09 21:04:11,137 INFO [main.py:798]
{rank 0/64} MD step = 372600 step time: 00:00:00.380764 Performance: 35.199 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:04:20,133 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 110.23 -5216.6 12081 -17298 -17298 9.9892 9.8895 4.0422 4.7044e+05 2024-05-09 21:04:58,228 INFO [main.py:798]
{rank 0/64} MD step = 372700 step time: 00:00:00.435423 Performance: 35.199 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:05:07,309 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 372700 74540 108.87 -5548.2 11932 -17481 -17481 9.9917 9.8929 4.0432 4.7057e+05 2024-05-09 21:05:45,866 INFO [main.py:798]
{rank 0/64} MD step = 372800 step time: 00:00:00.389718 Performance: 35.200 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:05:53,665 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 110.07 -5199.6 12064 -17263 -17263 9.9956 9.8952 4.0423 4.7072e+05 2024-05-09 21:06:28,771 INFO [main.py:798]
{rank 0/64} MD step = 372900 step time: 00:00:00.353013 Performance: 35.201 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:06:36,275 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 111.59 -5139.8 12231 -17371 -17371 9.9978 9.8988 4.0413 4.7085e+05 2024-05-09 21:07:13,489 INFO [main.py:798]
{rank 0/64} MD step = 373000 step time: 00:00:00.324782 Performance: 35.202 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:07:17,949 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 110.25 -5051.7 12084 -17135 -17135 10 9.9004 4.0404 4.71e+05 2024-05-09 21:07:58,044 INFO [main.py:798]
{rank 0/64} MD step = 373100 step time: 00:00:00.318764 Performance: 35.202 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:08:05,607 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 110.58 -5238.7 12120 -17358 -17358 10.005 9.9025 4.0403 4.7106e+05 2024-05-09 21:08:44,902 INFO [main.py:798]
{rank 0/64} MD step = 373200 step time: 00:00:00.352357 Performance: 35.203 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:08:51,519 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 110.61 -5229.8 12123 -17353 -17353 10.007 9.9042 4.0413 4.7121e+05 2024-05-09 21:09:30,140 INFO [main.py:798]
{rank 0/64} MD step = 373300 step time: 00:00:00.362421 Performance: 35.204 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:09:37,582 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 109.14 -5419.4 11962 -17381 -17381 10.012 9.9072 4.0422 4.7134e+05 2024-05-09 21:10:15,656 INFO [main.py:798]
{rank 0/64} MD step = 373400 step time: 00:00:00.338108 Performance: 35.204 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:10:21,876 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 109.69 -5390.2 12022 -17412 -17412 10.014 9.9094 4.0447 4.7146e+05 2024-05-09 21:10:58,355 INFO [main.py:798]
{rank 0/64} MD step = 373500 step time: 00:00:00.317462 Performance: 35.206 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:11:06,360 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 110.46 -5249.3 12106 -17356 -17356 10.015 9.912 4.0466 4.7156e+05 2024-05-09 21:11:43,967 INFO [main.py:798]
{rank 0/64} MD step = 373600 step time: 00:00:00.330210 Performance: 35.206 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:11:51,091 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 111.96 -4952.6 12270 -17223 -17223 10.017 9.9139 4.0472 4.7171e+05 2024-05-09 21:12:28,324 INFO [main.py:798]
{rank 0/64} MD step = 373700 step time: 00:00:00.363185 Performance: 35.207 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:12:36,667 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 111.5 -5193.1 12221 -17414 -17414 10.02 9.9167 4.047 4.7182e+05 2024-05-09 21:13:13,451 INFO [main.py:798]
{rank 0/64} MD step = 373800 step time: 00:00:00.390080 Performance: 35.208 ns/day 0.682 hours/ns 2.037 steps/s 2024-05-09 21:13:20,897 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 108.96 -5479 11943 -17422 -17422 10.024 9.9193 4.047 4.7191e+05 2024-05-09 21:13:57,578 INFO [main.py:798]
{rank 0/64} MD step = 373900 step time: 00:00:00.397998 Performance: 35.209 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 21:14:05,031 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 109.17 -5491.9 11966 -17458 -17458 10.025 9.9198 4.0493 4.7205e+05 2024-05-09 21:14:41,800 INFO [main.py:798]
{rank 0/64} MD step = 374000 step time: 00:00:00.372457 Performance: 35.210 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 21:14:46,972 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 110.77 -5016.6 12141 -17157 -17157 10.027 9.9214 4.0483 4.7219e+05 2024-05-09 21:15:25,376 INFO [main.py:798]
{rank 0/64} MD step = 374100 step time: 00:00:00.390921 Performance: 35.211 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 21:15:33,001 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 109.31 -5472 11981 -17453 -17453 10.029 9.9232 4.0485 4.7229e+05 2024-05-09 21:16:12,293 INFO [main.py:798]
{rank 0/64} MD step = 374200 step time: 00:00:00.388519 Performance: 35.211 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 21:16:22,512 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 109.93 -5443.9 12048 -17492 -17492 10.032 9.9235 4.0513 4.7239e+05 2024-05-09 21:16:56,604 INFO [main.py:798]
{rank 0/64} MD step = 374300 step time: 00:00:00.360502 Performance: 35.212 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 21:17:06,336 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 108 -5328.1 11836 -17165 -17165 10.032 9.9255 4.0522 4.7252e+05 2024-05-09 21:17:43,294 INFO [main.py:798]
{rank 0/64} MD step = 374400 step time: 00:00:00.354803 Performance: 35.213 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 21:17:50,869 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 110.22 -5248.8 12080 -17329 -17329 10.036 9.9261 4.0533 4.7262e+05 2024-05-09 21:18:27,626 INFO [main.py:798]
{rank 0/64} MD step = 374500 step time: 00:00:00.390746 Performance: 35.213 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 21:18:35,544 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 112.17 -5208.4 12293 -17502 -17502 10.037 9.9277 4.0545 4.7273e+05 2024-05-09 21:19:12,146 INFO [main.py:798]
{rank 0/64} MD step = 374600 step time: 00:00:00.367796 Performance: 35.214 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 21:19:20,749 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 108.72 -5415.5 11916 -17331 -17331 10.041 9.9304 4.0546 4.7291e+05 2024-05-09 21:19:58,425 INFO [main.py:798]
{rank 0/64} MD step = 374700 step time: 00:00:00.361936 Performance: 35.215 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 21:20:06,073 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 110.48 -5250.8 12109 -17359 -17359 10.042 9.9329 4.0553 4.7306e+05 2024-05-09 21:20:45,263 INFO [main.py:798]
{rank 0/64} MD step = 374800 step time: 00:00:00.429791 Performance: 35.215 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 21:20:53,231 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 108.73 -5445.9 11917 -17363 -17363 10.045 9.9347 4.0572 4.7316e+05 2024-05-09 21:21:31,128 INFO [main.py:798]
{rank 0/64} MD step = 374900 step time: 00:00:00.391198 Performance: 35.216 ns/day 0.682 hours/ns 2.038 steps/s 2024-05-09 21:21:36,991 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 108.03 -5579.7 11840 -17419 -17419 10.047 9.9365 4.0581 4.7328e+05 2024-05-09 21:22:14,090 INFO [main.py:798]
{rank 0/64} MD step = 375000 step time: 00:00:00.360078 Performance: 35.217 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 21:22:21,337 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 108.99 -5439.7 11946 -17385 -17385 10.048 9.9383 4.0587 4.734e+05 2024-05-09 21:22:57,708 INFO [main.py:798]
{rank 0/64} MD step = 375100 step time: 00:00:00.348085 Performance: 35.218 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 21:23:04,695 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 109.76 -5223.5 12030 -17254 -17254 10.052 9.9379 4.0593 4.7351e+05 2024-05-09 21:23:42,224 INFO [main.py:798]
{rank 0/64} MD step = 375200 step time: 00:00:00.371131 Performance: 35.219 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 21:23:49,279 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 110.06 -5281.8 12063 -17345 -17345 10.056 9.9388 4.059 4.7363e+05 2024-05-09 21:24:29,869 INFO [main.py:798]
{rank 0/64} MD step = 375300 step time: 00:00:00.373600 Performance: 35.219 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 21:24:36,130 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 110.13 -5282.6 12071 -17353 -17353 10.06 9.9404 4.0608 4.7373e+05 2024-05-09 21:25:13,479 INFO [main.py:798]
{rank 0/64} MD step = 375400 step time: 00:00:00.394518 Performance: 35.220 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 21:25:21,234 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 111.02 -5114.3 12168 -17282 -17282 10.062 9.9425 4.0614 4.7386e+05 2024-05-09 21:26:00,537 INFO [main.py:798]
{rank 0/64} MD step = 375500 step time: 00:00:00.444606 Performance: 35.221 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 21:26:08,689 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 109.13 -5230.1 11961 -17191 -17191 10.064 9.9428 4.0624 4.74e+05 2024-05-09 21:26:44,318 INFO [main.py:798]
{rank 0/64} MD step = 375600 step time: 00:00:00.376659 Performance: 35.222 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 21:26:55,185 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 375600 75120 109.38 -5438 11988 -17426 -17426 10.067 9.9433 4.0648 4.7413e+05 2024-05-09 21:27:31,322 INFO [main.py:798]
{rank 0/64} MD step = 375700 step time: 00:00:00.338949 Performance: 35.222 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 21:27:40,381 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 109.91 -5227.6 12046 -17274 -17274 10.07 9.9467 4.0681 4.7424e+05 2024-05-09 21:28:17,373 INFO [main.py:798]
{rank 0/64} MD step = 375800 step time: 00:00:00.365257 Performance: 35.223 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 21:28:22,150 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 109.23 -5463.1 11972 -17435 -17435 10.072 9.9497 4.0684 4.7439e+05 2024-05-09 21:29:00,716 INFO [main.py:798]
{rank 0/64} MD step = 375900 step time: 00:00:00.412994 Performance: 35.224 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 21:29:09,384 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 109.44 -5461.9 11994 -17456 -17456 10.075 9.9528 4.0707 4.745e+05 2024-05-09 21:29:47,415 INFO [main.py:798]
{rank 0/64} MD step = 376000 step time: 00:00:00.380355 Performance: 35.224 ns/day 0.681 hours/ns 2.038 steps/s 2024-05-09 21:29:54,051 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376000 75200 110.47 -5666.6 12107 -17774 -17774 10.08 9.9564 4.0709 4.7457e+05 2024-05-09 21:30:30,796 INFO [main.py:798]
{rank 0/64} MD step = 376100 step time: 00:00:00.399815 Performance: 35.225 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:30:38,493 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 108.4 -5634.5 11881 -17515 -17515 10.081 9.9578 4.071 4.7475e+05 2024-05-09 21:31:17,781 INFO [main.py:798]
{rank 0/64} MD step = 376200 step time: 00:00:00.352963 Performance: 35.226 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:31:24,187 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 111.07 -5433.4 12174 -17607 -17607 10.084 9.9616 4.0721 4.7483e+05 2024-05-09 21:32:00,631 INFO [main.py:798]
{rank 0/64} MD step = 376300 step time: 00:00:00.351595 Performance: 35.227 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:32:08,454 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 110.52 -5285.7 12114 -17399 -17399 10.088 9.9666 4.0725 4.7501e+05 2024-05-09 21:32:45,230 INFO [main.py:798]
{rank 0/64} MD step = 376400 step time: 00:00:00.337027 Performance: 35.228 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:32:51,480 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 109.71 -5505.9 12025 -17531 -17531 10.091 9.9701 4.0736 4.7512e+05 2024-05-09 21:33:28,417 INFO [main.py:798]
{rank 0/64} MD step = 376500 step time: 00:00:00.385830 Performance: 35.229 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:33:42,559 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 111.25 -5540.5 12193 -17733 -17733 10.093 9.9712 4.0731 4.7523e+05 2024-05-09 21:34:20,956 INFO [main.py:798]
{rank 0/64} MD step = 376600 step time: 00:00:00.390019 Performance: 35.228 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:34:27,738 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376600 75320 109.02 -5727 11949 -17676 -17676 10.098 9.9731 4.0722 4.7536e+05 2024-05-09 21:35:06,973 INFO [main.py:798]
{rank 0/64} MD step = 376700 step time: 00:00:00.355590 Performance: 35.229 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:35:17,318 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 109.62 -5611.8 12014 -17626 -17626 10.102 9.9764 4.0721 4.7546e+05 2024-05-09 21:35:55,332 INFO [main.py:798]
{rank 0/64} MD step = 376800 step time: 00:00:00.388070 Performance: 35.229 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:36:00,912 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 109.14 -5856.6 11962 -17819 -17819 10.105 9.9774 4.072 4.7557e+05 2024-05-09 21:36:41,604 INFO [main.py:798]
{rank 0/64} MD step = 376900 step time: 00:00:00.366791 Performance: 35.229 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:36:48,142 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 376900 75380 110.09 -5586.7 12066 -17652 -17652 10.108 9.9795 4.0733 4.757e+05 2024-05-09 21:37:25,593 INFO [main.py:798]
{rank 0/64} MD step = 377000 step time: 00:00:00.354758 Performance: 35.230 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:37:31,612 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 110.57 -5307.9 12118 -17426 -17426 10.111 9.9817 4.0748 4.7583e+05 2024-05-09 21:38:10,782 INFO [main.py:798]
{rank 0/64} MD step = 377100 step time: 00:00:00.358487 Performance: 35.231 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:38:18,825 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 109.46 -5496.6 11997 -17494 -17494 10.113 9.9823 4.0736 4.7593e+05 2024-05-09 21:38:55,560 INFO [main.py:798]
{rank 0/64} MD step = 377200 step time: 00:00:00.357519 Performance: 35.232 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:39:02,532 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 108.26 -5441.6 11865 -17307 -17307 10.116 9.9842 4.0741 4.7609e+05 2024-05-09 21:39:39,866 INFO [main.py:798]
{rank 0/64} MD step = 377300 step time: 00:00:00.384788 Performance: 35.233 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:39:47,143 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 108.77 -5280.7 11921 -17202 -17202 10.118 9.9876 4.0741 4.7622e+05 2024-05-09 21:40:27,503 INFO [main.py:798]
{rank 0/64} MD step = 377400 step time: 00:00:00.384260 Performance: 35.233 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:40:34,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377400 75480 111.06 -5062.4 12173 -17235 -17235 10.12 9.9909 4.0742 4.7632e+05 2024-05-09 21:41:12,187 INFO [main.py:798]
{rank 0/64} MD step = 377500 step time: 00:00:00.373956 Performance: 35.234 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:41:21,647 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 110.51 -5235.6 12112 -17347 -17347 10.123 9.993 4.075 4.764e+05 2024-05-09 21:41:59,877 INFO [main.py:798]
{rank 0/64} MD step = 377600 step time: 00:00:00.344878 Performance: 35.234 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:42:08,447 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 109.26 -5605.6 11975 -17581 -17581 10.126 9.9965 4.0768 4.7655e+05 2024-05-09 21:42:46,114 INFO [main.py:798]
{rank 0/64} MD step = 377700 step time: 00:00:00.356275 Performance: 35.235 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:42:52,319 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 110.64 -5387.3 12126 -17513 -17513 10.126 9.9995 4.0762 4.7666e+05 2024-05-09 21:43:30,173 INFO [main.py:798]
{rank 0/64} MD step = 377800 step time: 00:00:00.378457 Performance: 35.236 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:43:37,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377800 75560 109.71 -5320.9 12024 -17345 -17345 10.129 10.003 4.0774 4.7678e+05 2024-05-09 21:44:15,014 INFO [main.py:798]
{rank 0/64} MD step = 377900 step time: 00:00:00.388944 Performance: 35.236 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:44:21,689 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 377900 75580 111.15 -5463 12182 -17645 -17645 10.13 10.005 4.0771 4.7691e+05 2024-05-09 21:45:04,585 INFO [main.py:798]
{rank 0/64} MD step = 378000 step time: 00:00:00.387705 Performance: 35.236 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:45:11,709 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378000 75600 110.34 -5551.2 12093 -17644 -17644 10.134 10.008 4.0775 4.7709e+05 2024-05-09 21:45:49,176 INFO [main.py:798]
{rank 0/64} MD step = 378100 step time: 00:00:00.402557 Performance: 35.237 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:45:55,897 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 111.33 -5529.2 12202 -17731 -17731 10.136 10.011 4.077 4.7714e+05 2024-05-09 21:46:31,806 INFO [main.py:798]
{rank 0/64} MD step = 378200 step time: 00:00:00.385871 Performance: 35.238 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:46:38,654 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 109.88 -5617.4 12043 -17660 -17660 10.138 10.012 4.0781 4.7731e+05 2024-05-09 21:47:15,608 INFO [main.py:798]
{rank 0/64} MD step = 378300 step time: 00:00:00.358128 Performance: 35.239 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:47:21,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 378300 75660 110.75 -5652.6 12139 -17791 -17791 10.139 10.016 4.0795 4.7743e+05 2024-05-09 21:47:59,216 INFO [main.py:798]
{rank 0/64} MD step = 378400 step time: 00:00:00.393222 Performance: 35.240 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:48:06,523 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 110.28 -5762.2 12087 -17849 -17849 10.139 10.018 4.0802 4.7757e+05 2024-05-09 21:48:45,140 INFO [main.py:798]
{rank 0/64} MD step = 378500 step time: 00:00:00.388341 Performance: 35.241 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:48:52,625 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 110.73 -5975.9 12137 -18112 -18112 10.14 10.02 4.081 4.7771e+05 2024-05-09 21:49:28,121 INFO [main.py:798]
{rank 0/64} MD step = 378600 step time: 00:00:00.345072 Performance: 35.242 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:49:35,939 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 109.54 -5779.2 12006 -17785 -17785 10.142 10.024 4.0827 4.7783e+05 2024-05-09 21:50:15,929 INFO [main.py:798]
{rank 0/64} MD step = 378700 step time: 00:00:00.430327 Performance: 35.242 ns/day 0.681 hours/ns 2.039 steps/s 2024-05-09 21:50:22,296 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 110.52 -5782.7 12114 -17896 -17896 10.146 10.026 4.0835 4.7797e+05 2024-05-09 21:51:00,399 INFO [main.py:798]
{rank 0/64} MD step = 378800 step time: 00:00:00.347168 Performance: 35.243 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:51:06,649 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 110.6 -5874.5 12122 -17996 -17996 10.15 10.029 4.0847 4.7813e+05 2024-05-09 21:51:45,138 INFO [main.py:798]
{rank 0/64} MD step = 378900 step time: 00:00:00.389028 Performance: 35.244 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:51:52,989 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 109.37 -5822.6 11988 -17810 -17810 10.151 10.032 4.0836 4.7825e+05 2024-05-09 21:52:30,678 INFO [main.py:798]
{rank 0/64} MD step = 379000 step time: 00:00:00.353016 Performance: 35.245 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:52:37,397 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 109.55 -5830.5 12007 -17837 -17837 10.154 10.035 4.083 4.7842e+05 2024-05-09 21:53:14,929 INFO [main.py:798]
{rank 0/64} MD step = 379100 step time: 00:00:00.368636 Performance: 35.246 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:53:22,231 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 111.14 -5809.2 12181 -17991 -17991 10.157 10.038 4.0837 4.7848e+05 2024-05-09 21:53:59,552 INFO [main.py:798]
{rank 0/64} MD step = 379200 step time: 00:00:00.356650 Performance: 35.247 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:54:05,085 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379200 75840 111.21 -5768 12189 -17957 -17957 10.159 10.04 4.0829 4.7863e+05 2024-05-09 21:54:43,416 INFO [main.py:798]
{rank 0/64} MD step = 379300 step time: 00:00:00.357001 Performance: 35.248 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:54:50,621 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 109.37 -5853.9 11987 -17841 -17841 10.162 10.041 4.0831 4.7876e+05 2024-05-09 21:55:29,691 INFO [main.py:798]
{rank 0/64} MD step = 379400 step time: 00:00:00.369960 Performance: 35.248 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:55:34,992 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379400 75880 108.53 -5937.3 11895 -17833 -17833 10.165 10.047 4.0844 4.7892e+05 2024-05-09 21:56:14,111 INFO [main.py:798]
{rank 0/64} MD step = 379500 step time: 00:00:00.406753 Performance: 35.249 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:56:20,805 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 110.03 -5554.2 12059 -17613 -17613 10.167 10.049 4.0842 4.7908e+05 2024-05-09 21:56:58,517 INFO [main.py:798]
{rank 0/64} MD step = 379600 step time: 00:00:00.377222 Performance: 35.250 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:57:04,651 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379600 75920 110.86 -5907.2 12150 -18057 -18057 10.169 10.051 4.0863 4.7916e+05 2024-05-09 21:57:43,550 INFO [main.py:798]
{rank 0/64} MD step = 379700 step time: 00:00:00.368164 Performance: 35.251 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:57:50,272 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 109.66 -5814.6 12019 -17834 -17834 10.172 10.054 4.0843 4.793e+05 2024-05-09 21:58:28,345 INFO [main.py:798]
{rank 0/64} MD step = 379800 step time: 00:00:00.381410 Performance: 35.251 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:58:35,766 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 109.83 -5682.7 12038 -17720 -17720 10.172 10.058 4.0831 4.7945e+05 2024-05-09 21:59:12,049 INFO [main.py:798]
{rank 0/64} MD step = 379900 step time: 00:00:00.384051 Performance: 35.252 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 21:59:19,880 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 379900 75980 108.35 -5892 11875 -17767 -17767 10.175 10.063 4.0853 4.7956e+05 2024-05-09 21:59:59,005 INFO [main.py:798]
{rank 0/64} MD step = 380000 step time: 00:00:00.387006 Performance: 35.253 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 22:00:06,356 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 110.25 -5718.9 12083 -17802 -17802 10.178 10.067 4.0863 4.7969e+05 2024-05-09 22:00:42,515 INFO [main.py:798]
{rank 0/64} MD step = 380100 step time: 00:00:00.395948 Performance: 35.254 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 22:00:48,234 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 110.27 -5798 12085 -17883 -17883 10.177 10.07 4.0869 4.7978e+05 2024-05-09 22:01:26,429 INFO [main.py:798]
{rank 0/64} MD step = 380200 step time: 00:00:00.376227 Performance: 35.255 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 22:01:40,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380200 76040 110 -5807.8 12056 -17864 -17864 10.177 10.073 4.0879 4.7992e+05 2024-05-09 22:02:16,981 INFO [main.py:798]
{rank 0/64} MD step = 380300 step time: 00:00:00.364170 Performance: 35.254 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 22:02:24,983 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 110.88 -5715.3 12153 -17868 -17868 10.176 10.077 4.0892 4.8002e+05 2024-05-09 22:03:00,725 INFO [main.py:798]
{rank 0/64} MD step = 380400 step time: 00:00:00.383071 Performance: 35.255 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 22:03:06,653 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 110.12 -6084.7 12069 -18153 -18153 10.176 10.079 4.0888 4.8011e+05 2024-05-09 22:03:47,586 INFO [main.py:798]
{rank 0/64} MD step = 380500 step time: 00:00:00.383349 Performance: 35.256 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 22:03:56,638 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 112.14 -5733.2 12291 -18024 -18024 10.177 10.081 4.0872 4.8029e+05 2024-05-09 22:04:33,873 INFO [main.py:798]
{rank 0/64} MD step = 380600 step time: 00:00:00.387335 Performance: 35.256 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 22:04:40,943 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 108.69 -6189.4 11912 -18102 -18102 10.177 10.083 4.0883 4.8043e+05 2024-05-09 22:05:18,231 INFO [main.py:798]
{rank 0/64} MD step = 380700 step time: 00:00:00.406638 Performance: 35.257 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 22:05:25,228 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 380700 76140 110.09 -6194.4 12067 -18261 -18261 10.179 10.088 4.0888 4.8055e+05 2024-05-09 22:06:03,454 INFO [main.py:798]
{rank 0/64} MD step = 380800 step time: 00:00:00.409026 Performance: 35.258 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 22:06:11,736 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 110 -6189.7 12056 -18246 -18246 10.181 10.091 4.0895 4.8069e+05 2024-05-09 22:06:50,413 INFO [main.py:798]
{rank 0/64} MD step = 380900 step time: 00:00:00.405555 Performance: 35.258 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 22:06:58,795 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 109.78 -5944.1 12032 -17977 -17977 10.18 10.093 4.0902 4.8083e+05 2024-05-09 22:07:35,024 INFO [main.py:798]
{rank 0/64} MD step = 381000 step time: 00:00:00.356544 Performance: 35.259 ns/day 0.681 hours/ns 2.040 steps/s 2024-05-09 22:07:41,377 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 109.3 -6002.9 11979 -17982 -17982 10.18 10.097 4.091 4.8097e+05 2024-05-09 22:08:18,382 INFO [main.py:798]
{rank 0/64} MD step = 381100 step time: 00:00:00.380950 Performance: 35.260 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:08:25,272 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 109.81 -6059.4 12035 -18095 -18095 10.182 10.101 4.0904 4.8109e+05 2024-05-09 22:09:03,144 INFO [main.py:798]
{rank 0/64} MD step = 381200 step time: 00:00:00.403847 Performance: 35.261 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:09:10,753 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 110.83 -5717.2 12147 -17864 -17864 10.182 10.103 4.0914 4.8121e+05 2024-05-09 22:09:48,124 INFO [main.py:798]
{rank 0/64} MD step = 381300 step time: 00:00:00.372504 Performance: 35.262 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:09:55,711 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 109.8 -5572.6 12034 -17607 -17607 10.184 10.106 4.0934 4.8132e+05 2024-05-09 22:10:34,261 INFO [main.py:798]
{rank 0/64} MD step = 381400 step time: 00:00:00.392739 Performance: 35.262 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:10:40,022 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 108.98 -5996.4 11944 -17941 -17941 10.185 10.109 4.0936 4.8147e+05 2024-05-09 22:11:18,276 INFO [main.py:798]
{rank 0/64} MD step = 381500 step time: 00:00:00.360530 Performance: 35.263 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:11:28,692 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 381500 76300 109.34 -5946.7 11984 -17931 -17931 10.185 10.112 4.0944 4.816e+05 2024-05-09 22:12:04,751 INFO [main.py:798]
{rank 0/64} MD step = 381600 step time: 00:00:00.355395 Performance: 35.264 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:12:11,708 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 109.81 -5754.5 12035 -17790 -17790 10.185 10.115 4.0955 4.8174e+05 2024-05-09 22:12:48,379 INFO [main.py:798]
{rank 0/64} MD step = 381700 step time: 00:00:00.331148 Performance: 35.265 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:12:54,180 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 109.19 -5585.5 11967 -17552 -17552 10.188 10.118 4.0959 4.8189e+05 2024-05-09 22:13:31,518 INFO [main.py:798]
{rank 0/64} MD step = 381800 step time: 00:00:00.355171 Performance: 35.266 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:13:38,533 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 109.77 -5570.1 12030 -17600 -17600 10.189 10.123 4.0971 4.8204e+05 2024-05-09 22:14:21,552 INFO [main.py:798]
{rank 0/64} MD step = 381900 step time: 00:00:00.380350 Performance: 35.266 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:14:29,088 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 109.23 -5751.7 11972 -17724 -17724 10.191 10.128 4.0993 4.8215e+05 2024-05-09 22:15:06,914 INFO [main.py:798]
{rank 0/64} MD step = 382000 step time: 00:00:00.384734 Performance: 35.266 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:15:14,364 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382000 76400 110.98 -5644.4 12164 -17808 -17808 10.192 10.13 4.0995 4.8226e+05 2024-05-09 22:15:52,800 INFO [main.py:798]
{rank 0/64} MD step = 382100 step time: 00:00:00.396779 Performance: 35.267 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:15:59,453 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 110.78 -5505 12141 -17646 -17646 10.194 10.133 4.1006 4.8239e+05 2024-05-09 22:16:36,805 INFO [main.py:798]
{rank 0/64} MD step = 382200 step time: 00:00:00.357246 Performance: 35.268 ns/day 0.681 hours/ns 2.041 steps/s 2024-05-09 22:16:44,328 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 111.5 -5517.4 12220 -17738 -17738 10.194 10.137 4.1007 4.825e+05 2024-05-09 22:17:22,748 INFO [main.py:798]
{rank 0/64} MD step = 382300 step time: 00:00:00.375737 Performance: 35.268 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:17:32,207 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 111.06 -5591.9 12172 -17764 -17764 10.194 10.139 4.1005 4.8261e+05 2024-05-09 22:18:08,889 INFO [main.py:798]
{rank 0/64} MD step = 382400 step time: 00:00:00.353337 Performance: 35.269 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:18:14,223 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 382400 76480 109.64 -5545.3 12017 -17562 -17562 10.196 10.14 4.1022 4.8277e+05 2024-05-09 22:18:52,786 INFO [main.py:798]
{rank 0/64} MD step = 382500 step time: 00:00:00.355369 Performance: 35.270 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:18:58,959 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 110.55 -5720.3 12116 -17836 -17836 10.195 10.143 4.1026 4.8287e+05 2024-05-09 22:19:36,879 INFO [main.py:798]
{rank 0/64} MD step = 382600 step time: 00:00:00.340625 Performance: 35.271 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:19:44,489 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 109.49 -5671.6 12001 -17672 -17672 10.197 10.146 4.1045 4.83e+05 2024-05-09 22:20:22,407 INFO [main.py:798]
{rank 0/64} MD step = 382700 step time: 00:00:00.358902 Performance: 35.272 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:20:28,321 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 109.63 -5593.2 12016 -17609 -17609 10.198 10.148 4.1056 4.8314e+05 2024-05-09 22:21:08,502 INFO [main.py:798]
{rank 0/64} MD step = 382800 step time: 00:00:00.333640 Performance: 35.272 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:21:15,833 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 109.23 -5455.3 11971 -17427 -17427 10.2 10.15 4.1065 4.833e+05 2024-05-09 22:21:53,674 INFO [main.py:798]
{rank 0/64} MD step = 382900 step time: 00:00:00.336131 Performance: 35.273 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:22:01,334 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 108.16 -5689 11855 -17544 -17544 10.202 10.153 4.1085 4.8341e+05 2024-05-09 22:22:39,223 INFO [main.py:798]
{rank 0/64} MD step = 383000 step time: 00:00:00.344630 Performance: 35.273 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:22:46,340 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 111.17 -5529.2 12184 -17714 -17714 10.202 10.157 4.11 4.8352e+05 2024-05-09 22:23:23,896 INFO [main.py:798]
{rank 0/64} MD step = 383100 step time: 00:00:00.349731 Performance: 35.274 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:23:31,207 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383100 76620 111.03 -5605.4 12169 -17775 -17775 10.204 10.16 4.1111 4.8366e+05 2024-05-09 22:24:08,253 INFO [main.py:798]
{rank 0/64} MD step = 383200 step time: 00:00:00.429096 Performance: 35.275 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:24:16,634 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 109.15 -5543.6 11963 -17507 -17507 10.205 10.163 4.113 4.8378e+05 2024-05-09 22:24:55,675 INFO [main.py:798]
{rank 0/64} MD step = 383300 step time: 00:00:00.390413 Performance: 35.275 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:25:04,691 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 110.42 -5578.4 12102 -17681 -17681 10.207 10.165 4.1159 4.8387e+05 2024-05-09 22:25:42,545 INFO [main.py:798]
{rank 0/64} MD step = 383400 step time: 00:00:00.396935 Performance: 35.276 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:25:50,708 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383400 76680 111.9 -5421.4 12264 -17685 -17685 10.207 10.169 4.1167 4.8401e+05 2024-05-09 22:26:27,747 INFO [main.py:798]
{rank 0/64} MD step = 383500 step time: 00:00:00.386461 Performance: 35.277 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:26:36,097 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 109.42 -5568.7 11993 -17561 -17561 10.209 10.171 4.1178 4.8414e+05 2024-05-09 22:27:13,992 INFO [main.py:798]
{rank 0/64} MD step = 383600 step time: 00:00:00.350195 Performance: 35.277 ns/day 0.680 hours/ns 2.041 steps/s 2024-05-09 22:27:21,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 383600 76720 109.59 -5421.9 12012 -17433 -17433 10.21 10.174 4.1182 4.8425e+05 2024-05-09 22:27:58,090 INFO [main.py:798]
{rank 0/64} MD step = 383700 step time: 00:00:00.407459 Performance: 35.278 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:28:05,678 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 108 -5674.7 11837 -17512 -17512 10.211 10.176 4.1191 4.8439e+05 2024-05-09 22:28:49,886 INFO [main.py:798]
{rank 0/64} MD step = 383800 step time: 00:00:00.325153 Performance: 35.277 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:28:59,675 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 111.83 -5396.3 12257 -17653 -17653 10.215 10.179 4.1198 4.8449e+05 2024-05-09 22:29:36,070 INFO [main.py:798]
{rank 0/64} MD step = 383900 step time: 00:00:00.378858 Performance: 35.278 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:29:42,670 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 109.74 -5516.8 12028 -17545 -17545 10.215 10.181 4.1192 4.8464e+05 2024-05-09 22:30:19,801 INFO [main.py:798]
{rank 0/64} MD step = 384000 step time: 00:00:00.369593 Performance: 35.279 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:30:25,474 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 108.67 -5558.5 11910 -17469 -17469 10.218 10.182 4.1195 4.8478e+05 2024-05-09 22:31:03,831 INFO [main.py:798]
{rank 0/64} MD step = 384100 step time: 00:00:00.376600 Performance: 35.280 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:31:11,895 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 109.59 -5837.3 12012 -17849 -17849 10.219 10.186 4.1208 4.8493e+05 2024-05-09 22:31:51,232 INFO [main.py:798]
{rank 0/64} MD step = 384200 step time: 00:00:00.404384 Performance: 35.280 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:31:58,159 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 109.53 -5767.6 12005 -17772 -17772 10.222 10.188 4.1234 4.851e+05 2024-05-09 22:32:37,017 INFO [main.py:798]
{rank 0/64} MD step = 384300 step time: 00:00:00.360569 Performance: 35.281 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:32:43,841 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 110.67 -5597.5 12130 -17727 -17727 10.224 10.189 4.1229 4.8524e+05 2024-05-09 22:33:20,750 INFO [main.py:798]
{rank 0/64} MD step = 384400 step time: 00:00:00.369656 Performance: 35.282 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:33:27,126 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 111.36 -5470.7 12205 -17675 -17675 10.228 10.192 4.1239 4.8538e+05 2024-05-09 22:34:03,447 INFO [main.py:798]
{rank 0/64} MD step = 384500 step time: 00:00:00.382741 Performance: 35.283 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:34:12,610 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 109.92 -5740.2 12048 -17788 -17788 10.23 10.193 4.1245 4.8551e+05 2024-05-09 22:34:48,981 INFO [main.py:798]
{rank 0/64} MD step = 384600 step time: 00:00:00.363054 Performance: 35.284 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:34:56,312 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 110.2 -5555.2 12078 -17633 -17633 10.234 10.196 4.1264 4.8564e+05 2024-05-09 22:35:33,681 INFO [main.py:798]
{rank 0/64} MD step = 384700 step time: 00:00:00.387138 Performance: 35.284 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:35:41,665 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 109.04 -5834.9 11951 -17786 -17786 10.235 10.199 4.1282 4.8575e+05 2024-05-09 22:36:21,122 INFO [main.py:798]
{rank 0/64} MD step = 384800 step time: 00:00:00.348352 Performance: 35.285 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:36:32,472 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 110.53 -5821.9 12115 -17936 -17936 10.238 10.202 4.1294 4.8588e+05 2024-05-09 22:37:11,889 INFO [main.py:798]
{rank 0/64} MD step = 384900 step time: 00:00:00.360440 Performance: 35.284 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:37:16,904 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 109.66 -5964.4 12019 -17983 -17983 10.24 10.204 4.1319 4.8599e+05 2024-05-09 22:37:54,892 INFO [main.py:798]
{rank 0/64} MD step = 385000 step time: 00:00:00.382096 Performance: 35.285 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:38:01,638 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 110.46 -5759.7 12106 -17866 -17866 10.244 10.206 4.133 4.8609e+05 2024-05-09 22:38:38,163 INFO [main.py:798]
{rank 0/64} MD step = 385100 step time: 00:00:00.381245 Performance: 35.287 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:38:45,982 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 109.27 -5811 11976 -17787 -17787 10.246 10.209 4.1328 4.8623e+05 2024-05-09 22:39:24,433 INFO [main.py:798]
{rank 0/64} MD step = 385200 step time: 00:00:00.355095 Performance: 35.287 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:39:31,888 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 110.31 -5741.7 12090 -17832 -17832 10.25 10.21 4.1324 4.864e+05 2024-05-09 22:40:10,684 INFO [main.py:798]
{rank 0/64} MD step = 385300 step time: 00:00:00.378500 Performance: 35.288 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:40:17,125 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 108.9 -5941 11936 -17877 -17877 10.255 10.213 4.131 4.8653e+05 2024-05-09 22:40:54,802 INFO [main.py:798]
{rank 0/64} MD step = 385400 step time: 00:00:00.380079 Performance: 35.288 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:41:02,307 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 109.96 -5973.4 12052 -18025 -18025 10.259 10.215 4.1329 4.8662e+05 2024-05-09 22:41:40,087 INFO [main.py:798]
{rank 0/64} MD step = 385500 step time: 00:00:00.416407 Performance: 35.289 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:41:47,150 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 109.66 -5971.4 12018 -17990 -17990 10.261 10.219 4.1331 4.8678e+05 2024-05-09 22:42:24,410 INFO [main.py:798]
{rank 0/64} MD step = 385600 step time: 00:00:00.367539 Performance: 35.290 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:42:32,442 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385600 77120 110.3 -5760.2 12089 -17849 -17849 10.263 10.223 4.1336 4.8691e+05 2024-05-09 22:43:08,955 INFO [main.py:798]
{rank 0/64} MD step = 385700 step time: 00:00:00.375255 Performance: 35.291 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:43:15,555 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 385700 77140 109.93 -5723 12048 -17771 -17771 10.265 10.226 4.1348 4.8706e+05 2024-05-09 22:43:54,101 INFO [main.py:798]
{rank 0/64} MD step = 385800 step time: 00:00:00.403732 Performance: 35.292 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:44:03,855 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 109.24 -5669.4 11972 -17642 -17642 10.269 10.231 4.1353 4.8721e+05 2024-05-09 22:44:41,163 INFO [main.py:798]
{rank 0/64} MD step = 385900 step time: 00:00:00.376943 Performance: 35.292 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:44:47,043 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 112.18 -5544.6 12295 -17839 -17839 10.273 10.232 4.1367 4.8733e+05 2024-05-09 22:45:23,527 INFO [main.py:798]
{rank 0/64} MD step = 386000 step time: 00:00:00.371563 Performance: 35.293 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:45:30,883 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 109.88 -5725.2 12043 -17768 -17768 10.275 10.235 4.1396 4.8743e+05 2024-05-09 22:46:06,804 INFO [main.py:798]
{rank 0/64} MD step = 386100 step time: 00:00:00.375907 Performance: 35.294 ns/day 0.680 hours/ns 2.042 steps/s 2024-05-09 22:46:16,009 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 109.54 -5808.2 12005 -17814 -17814 10.278 10.237 4.1399 4.8757e+05 2024-05-09 22:46:53,485 INFO [main.py:798]
{rank 0/64} MD step = 386200 step time: 00:00:00.396183 Performance: 35.295 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:47:01,113 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386200 77240 109.45 -5763.5 11996 -17760 -17760 10.28 10.239 4.1407 4.8769e+05 2024-05-09 22:47:38,531 INFO [main.py:798]
{rank 0/64} MD step = 386300 step time: 00:00:00.388985 Performance: 35.295 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:47:45,270 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 109.9 -5898.2 12045 -17943 -17943 10.284 10.24 4.1401 4.8778e+05 2024-05-09 22:48:26,871 INFO [main.py:798]
{rank 0/64} MD step = 386400 step time: 00:00:00.410273 Performance: 35.295 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:48:34,348 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 108.95 -5948.8 11941 -17890 -17890 10.288 10.243 4.1404 4.879e+05 2024-05-09 22:49:10,863 INFO [main.py:798]
{rank 0/64} MD step = 386500 step time: 00:00:00.366758 Performance: 35.296 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:49:18,301 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 110.72 -5536.4 12135 -17672 -17672 10.29 10.246 4.1419 4.8806e+05 2024-05-09 22:49:55,092 INFO [main.py:798]
{rank 0/64} MD step = 386600 step time: 00:00:00.398051 Performance: 35.297 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:50:06,502 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 109.09 -5758.2 11956 -17715 -17715 10.291 10.249 4.1414 4.8815e+05 2024-05-09 22:50:41,099 INFO [main.py:798]
{rank 0/64} MD step = 386700 step time: 00:00:00.370675 Performance: 35.298 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:50:47,298 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386700 77340 109.58 -5814.1 12010 -17825 -17825 10.295 10.25 4.1426 4.8825e+05 2024-05-09 22:51:27,800 INFO [main.py:798]
{rank 0/64} MD step = 386800 step time: 00:00:00.406133 Performance: 35.298 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:51:36,758 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 109.67 -5706.7 12020 -17727 -17727 10.298 10.252 4.1432 4.8842e+05 2024-05-09 22:52:14,040 INFO [main.py:798]
{rank 0/64} MD step = 386900 step time: 00:00:00.389561 Performance: 35.299 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:52:21,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 386900 77380 109.8 -5653.8 12034 -17688 -17688 10.302 10.256 4.1455 4.8853e+05 2024-05-09 22:52:59,078 INFO [main.py:798]
{rank 0/64} MD step = 387000 step time: 00:00:00.377012 Performance: 35.299 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:53:03,723 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 109.76 -5760.2 12030 -17790 -17790 10.306 10.259 4.1457 4.8867e+05 2024-05-09 22:53:42,381 INFO [main.py:798]
{rank 0/64} MD step = 387100 step time: 00:00:00.368403 Performance: 35.301 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:53:51,497 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 110.53 -5709.1 12114 -17823 -17823 10.309 10.264 4.1476 4.8879e+05 2024-05-09 22:54:30,128 INFO [main.py:798]
{rank 0/64} MD step = 387200 step time: 00:00:00.409974 Performance: 35.301 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:54:37,361 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 111.3 -5501.5 12199 -17700 -17700 10.313 10.266 4.1493 4.8891e+05 2024-05-09 22:55:14,879 INFO [main.py:798]
{rank 0/64} MD step = 387300 step time: 00:00:00.377754 Performance: 35.302 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:55:20,756 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 108.9 -5816.5 11935 -17752 -17752 10.316 10.268 4.1504 4.8905e+05 2024-05-09 22:55:57,908 INFO [main.py:798]
{rank 0/64} MD step = 387400 step time: 00:00:00.370184 Performance: 35.303 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:56:04,879 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387400 77480 110.05 -5696.6 12062 -17759 -17759 10.318 10.272 4.1501 4.8916e+05 2024-05-09 22:56:41,021 INFO [main.py:798]
{rank 0/64} MD step = 387500 step time: 00:00:00.405234 Performance: 35.304 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:56:51,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387500 77500 110.59 -5720.1 12121 -17841 -17841 10.32 10.274 4.1525 4.893e+05 2024-05-09 22:57:27,909 INFO [main.py:798]
{rank 0/64} MD step = 387600 step time: 00:00:00.371231 Performance: 35.304 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:57:34,906 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 108.95 -5503.8 11941 -17445 -17445 10.323 10.277 4.1518 4.8949e+05 2024-05-09 22:58:16,242 INFO [main.py:798]
{rank 0/64} MD step = 387700 step time: 00:00:00.423862 Performance: 35.304 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:58:25,704 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 110.75 -5513.8 12138 -17652 -17652 10.326 10.281 4.1531 4.896e+05 2024-05-09 22:59:03,089 INFO [main.py:798]
{rank 0/64} MD step = 387800 step time: 00:00:00.392662 Performance: 35.305 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:59:12,249 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 111.15 -5301.9 12182 -17484 -17484 10.329 10.284 4.1545 4.8969e+05 2024-05-09 22:59:48,017 INFO [main.py:798]
{rank 0/64} MD step = 387900 step time: 00:00:00.403243 Performance: 35.305 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 22:59:55,371 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 387900 77580 110.16 -5551 12073 -17624 -17624 10.332 10.286 4.1562 4.8983e+05 2024-05-09 23:00:32,836 INFO [main.py:798]
{rank 0/64} MD step = 388000 step time: 00:00:00.377117 Performance: 35.306 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:00:39,361 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 107.95 -5866.7 11832 -17698 -17698 10.336 10.288 4.1579 4.8997e+05 2024-05-09 23:01:16,891 INFO [main.py:798]
{rank 0/64} MD step = 388100 step time: 00:00:00.364592 Performance: 35.307 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:01:25,309 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 110.99 -5465.1 12165 -17630 -17630 10.34 10.29 4.1598 4.901e+05 2024-05-09 23:02:02,404 INFO [main.py:798]
{rank 0/64} MD step = 388200 step time: 00:00:00.397501 Performance: 35.308 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:02:07,618 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 111.15 -5351.1 12183 -17534 -17534 10.344 10.293 4.1635 4.9021e+05 2024-05-09 23:02:47,047 INFO [main.py:798]
{rank 0/64} MD step = 388300 step time: 00:00:00.340099 Performance: 35.308 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:02:54,983 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 108.9 -5338.8 11936 -17275 -17275 10.347 10.294 4.1648 4.9036e+05 2024-05-09 23:03:35,599 INFO [main.py:798]
{rank 0/64} MD step = 388400 step time: 00:00:00.366344 Performance: 35.309 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:03:42,697 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 109.54 -5767.8 12006 -17774 -17774 10.351 10.298 4.1647 4.9045e+05 2024-05-09 23:04:20,125 INFO [main.py:798]
{rank 0/64} MD step = 388500 step time: 00:00:00.347290 Performance: 35.309 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:04:28,710 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 111.07 -5385.4 12173 -17558 -17558 10.354 10.301 4.1655 4.9064e+05 2024-05-09 23:05:06,921 INFO [main.py:798]
{rank 0/64} MD step = 388600 step time: 00:00:00.352903 Performance: 35.310 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:05:16,774 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 111.64 -5056.8 12236 -17292 -17292 10.356 10.303 4.1661 4.9075e+05 2024-05-09 23:05:57,722 INFO [main.py:798]
{rank 0/64} MD step = 388700 step time: 00:00:00.413794 Performance: 35.309 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:06:04,843 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 111.95 -5279.6 12270 -17550 -17550 10.36 10.305 4.1688 4.909e+05 2024-05-09 23:06:40,530 INFO [main.py:798]
{rank 0/64} MD step = 388800 step time: 00:00:00.320439 Performance: 35.311 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:06:55,268 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 110.5 -5316.1 12111 -17427 -17427 10.363 10.307 4.1695 4.9104e+05 2024-05-09 23:07:32,965 INFO [main.py:798]
{rank 0/64} MD step = 388900 step time: 00:00:00.338877 Performance: 35.310 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:07:39,886 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 109.15 -5545.2 11964 -17509 -17509 10.366 10.31 4.1703 4.9115e+05 2024-05-09 23:08:16,462 INFO [main.py:798]
{rank 0/64} MD step = 389000 step time: 00:00:00.393469 Performance: 35.311 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:08:24,459 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 109.77 -5342.6 12031 -17374 -17374 10.367 10.312 4.1724 4.913e+05 2024-05-09 23:09:02,136 INFO [main.py:798]
{rank 0/64} MD step = 389100 step time: 00:00:00.397182 Performance: 35.312 ns/day 0.680 hours/ns 2.043 steps/s 2024-05-09 23:09:10,332 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 109.71 -5512.5 12025 -17537 -17537 10.368 10.313 4.1733 4.9143e+05 2024-05-09 23:09:45,560 INFO [main.py:798]
{rank 0/64} MD step = 389200 step time: 00:00:00.389506 Performance: 35.313 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:09:51,945 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 389200 77840 111.54 -5448 12225 -17673 -17673 10.369 10.315 4.1757 4.9154e+05 2024-05-09 23:10:31,941 INFO [main.py:798]
{rank 0/64} MD step = 389300 step time: 00:00:00.403797 Performance: 35.313 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:10:39,426 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 112.24 -5154.5 12301 -17456 -17456 10.373 10.317 4.1792 4.9173e+05 2024-05-09 23:11:17,175 INFO [main.py:798]
{rank 0/64} MD step = 389400 step time: 00:00:00.374979 Performance: 35.314 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:11:25,350 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 110.41 -5219.9 12101 -17321 -17321 10.377 10.319 4.1813 4.9183e+05 2024-05-09 23:12:00,725 INFO [main.py:798]
{rank 0/64} MD step = 389500 step time: 00:00:00.389015 Performance: 35.315 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:12:06,110 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 110.58 -5136.6 12120 -17256 -17256 10.379 10.32 4.1814 4.9196e+05 2024-05-09 23:12:45,243 INFO [main.py:798]
{rank 0/64} MD step = 389600 step time: 00:00:00.372986 Performance: 35.316 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:12:55,543 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 112.74 -5110.1 12356 -17466 -17466 10.385 10.322 4.1817 4.9212e+05 2024-05-09 23:13:32,469 INFO [main.py:798]
{rank 0/64} MD step = 389700 step time: 00:00:00.372013 Performance: 35.316 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:13:41,240 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 111.47 -5293.2 12217 -17510 -17510 10.391 10.325 4.1819 4.9221e+05 2024-05-09 23:14:20,217 INFO [main.py:798]
{rank 0/64} MD step = 389800 step time: 00:00:00.404058 Performance: 35.316 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:14:26,138 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 110.4 -5347.3 12100 -17448 -17448 10.392 10.326 4.1825 4.9237e+05 2024-05-09 23:15:04,426 INFO [main.py:798]
{rank 0/64} MD step = 389900 step time: 00:00:00.356745 Performance: 35.317 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:15:11,919 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 110.61 -5441.9 12123 -17565 -17565 10.395 10.329 4.1842 4.9241e+05 2024-05-09 23:15:49,204 INFO [main.py:798]
{rank 0/64} MD step = 390000 step time: 00:00:00.374033 Performance: 35.318 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:15:58,464 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 110.82 -5290.2 12146 -17437 -17437 10.397 10.331 4.186 4.9262e+05 2024-05-09 23:16:37,997 INFO [main.py:798]
{rank 0/64} MD step = 390100 step time: 00:00:00.371897 Performance: 35.318 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:16:44,762 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390100 78020 109.32 -5434.5 11982 -17416 -17416 10.403 10.334 4.187 4.9275e+05 2024-05-09 23:17:20,890 INFO [main.py:798]
{rank 0/64} MD step = 390200 step time: 00:00:00.378098 Performance: 35.319 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:17:26,884 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 108.73 -5342.3 11917 -17260 -17260 10.408 10.336 4.1861 4.9288e+05 2024-05-09 23:18:03,459 INFO [main.py:798]
{rank 0/64} MD step = 390300 step time: 00:00:00.371463 Performance: 35.320 ns/day 0.680 hours/ns 2.044 steps/s 2024-05-09 23:18:12,283 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 110.04 -5210.3 12060 -17271 -17271 10.409 10.338 4.1882 4.9298e+05 2024-05-09 23:18:49,603 INFO [main.py:798]
{rank 0/64} MD step = 390400 step time: 00:00:00.406911 Performance: 35.321 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:18:55,445 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 110.6 -5255.5 12122 -17378 -17378 10.414 10.34 4.1893 4.931e+05 2024-05-09 23:19:34,814 INFO [main.py:798]
{rank 0/64} MD step = 390500 step time: 00:00:00.382097 Performance: 35.321 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:19:43,016 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 111.57 -5201.3 12228 -17429 -17429 10.414 10.342 4.1902 4.9322e+05 2024-05-09 23:20:21,519 INFO [main.py:798]
{rank 0/64} MD step = 390600 step time: 00:00:00.359636 Performance: 35.322 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:20:29,896 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 110.36 -5423 12095 -17518 -17518 10.417 10.346 4.1925 4.9338e+05 2024-05-09 23:21:06,487 INFO [main.py:798]
{rank 0/64} MD step = 390700 step time: 00:00:00.352095 Performance: 35.322 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:21:13,870 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 109.32 -5535.9 11982 -17517 -17517 10.419 10.348 4.1932 4.9351e+05 2024-05-09 23:21:51,263 INFO [main.py:798]
{rank 0/64} MD step = 390800 step time: 00:00:00.370482 Performance: 35.323 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:21:56,031 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 110.15 -5459.1 12072 -17531 -17531 10.424 10.349 4.1943 4.9364e+05 2024-05-09 23:22:35,913 INFO [main.py:798]
{rank 0/64} MD step = 390900 step time: 00:00:00.358347 Performance: 35.324 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:22:49,542 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 390900 78180 111.08 -5290.4 12175 -17465 -17465 10.428 10.35 4.1961 4.9379e+05 2024-05-09 23:23:23,342 INFO [main.py:798]
{rank 0/64} MD step = 391000 step time: 00:00:00.364209 Performance: 35.324 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:23:41,303 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 110.06 -5117.1 12062 -17179 -17179 10.431 10.352 4.1962 4.9391e+05 2024-05-09 23:24:19,484 INFO [main.py:798]
{rank 0/64} MD step = 391100 step time: 00:00:00.403794 Performance: 35.323 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:24:26,568 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 110.64 -5166.4 12126 -17293 -17293 10.433 10.355 4.1964 4.94e+05 2024-05-09 23:25:06,149 INFO [main.py:798]
{rank 0/64} MD step = 391200 step time: 00:00:00.366006 Performance: 35.323 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:25:12,659 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 109.86 -5366.4 12041 -17407 -17407 10.436 10.356 4.1988 4.9412e+05 2024-05-09 23:25:49,741 INFO [main.py:798]
{rank 0/64} MD step = 391300 step time: 00:00:00.374583 Performance: 35.324 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:25:56,269 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 110.08 -5179.9 12065 -17245 -17245 10.443 10.356 4.1994 4.943e+05 2024-05-09 23:26:34,981 INFO [main.py:798]
{rank 0/64} MD step = 391400 step time: 00:00:00.394723 Performance: 35.325 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:26:44,797 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 110.57 -5105.1 12118 -17224 -17224 10.445 10.36 4.2012 4.9441e+05 2024-05-09 23:27:22,948 INFO [main.py:798]
{rank 0/64} MD step = 391500 step time: 00:00:00.364607 Performance: 35.325 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:27:31,540 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 109.38 -5322 11988 -17310 -17310 10.448 10.361 4.2027 4.945e+05 2024-05-09 23:28:10,963 INFO [main.py:798]
{rank 0/64} MD step = 391600 step time: 00:00:00.375566 Performance: 35.325 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:28:19,430 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 110.02 -5596.8 12058 -17655 -17655 10.452 10.362 4.2039 4.9463e+05 2024-05-09 23:28:57,273 INFO [main.py:798]
{rank 0/64} MD step = 391700 step time: 00:00:00.357723 Performance: 35.326 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:29:02,790 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 110.08 -5386 12065 -17451 -17451 10.456 10.363 4.2041 4.9477e+05 2024-05-09 23:29:44,347 INFO [main.py:798]
{rank 0/64} MD step = 391800 step time: 00:00:00.337203 Performance: 35.326 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:30:02,630 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 108.53 -5467.5 11895 -17362 -17362 10.459 10.364 4.2038 4.9497e+05 2024-05-09 23:30:37,924 INFO [main.py:798]
{rank 0/64} MD step = 391900 step time: 00:00:00.382700 Performance: 35.325 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:30:45,453 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 109.22 -5439.7 11970 -17410 -17410 10.461 10.366 4.2051 4.9508e+05 2024-05-09 23:31:22,848 INFO [main.py:798]
{rank 0/64} MD step = 392000 step time: 00:00:00.401653 Performance: 35.326 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:31:28,539 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 110 -5640.2 12056 -17696 -17696 10.465 10.367 4.2039 4.9518e+05 2024-05-09 23:32:06,248 INFO [main.py:798]
{rank 0/64} MD step = 392100 step time: 00:00:00.413622 Performance: 35.327 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:32:13,172 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 111.02 -5419.6 12168 -17588 -17588 10.467 10.369 4.2066 4.953e+05 2024-05-09 23:32:56,576 INFO [main.py:798]
{rank 0/64} MD step = 392200 step time: 00:00:00.404497 Performance: 35.327 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:33:05,092 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 110.53 -5438.9 12114 -17553 -17553 10.471 10.371 4.2084 4.9542e+05 2024-05-09 23:33:42,142 INFO [main.py:798]
{rank 0/64} MD step = 392300 step time: 00:00:00.388760 Performance: 35.327 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:33:47,740 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 112 -5251.6 12275 -17527 -17527 10.472 10.373 4.2079 4.9552e+05 2024-05-09 23:34:26,510 INFO [main.py:798]
{rank 0/64} MD step = 392400 step time: 00:00:00.372487 Performance: 35.328 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:34:36,179 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 108.92 -5623.3 11938 -17561 -17561 10.475 10.375 4.2079 4.9564e+05 2024-05-09 23:35:13,718 INFO [main.py:798]
{rank 0/64} MD step = 392500 step time: 00:00:00.362040 Performance: 35.328 ns/day 0.679 hours/ns 2.044 steps/s 2024-05-09 23:35:20,715 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 109.89 -5458.4 12044 -17502 -17502 10.479 10.377 4.2089 4.9575e+05 2024-05-09 23:35:58,254 INFO [main.py:798]
{rank 0/64} MD step = 392600 step time: 00:00:00.385918 Performance: 35.329 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:36:04,033 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 107.86 -5708.1 11822 -17530 -17530 10.482 10.379 4.2102 4.9585e+05 2024-05-09 23:36:41,273 INFO [main.py:798]
{rank 0/64} MD step = 392700 step time: 00:00:00.403772 Performance: 35.330 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:36:55,420 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 107.76 -5884.6 11811 -17695 -17695 10.487 10.38 4.2124 4.9594e+05 2024-05-09 23:37:33,425 INFO [main.py:798]
{rank 0/64} MD step = 392800 step time: 00:00:00.406775 Performance: 35.330 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:37:44,339 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 110.37 -5469.7 12097 -17566 -17566 10.491 10.381 4.2126 4.961e+05 2024-05-09 23:38:21,138 INFO [main.py:798]
{rank 0/64} MD step = 392900 step time: 00:00:00.380016 Performance: 35.330 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:38:28,598 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 110.27 -5881 12086 -17967 -17967 10.495 10.383 4.2136 4.9624e+05 2024-05-09 23:39:06,305 INFO [main.py:798]
{rank 0/64} MD step = 393000 step time: 00:00:00.396121 Performance: 35.331 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:39:13,306 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 110.84 -5594.8 12148 -17743 -17743 10.498 10.386 4.2147 4.9636e+05 2024-05-09 23:39:51,559 INFO [main.py:798]
{rank 0/64} MD step = 393100 step time: 00:00:00.378338 Performance: 35.331 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:39:58,958 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 109.46 -5683.9 11997 -17681 -17681 10.502 10.388 4.2143 4.9648e+05 2024-05-09 23:40:36,159 INFO [main.py:798]
{rank 0/64} MD step = 393200 step time: 00:00:00.355010 Performance: 35.332 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:40:43,717 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 108.65 -5823.3 11908 -17731 -17731 10.504 10.387 4.2161 4.9658e+05 2024-05-09 23:41:22,064 INFO [main.py:798]
{rank 0/64} MD step = 393300 step time: 00:00:00.389202 Performance: 35.333 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:41:28,527 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 108.71 -5771.1 11915 -17686 -17686 10.507 10.392 4.2179 4.9671e+05 2024-05-09 23:42:08,163 INFO [main.py:798]
{rank 0/64} MD step = 393400 step time: 00:00:00.352037 Performance: 35.333 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:42:16,364 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 111.4 -5572 12209 -17781 -17781 10.512 10.393 4.2202 4.968e+05 2024-05-09 23:42:53,423 INFO [main.py:798]
{rank 0/64} MD step = 393500 step time: 00:00:00.367400 Performance: 35.334 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:43:00,748 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 108.42 -5800 11883 -17683 -17683 10.515 10.394 4.2216 4.9695e+05 2024-05-09 23:43:38,277 INFO [main.py:798]
{rank 0/64} MD step = 393600 step time: 00:00:00.344846 Performance: 35.335 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:43:43,432 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 109.93 -5709.5 12048 -17758 -17758 10.517 10.394 4.2218 4.9706e+05 2024-05-09 23:44:22,125 INFO [main.py:798]
{rank 0/64} MD step = 393700 step time: 00:00:00.392564 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:44:29,092 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 110.11 -5572.8 12068 -17641 -17641 10.521 10.396 4.2216 4.9724e+05 2024-05-09 23:45:06,131 INFO [main.py:798]
{rank 0/64} MD step = 393800 step time: 00:00:00.373062 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:45:13,472 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 110.94 -5642.4 12159 -17801 -17801 10.522 10.398 4.2222 4.9733e+05 2024-05-09 23:46:01,522 INFO [main.py:798]
{rank 0/64} MD step = 393900 step time: 00:00:00.342884 Performance: 35.335 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:46:10,899 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 393900 78780 110.57 -5406.6 12118 -17525 -17525 10.526 10.401 4.2229 4.9748e+05 2024-05-09 23:46:48,077 INFO [main.py:798]
{rank 0/64} MD step = 394000 step time: 00:00:00.375876 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:46:58,199 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 109.18 -5626.9 11966 -17593 -17593 10.528 10.401 4.2237 4.9761e+05 2024-05-09 23:47:37,857 INFO [main.py:798]
{rank 0/64} MD step = 394100 step time: 00:00:00.396339 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:47:48,290 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 112.07 -5348.1 12283 -17631 -17631 10.532 10.401 4.2251 4.9775e+05 2024-05-09 23:48:25,513 INFO [main.py:798]
{rank 0/64} MD step = 394200 step time: 00:00:00.372255 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:48:32,608 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 110.04 -5394.3 12060 -17455 -17455 10.535 10.403 4.2264 4.9789e+05 2024-05-09 23:49:12,528 INFO [main.py:798]
{rank 0/64} MD step = 394300 step time: 00:00:00.441480 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:49:21,785 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 109.19 -5910.8 11967 -17878 -17878 10.538 10.406 4.2266 4.9796e+05 2024-05-09 23:49:59,931 INFO [main.py:798]
{rank 0/64} MD step = 394400 step time: 00:00:00.384041 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:50:06,801 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 394400 78880 109.17 -5885.3 11965 -17851 -17851 10.541 10.409 4.2275 4.9812e+05 2024-05-09 23:50:45,172 INFO [main.py:798]
{rank 0/64} MD step = 394500 step time: 00:00:00.398712 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:51:11,332 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 109.68 -5782.6 12021 -17803 -17803 10.545 10.41 4.2276 4.9823e+05 2024-05-09 23:51:47,532 INFO [main.py:798]
{rank 0/64} MD step = 394600 step time: 00:00:00.389528 Performance: 35.335 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:51:54,216 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 109 -5808.1 11947 -17755 -17755 10.548 10.413 4.2295 4.9834e+05 2024-05-09 23:52:31,027 INFO [main.py:798]
{rank 0/64} MD step = 394700 step time: 00:00:00.372636 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:52:39,735 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 108.26 -5706.2 11865 -17571 -17571 10.553 10.414 4.2287 4.9847e+05 2024-05-09 23:53:16,355 INFO [main.py:798]
{rank 0/64} MD step = 394800 step time: 00:00:00.393699 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:53:30,614 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 110.43 -5374.8 12103 -17478 -17478 10.557 10.417 4.2313 4.9863e+05 2024-05-09 23:54:09,202 INFO [main.py:798]
{rank 0/64} MD step = 394900 step time: 00:00:00.397535 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:54:18,714 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 109.7 -5730.4 12023 -17754 -17754 10.559 10.418 4.2314 4.9877e+05 2024-05-09 23:54:55,397 INFO [main.py:798]
{rank 0/64} MD step = 395000 step time: 00:00:00.383294 Performance: 35.336 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:55:02,391 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 110.87 -5413.8 12151 -17565 -17565 10.563 10.42 4.232 4.9889e+05 2024-05-09 23:55:39,360 INFO [main.py:798]
{rank 0/64} MD step = 395100 step time: 00:00:00.410004 Performance: 35.337 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:55:46,878 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 110.08 -5605.3 12065 -17671 -17671 10.566 10.422 4.2321 4.99e+05 2024-05-09 23:56:23,756 INFO [main.py:798]
{rank 0/64} MD step = 395200 step time: 00:00:00.386109 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:56:32,848 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 109.5 -5764 12001 -17765 -17765 10.569 10.424 4.2324 4.9911e+05 2024-05-09 23:57:10,462 INFO [main.py:798]
{rank 0/64} MD step = 395300 step time: 00:00:00.385327 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:57:16,991 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 108.81 -5865.7 11926 -17792 -17792 10.573 10.426 4.2328 4.9921e+05 2024-05-09 23:57:58,802 INFO [main.py:798]
{rank 0/64} MD step = 395400 step time: 00:00:00.391810 Performance: 35.338 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:58:05,976 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 110.25 -5776 12083 -17859 -17859 10.576 10.426 4.2351 4.9929e+05 2024-05-09 23:58:43,686 INFO [main.py:798]
{rank 0/64} MD step = 395500 step time: 00:00:00.383544 Performance: 35.339 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:58:51,447 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 110.42 -5709.9 12102 -17812 -17812 10.581 10.429 4.2374 4.9943e+05 2024-05-09 23:59:28,531 INFO [main.py:798]
{rank 0/64} MD step = 395600 step time: 00:00:00.358398 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-09 23:59:36,832 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 109.34 -5713.4 11984 -17697 -17697 10.584 10.431 4.2395 4.9959e+05 2024-05-10 00:00:13,998 INFO [main.py:798]
{rank 0/64} MD step = 395700 step time: 00:00:00.379198 Performance: 35.340 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:00:23,406 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 110.01 -5931.4 12057 -17988 -17988 10.587 10.433 4.242 4.9971e+05 2024-05-10 00:01:00,718 INFO [main.py:798]
{rank 0/64} MD step = 395800 step time: 00:00:00.373293 Performance: 35.341 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:01:05,740 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 110.46 -5764.7 12107 -17872 -17872 10.593 10.434 4.2423 4.9989e+05 2024-05-10 00:01:46,206 INFO [main.py:798]
{rank 0/64} MD step = 395900 step time: 00:00:00.395559 Performance: 35.341 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:01:52,946 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 109.91 -5759.9 12046 -17806 -17806 10.594 10.438 4.2393 4.9998e+05 2024-05-10 00:02:30,000 INFO [main.py:798]
{rank 0/64} MD step = 396000 step time: 00:00:00.364631 Performance: 35.342 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:02:41,406 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396000 79200 109.45 -5682.6 11996 -17679 -17679 10.597 10.439 4.2393 5.001e+05 2024-05-10 00:03:18,641 INFO [main.py:798]
{rank 0/64} MD step = 396100 step time: 00:00:00.379683 Performance: 35.342 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:03:25,564 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 110.65 -5741.9 12128 -17870 -17870 10.601 10.44 4.2395 5.0021e+05 2024-05-10 00:04:05,805 INFO [main.py:798]
{rank 0/64} MD step = 396200 step time: 00:00:00.357833 Performance: 35.343 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:04:12,229 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 110.88 -5756 12153 -17909 -17909 10.604 10.443 4.2416 5.0031e+05 2024-05-10 00:04:49,025 INFO [main.py:798]
{rank 0/64} MD step = 396300 step time: 00:00:00.352351 Performance: 35.344 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:04:57,997 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396300 79260 111.82 -5532.2 12255 -17788 -17788 10.608 10.447 4.2434 5.0045e+05 2024-05-10 00:05:35,234 INFO [main.py:798]
{rank 0/64} MD step = 396400 step time: 00:00:00.322402 Performance: 35.344 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:05:46,494 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 108.84 -6043.1 11929 -17972 -17972 10.611 10.449 4.244 5.006e+05 2024-05-10 00:06:27,409 INFO [main.py:798]
{rank 0/64} MD step = 396500 step time: 00:00:00.377109 Performance: 35.344 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:06:35,178 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 109.37 -5971.9 11987 -17959 -17959 10.614 10.451 4.2446 5.0076e+05 2024-05-10 00:07:12,564 INFO [main.py:798]
{rank 0/64} MD step = 396600 step time: 00:00:00.353640 Performance: 35.344 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:07:19,180 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 110.31 -5939.6 12090 -18030 -18030 10.618 10.451 4.2438 5.0088e+05 2024-05-10 00:07:58,486 INFO [main.py:798]
{rank 0/64} MD step = 396700 step time: 00:00:00.377646 Performance: 35.345 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:08:03,841 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 109.71 -5958.5 12024 -17983 -17983 10.624 10.452 4.2446 5.0101e+05 2024-05-10 00:08:43,659 INFO [main.py:798]
{rank 0/64} MD step = 396800 step time: 00:00:00.358005 Performance: 35.345 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:08:51,209 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 108.9 -5998.6 11936 -17934 -17934 10.625 10.455 4.2463 5.0112e+05 2024-05-10 00:09:28,645 INFO [main.py:798]
{rank 0/64} MD step = 396900 step time: 00:00:00.353533 Performance: 35.346 ns/day 0.679 hours/ns 2.045 steps/s 2024-05-10 00:09:36,547 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 396900 79380 110.76 -6015.3 12139 -18154 -18154 10.628 10.457 4.2475 5.0124e+05 2024-05-10 00:10:15,548 INFO [main.py:798]
{rank 0/64} MD step = 397000 step time: 00:00:00.367039 Performance: 35.347 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:10:27,966 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 110.29 -5948.2 12088 -18036 -18036 10.633 10.461 4.2472 5.0138e+05 2024-05-10 00:11:04,007 INFO [main.py:798]
{rank 0/64} MD step = 397100 step time: 00:00:00.352937 Performance: 35.347 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:11:11,430 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 109.32 -6073.2 11981 -18055 -18055 10.635 10.462 4.2472 5.0154e+05 2024-05-10 00:11:48,505 INFO [main.py:798]
{rank 0/64} MD step = 397200 step time: 00:00:00.358750 Performance: 35.347 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:12:01,895 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 109.99 -5999.3 12055 -18054 -18054 10.64 10.464 4.2478 5.0164e+05 2024-05-10 00:12:41,477 INFO [main.py:798]
{rank 0/64} MD step = 397300 step time: 00:00:00.368961 Performance: 35.347 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:12:48,534 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 107.67 -6054.4 11800 -17855 -17855 10.644 10.467 4.2484 5.0178e+05 2024-05-10 00:13:29,503 INFO [main.py:798]
{rank 0/64} MD step = 397400 step time: 00:00:00.385822 Performance: 35.347 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:13:37,320 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 109.92 -5994 12048 -18042 -18042 10.647 10.469 4.2506 5.0185e+05 2024-05-10 00:14:14,236 INFO [main.py:798]
{rank 0/64} MD step = 397500 step time: 00:00:00.373694 Performance: 35.348 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:14:21,378 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 109.74 -5816.1 12027 -17844 -17844 10.65 10.472 4.2498 5.0201e+05 2024-05-10 00:14:58,211 INFO [main.py:798]
{rank 0/64} MD step = 397600 step time: 00:00:00.390802 Performance: 35.348 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:15:06,262 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 397600 79520 109.99 -5925.3 12055 -17980 -17980 10.654 10.475 4.2524 5.0215e+05 2024-05-10 00:15:42,736 INFO [main.py:798]
{rank 0/64} MD step = 397700 step time: 00:00:00.356168 Performance: 35.349 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:15:50,974 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 110.76 -5805.4 12139 -17945 -17945 10.658 10.476 4.2534 5.0225e+05 2024-05-10 00:16:28,377 INFO [main.py:798]
{rank 0/64} MD step = 397800 step time: 00:00:00.399529 Performance: 35.350 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:16:42,119 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 108.79 -5920.9 11924 -17844 -17844 10.663 10.478 4.2546 5.0235e+05 2024-05-10 00:17:20,530 INFO [main.py:798]
{rank 0/64} MD step = 397900 step time: 00:00:00.406607 Performance: 35.349 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:17:27,803 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 108.87 -5954.9 11933 -17888 -17888 10.668 10.48 4.2571 5.0247e+05 2024-05-10 00:18:04,404 INFO [main.py:798]
{rank 0/64} MD step = 398000 step time: 00:00:00.376351 Performance: 35.350 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:18:12,053 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 398000 79600 109.88 -5868 12043 -17911 -17911 10.672 10.483 4.2573 5.0257e+05 2024-05-10 00:18:49,287 INFO [main.py:798]
{rank 0/64} MD step = 398100 step time: 00:00:00.377589 Performance: 35.351 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:18:56,258 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 110.46 -5727 12106 -17833 -17833 10.674 10.486 4.2586 5.0276e+05 2024-05-10 00:19:33,053 INFO [main.py:798]
{rank 0/64} MD step = 398200 step time: 00:00:00.368447 Performance: 35.352 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:19:38,234 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 109.6 -5747.9 12012 -17760 -17760 10.679 10.487 4.2604 5.029e+05 2024-05-10 00:20:16,147 INFO [main.py:798]
{rank 0/64} MD step = 398300 step time: 00:00:00.387618 Performance: 35.353 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:20:23,381 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 108.62 -5962 11905 -17867 -17867 10.685 10.49 4.2622 5.0306e+05 2024-05-10 00:21:01,563 INFO [main.py:798]
{rank 0/64} MD step = 398400 step time: 00:00:00.353086 Performance: 35.354 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:21:07,705 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 110.01 -5891.8 12057 -17949 -17949 10.686 10.493 4.2647 5.0318e+05 2024-05-10 00:21:46,719 INFO [main.py:798]
{rank 0/64} MD step = 398500 step time: 00:00:00.367422 Performance: 35.354 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:21:57,965 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 108.52 -5817.3 11894 -17711 -17711 10.688 10.496 4.2669 5.0333e+05 2024-05-10 00:22:35,041 INFO [main.py:798]
{rank 0/64} MD step = 398600 step time: 00:00:00.417365 Performance: 35.354 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:22:41,507 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 110.55 -5582.6 12116 -17699 -17699 10.692 10.497 4.2697 5.0344e+05 2024-05-10 00:23:17,392 INFO [main.py:798]
{rank 0/64} MD step = 398700 step time: 00:00:00.341655 Performance: 35.355 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:23:25,108 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 110.11 -5689.2 12068 -17757 -17757 10.694 10.499 4.2701 5.0357e+05 2024-05-10 00:24:04,778 INFO [main.py:798]
{rank 0/64} MD step = 398800 step time: 00:00:00.378370 Performance: 35.356 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:24:13,626 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 110.56 -5545.6 12118 -17664 -17664 10.698 10.499 4.2701 5.0368e+05 2024-05-10 00:24:51,152 INFO [main.py:798]
{rank 0/64} MD step = 398900 step time: 00:00:00.359700 Performance: 35.356 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:24:57,830 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 108.17 -6055.1 11855 -17910 -17910 10.702 10.502 4.2723 5.0377e+05 2024-05-10 00:25:35,598 INFO [main.py:798]
{rank 0/64} MD step = 399000 step time: 00:00:00.383605 Performance: 35.357 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:25:43,187 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 111.97 -5635 12272 -17907 -17907 10.702 10.505 4.2724 5.0389e+05 2024-05-10 00:26:20,711 INFO [main.py:798]
{rank 0/64} MD step = 399100 step time: 00:00:00.360493 Performance: 35.358 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:26:26,600 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 109.87 -5721.4 12042 -17763 -17763 10.706 10.506 4.274 5.0399e+05 2024-05-10 00:27:04,474 INFO [main.py:798]
{rank 0/64} MD step = 399200 step time: 00:00:00.389259 Performance: 35.359 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:27:11,826 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 109.33 -5678.4 11983 -17661 -17661 10.711 10.507 4.2752 5.0419e+05 2024-05-10 00:27:50,012 INFO [main.py:798]
{rank 0/64} MD step = 399300 step time: 00:00:00.357659 Performance: 35.359 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:27:56,411 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 399300 79860 109.6 -5823.7 12012 -17836 -17836 10.713 10.51 4.2775 5.043e+05 2024-05-10 00:28:29,975 INFO [main.py:798]
{rank 0/64} MD step = 399400 step time: 00:00:00.329934 Performance: 35.361 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:28:35,952 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 110.02 -5753.6 12058 -17812 -17812 10.718 10.512 4.279 5.0445e+05 2024-05-10 00:29:12,352 INFO [main.py:798]
{rank 0/64} MD step = 399500 step time: 00:00:00.318298 Performance: 35.362 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:29:20,672 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 109.01 -5886.3 11948 -17834 -17834 10.719 10.515 4.28 5.0457e+05 2024-05-10 00:29:56,149 INFO [main.py:798]
{rank 0/64} MD step = 399600 step time: 00:00:00.368419 Performance: 35.363 ns/day 0.679 hours/ns 2.046 steps/s 2024-05-10 00:30:05,671 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 110.3 -5642.1 12089 -17731 -17731 10.722 10.517 4.2813 5.0472e+05 2024-05-10 00:30:39,263 INFO [main.py:798]
{rank 0/64} MD step = 399700 step time: 00:00:00.326285 Performance: 35.364 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:30:46,832 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 109.36 -5925 11986 -17911 -17911 10.725 10.519 4.2816 5.0483e+05 2024-05-10 00:31:19,599 INFO [main.py:798]
{rank 0/64} MD step = 399800 step time: 00:00:00.332453 Performance: 35.365 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:31:31,652 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 109.84 -5723.4 12038 -17762 -17762 10.728 10.521 4.2843 5.0496e+05 2024-05-10 00:32:08,303 INFO [main.py:798]
{rank 0/64} MD step = 399900 step time: 00:00:00.358559 Performance: 35.366 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:32:18,625 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 109.82 -5608.1 12037 -17645 -17645 10.73 10.522 4.2861 5.0508e+05 2024-05-10 00:32:57,132 INFO [main.py:798]
{rank 0/64} MD step = 400000 step time: 00:00:00.376926 Performance: 35.366 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:33:05,422 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 111.09 -5655.7 12175 -17831 -17831 10.733 10.524 4.2891 5.0521e+05 2024-05-10 00:33:42,977 INFO [main.py:798]
{rank 0/64} MD step = 400100 step time: 00:00:00.373772 Performance: 35.366 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:33:49,564 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 111 -5725.8 12165 -17891 -17891 10.736 10.525 4.2886 5.0532e+05 2024-05-10 00:34:27,200 INFO [main.py:798]
{rank 0/64} MD step = 400200 step time: 00:00:00.351963 Performance: 35.367 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:34:33,090 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 109.45 -5797.7 11995 -17793 -17793 10.736 10.526 4.2885 5.0545e+05 2024-05-10 00:35:10,732 INFO [main.py:798]
{rank 0/64} MD step = 400300 step time: 00:00:00.358741 Performance: 35.368 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:35:17,571 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 108.71 -5909.6 11915 -17825 -17825 10.74 10.531 4.29 5.0558e+05 2024-05-10 00:35:56,095 INFO [main.py:798]
{rank 0/64} MD step = 400400 step time: 00:00:00.352706 Performance: 35.369 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:36:02,408 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 110.44 -5636.7 12104 -17741 -17741 10.745 10.533 4.2908 5.0567e+05 2024-05-10 00:36:42,955 INFO [main.py:798]
{rank 0/64} MD step = 400500 step time: 00:00:00.413380 Performance: 35.369 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:36:51,444 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 108.4 -5914.7 11880 -17795 -17795 10.749 10.537 4.2935 5.0579e+05 2024-05-10 00:37:27,871 INFO [main.py:798]
{rank 0/64} MD step = 400600 step time: 00:00:00.319356 Performance: 35.370 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:38:01,153 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 109.71 -5788.5 12024 -17812 -17812 10.753 10.54 4.297 5.0595e+05 2024-05-10 00:38:38,740 INFO [main.py:798]
{rank 0/64} MD step = 400700 step time: 00:00:00.354101 Performance: 35.366 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:38:45,498 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 108.84 -6030 11929 -17959 -17959 10.759 10.542 4.2992 5.0605e+05 2024-05-10 00:39:25,701 INFO [main.py:798]
{rank 0/64} MD step = 400800 step time: 00:00:00.340438 Performance: 35.366 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:39:32,070 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 111.16 -5863.1 12183 -18046 -18046 10.763 10.546 4.3023 5.0619e+05 2024-05-10 00:40:09,869 INFO [main.py:798]
{rank 0/64} MD step = 400900 step time: 00:00:00.381702 Performance: 35.367 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:40:14,883 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 110.45 -5815.2 12105 -17920 -17920 10.766 10.55 4.305 5.0633e+05 2024-05-10 00:40:55,590 INFO [main.py:798]
{rank 0/64} MD step = 401000 step time: 00:00:00.351810 Performance: 35.367 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:41:01,844 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 108.52 -5836.1 11894 -17730 -17730 10.768 10.55 4.3069 5.0649e+05 2024-05-10 00:41:39,270 INFO [main.py:798]
{rank 0/64} MD step = 401100 step time: 00:00:00.353603 Performance: 35.368 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:41:47,872 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401100 80220 110.44 -5810.6 12105 -17915 -17915 10.771 10.553 4.3083 5.0657e+05 2024-05-10 00:42:25,008 INFO [main.py:798]
{rank 0/64} MD step = 401200 step time: 00:00:00.359514 Performance: 35.369 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:42:31,935 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 109.69 -5922.3 12022 -17945 -17945 10.775 10.554 4.3098 5.0668e+05 2024-05-10 00:43:08,937 INFO [main.py:798]
{rank 0/64} MD step = 401300 step time: 00:00:00.357892 Performance: 35.370 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:43:15,903 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 107.68 -5857 11802 -17659 -17659 10.779 10.556 4.312 5.0682e+05 2024-05-10 00:43:54,464 INFO [main.py:798]
{rank 0/64} MD step = 401400 step time: 00:00:00.366052 Performance: 35.370 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:44:01,340 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 109.13 -5678.4 11960 -17639 -17639 10.781 10.559 4.3131 5.0699e+05 2024-05-10 00:44:39,081 INFO [main.py:798]
{rank 0/64} MD step = 401500 step time: 00:00:00.384216 Performance: 35.371 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:44:46,356 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 111.4 -5425.4 12209 -17635 -17635 10.783 10.56 4.3149 5.0715e+05 2024-05-10 00:45:23,556 INFO [main.py:798]
{rank 0/64} MD step = 401600 step time: 00:00:00.372656 Performance: 35.372 ns/day 0.679 hours/ns 2.047 steps/s 2024-05-10 00:45:29,615 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 111.83 -5524.6 12257 -17782 -17782 10.787 10.562 4.3175 5.0723e+05 2024-05-10 00:46:08,621 INFO [main.py:798]
{rank 0/64} MD step = 401700 step time: 00:00:00.368690 Performance: 35.373 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:46:16,289 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 110.67 -5529.7 12130 -17659 -17659 10.79 10.563 4.319 5.0733e+05 2024-05-10 00:46:54,332 INFO [main.py:798]
{rank 0/64} MD step = 401800 step time: 00:00:00.403715 Performance: 35.373 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:47:01,330 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 109.76 -5679.9 12030 -17710 -17710 10.793 10.564 4.3212 5.0746e+05 2024-05-10 00:47:39,422 INFO [main.py:798]
{rank 0/64} MD step = 401900 step time: 00:00:00.381205 Performance: 35.374 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:47:47,380 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 401900 80380 109.93 -5726.2 12049 -17775 -17775 10.798 10.566 4.3255 5.076e+05 2024-05-10 00:48:25,136 INFO [main.py:798]
{rank 0/64} MD step = 402000 step time: 00:00:00.343907 Performance: 35.374 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:48:31,346 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 111.27 -5527.2 12196 -17723 -17723 10.801 10.568 4.3291 5.0771e+05 2024-05-10 00:49:09,147 INFO [main.py:798]
{rank 0/64} MD step = 402100 step time: 00:00:00.400496 Performance: 35.375 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:49:16,332 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 109.91 -5489.1 12046 -17535 -17535 10.803 10.569 4.3308 5.0784e+05 2024-05-10 00:49:53,714 INFO [main.py:798]
{rank 0/64} MD step = 402200 step time: 00:00:00.362741 Performance: 35.376 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:50:02,084 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 109.4 -5870.2 11991 -17861 -17861 10.806 10.57 4.334 5.0793e+05 2024-05-10 00:50:40,352 INFO [main.py:798]
{rank 0/64} MD step = 402300 step time: 00:00:00.364949 Performance: 35.376 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:50:45,569 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 110.59 -5497.7 12121 -17619 -17619 10.811 10.571 4.3342 5.0808e+05 2024-05-10 00:51:25,682 INFO [main.py:798]
{rank 0/64} MD step = 402400 step time: 00:00:00.366441 Performance: 35.377 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:51:35,195 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402400 80480 108.62 -5637.1 11905 -17542 -17542 10.814 10.572 4.3353 5.0822e+05 2024-05-10 00:52:13,007 INFO [main.py:798]
{rank 0/64} MD step = 402500 step time: 00:00:00.370557 Performance: 35.377 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:52:20,995 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 111.81 -5226.5 12254 -17481 -17481 10.817 10.572 4.3364 5.0834e+05 2024-05-10 00:52:57,860 INFO [main.py:798]
{rank 0/64} MD step = 402600 step time: 00:00:00.377603 Performance: 35.378 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:53:06,160 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 110.95 -5410.3 12160 -17570 -17570 10.819 10.574 4.3388 5.0843e+05 2024-05-10 00:53:41,395 INFO [main.py:798]
{rank 0/64} MD step = 402700 step time: 00:00:00.352934 Performance: 35.379 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:53:49,225 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 111.05 -5309.7 12171 -17481 -17481 10.822 10.577 4.3413 5.0854e+05 2024-05-10 00:54:27,354 INFO [main.py:798]
{rank 0/64} MD step = 402800 step time: 00:00:00.378504 Performance: 35.380 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:54:35,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 402800 80560 108.16 -5734.9 11855 -17589 -17589 10.825 10.579 4.3435 5.0868e+05 2024-05-10 00:55:12,374 INFO [main.py:798]
{rank 0/64} MD step = 402900 step time: 00:00:00.372868 Performance: 35.380 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:55:20,933 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 109.49 -5625.5 12001 -17626 -17626 10.828 10.582 4.3458 5.0875e+05 2024-05-10 00:55:57,939 INFO [main.py:798]
{rank 0/64} MD step = 403000 step time: 00:00:00.357426 Performance: 35.381 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 00:56:10,443 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 109.44 -5721.9 11995 -17717 -17717 10.831 10.585 4.3461 5.0885e+05 2024-05-10 00:56:47,151 INFO [main.py:798]
{rank 0/64} MD step = 403100 step time: 00:00:00.355425 Performance: 35.381 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:56:58,860 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 109.15 -5711.8 11963 -17675 -17675 10.834 10.587 4.3485 5.0897e+05 2024-05-10 00:57:36,046 INFO [main.py:798]
{rank 0/64} MD step = 403200 step time: 00:00:00.378883 Performance: 35.381 ns/day 0.678 hours/ns 2.047 steps/s 2024-05-10 00:57:42,781 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 109.77 -5647.3 12031 -17679 -17679 10.837 10.589 4.352 5.0909e+05 2024-05-10 00:58:19,337 INFO [main.py:798]
{rank 0/64} MD step = 403300 step time: 00:00:00.387190 Performance: 35.382 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 00:58:26,145 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403300 80660 110.27 -5473.6 12086 -17559 -17559 10.839 10.593 4.3535 5.0919e+05 2024-05-10 00:59:04,991 INFO [main.py:798]
{rank 0/64} MD step = 403400 step time: 00:00:00.392570 Performance: 35.382 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 00:59:12,400 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403400 80680 110.36 -5473.2 12096 -17569 -17569 10.844 10.595 4.3543 5.0932e+05 2024-05-10 00:59:52,360 INFO [main.py:798]
{rank 0/64} MD step = 403500 step time: 00:00:00.371512 Performance: 35.383 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:00:01,438 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 109.36 -5783 11985 -17768 -17768 10.846 10.596 4.3555 5.0942e+05 2024-05-10 01:00:40,338 INFO [main.py:798]
{rank 0/64} MD step = 403600 step time: 00:00:00.398529 Performance: 35.383 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:00:48,464 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 110.77 -5662.9 12140 -17803 -17803 10.848 10.599 4.3575 5.0948e+05 2024-05-10 01:01:24,300 INFO [main.py:798]
{rank 0/64} MD step = 403700 step time: 00:00:00.357389 Performance: 35.384 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:01:33,570 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 110.43 -5558.1 12103 -17661 -17661 10.851 10.601 4.3591 5.0968e+05 2024-05-10 01:02:10,936 INFO [main.py:798]
{rank 0/64} MD step = 403800 step time: 00:00:00.335502 Performance: 35.384 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:02:17,079 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 403800 80760 109.03 -5775.6 11950 -17725 -17725 10.855 10.604 4.3611 5.098e+05 2024-05-10 01:02:55,493 INFO [main.py:798]
{rank 0/64} MD step = 403900 step time: 00:00:00.375486 Performance: 35.385 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:03:06,286 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 108.31 -6063 11871 -17934 -17934 10.858 10.606 4.3624 5.099e+05 2024-05-10 01:03:43,829 INFO [main.py:798]
{rank 0/64} MD step = 404000 step time: 00:00:00.431529 Performance: 35.385 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:03:51,318 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 109.23 -6144.6 11972 -18116 -18116 10.859 10.607 4.3643 5.0995e+05 2024-05-10 01:04:29,251 INFO [main.py:798]
{rank 0/64} MD step = 404100 step time: 00:00:00.362811 Performance: 35.385 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:04:44,184 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 110.47 -5751.6 12108 -17859 -17859 10.861 10.61 4.3667 5.1009e+05 2024-05-10 01:05:21,125 INFO [main.py:798]
{rank 0/64} MD step = 404200 step time: 00:00:00.396845 Performance: 35.385 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:05:29,156 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 111.34 -5597 12203 -17800 -17800 10.863 10.612 4.3698 5.1023e+05 2024-05-10 01:06:05,162 INFO [main.py:798]
{rank 0/64} MD step = 404300 step time: 00:00:00.390456 Performance: 35.386 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:06:12,944 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 108.02 -5965.8 11839 -17805 -17805 10.865 10.616 4.37 5.1037e+05 2024-05-10 01:06:50,420 INFO [main.py:798]
{rank 0/64} MD step = 404400 step time: 00:00:00.378713 Performance: 35.386 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:06:58,267 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 108.24 -5988.4 11863 -17852 -17852 10.867 10.618 4.3714 5.1048e+05 2024-05-10 01:07:35,274 INFO [main.py:798]
{rank 0/64} MD step = 404500 step time: 00:00:00.380001 Performance: 35.387 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:07:43,990 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 109.99 -5729.3 12055 -17784 -17784 10.868 10.622 4.3736 5.1062e+05 2024-05-10 01:08:20,412 INFO [main.py:798]
{rank 0/64} MD step = 404600 step time: 00:00:00.373660 Performance: 35.388 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:08:32,686 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404600 80920 109.62 -5676.7 12014 -17691 -17691 10.871 10.624 4.3745 5.1077e+05 2024-05-10 01:09:11,799 INFO [main.py:798]
{rank 0/64} MD step = 404700 step time: 00:00:00.406750 Performance: 35.387 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:09:20,477 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 109.46 -5776 11997 -17773 -17773 10.873 10.628 4.3762 5.1091e+05 2024-05-10 01:09:56,934 INFO [main.py:798]
{rank 0/64} MD step = 404800 step time: 00:00:00.345680 Performance: 35.388 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:10:03,035 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 404800 80960 110.32 -5627.4 12092 -17719 -17719 10.875 10.63 4.3775 5.1101e+05 2024-05-10 01:10:39,499 INFO [main.py:798]
{rank 0/64} MD step = 404900 step time: 00:00:00.380196 Performance: 35.389 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:10:49,109 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 110.89 -5633.5 12154 -17787 -17787 10.877 10.633 4.3787 5.1114e+05 2024-05-10 01:11:24,607 INFO [main.py:798]
{rank 0/64} MD step = 405000 step time: 00:00:00.362235 Performance: 35.390 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:11:38,588 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405000 81000 111.08 -5691.9 12174 -17866 -17866 10.879 10.636 4.3805 5.1124e+05 2024-05-10 01:12:15,549 INFO [main.py:798]
{rank 0/64} MD step = 405100 step time: 00:00:00.367087 Performance: 35.389 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:12:26,712 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 109.25 -5739.4 11973 -17713 -17713 10.88 10.637 4.3824 5.1136e+05 2024-05-10 01:13:03,137 INFO [main.py:798]
{rank 0/64} MD step = 405200 step time: 00:00:00.359850 Performance: 35.390 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:13:12,116 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 112.06 -5461.4 12282 -17744 -17744 10.883 10.639 4.3852 5.1146e+05 2024-05-10 01:13:49,161 INFO [main.py:798]
{rank 0/64} MD step = 405300 step time: 00:00:00.401108 Performance: 35.390 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:13:55,368 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 112.29 -5400.1 12307 -17708 -17708 10.887 10.64 4.3855 5.116e+05 2024-05-10 01:14:35,563 INFO [main.py:798]
{rank 0/64} MD step = 405400 step time: 00:00:00.408687 Performance: 35.391 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:14:43,608 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 109.01 -5725.1 11948 -17673 -17673 10.891 10.642 4.3856 5.1175e+05 2024-05-10 01:15:21,736 INFO [main.py:798]
{rank 0/64} MD step = 405500 step time: 00:00:00.367295 Performance: 35.391 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:15:28,243 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405500 81100 109.7 -5748.6 12023 -17772 -17772 10.893 10.645 4.387 5.1188e+05 2024-05-10 01:16:04,658 INFO [main.py:798]
{rank 0/64} MD step = 405600 step time: 00:00:00.368701 Performance: 35.392 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:16:19,207 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 109.45 -5905.6 11996 -17902 -17902 10.895 10.646 4.3902 5.1197e+05 2024-05-10 01:16:54,887 INFO [main.py:798]
{rank 0/64} MD step = 405700 step time: 00:00:00.371199 Performance: 35.392 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:17:02,184 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 405700 81140 109.42 -5770.2 11993 -17763 -17763 10.897 10.648 4.3924 5.1207e+05 2024-05-10 01:17:39,030 INFO [main.py:798]
{rank 0/64} MD step = 405800 step time: 00:00:00.407522 Performance: 35.393 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:17:45,714 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 109.29 -5767.4 11978 -17746 -17746 10.899 10.652 4.3927 5.1219e+05 2024-05-10 01:18:23,538 INFO [main.py:798]
{rank 0/64} MD step = 405900 step time: 00:00:00.360987 Performance: 35.393 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:18:30,195 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 108.8 -5848.3 11925 -17773 -17773 10.901 10.654 4.3935 5.1233e+05 2024-05-10 01:19:07,446 INFO [main.py:798]
{rank 0/64} MD step = 406000 step time: 00:00:00.348990 Performance: 35.394 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:19:15,342 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 111.05 -5610.4 12171 -17781 -17781 10.902 10.656 4.3951 5.1249e+05 2024-05-10 01:19:53,535 INFO [main.py:798]
{rank 0/64} MD step = 406100 step time: 00:00:00.345740 Performance: 35.395 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:19:58,593 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 108.98 -5577.7 11944 -17522 -17522 10.902 10.657 4.3963 5.1266e+05 2024-05-10 01:20:37,758 INFO [main.py:798]
{rank 0/64} MD step = 406200 step time: 00:00:00.377550 Performance: 35.396 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:20:44,945 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 109.68 -5602.4 12022 -17624 -17624 10.904 10.659 4.3983 5.1273e+05 2024-05-10 01:21:20,517 INFO [main.py:798]
{rank 0/64} MD step = 406300 step time: 00:00:00.355528 Performance: 35.397 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:21:28,004 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 110.74 -5662.1 12137 -17799 -17799 10.907 10.659 4.4003 5.1285e+05 2024-05-10 01:22:05,698 INFO [main.py:798]
{rank 0/64} MD step = 406400 step time: 00:00:00.352877 Performance: 35.397 ns/day 0.678 hours/ns 2.048 steps/s 2024-05-10 01:22:12,367 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 109.14 -5702.5 11962 -17664 -17664 10.908 10.662 4.4016 5.1298e+05 2024-05-10 01:22:49,750 INFO [main.py:798]
{rank 0/64} MD step = 406500 step time: 00:00:00.376071 Performance: 35.398 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:22:56,451 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 110.07 -5510.9 12064 -17575 -17575 10.911 10.667 4.4034 5.1312e+05 2024-05-10 01:23:34,648 INFO [main.py:798]
{rank 0/64} MD step = 406600 step time: 00:00:00.377074 Performance: 35.399 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:23:42,250 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 110.11 -5492.8 12068 -17561 -17561 10.914 10.669 4.4051 5.1327e+05 2024-05-10 01:24:19,614 INFO [main.py:798]
{rank 0/64} MD step = 406700 step time: 00:00:00.363227 Performance: 35.400 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:24:31,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 406700 81340 110.67 -5523.1 12130 -17653 -17653 10.914 10.672 4.4076 5.1341e+05 2024-05-10 01:25:08,326 INFO [main.py:798]
{rank 0/64} MD step = 406800 step time: 00:00:00.383174 Performance: 35.400 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:25:16,073 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 110.16 -5635.1 12074 -17709 -17709 10.916 10.672 4.4119 5.1355e+05 2024-05-10 01:25:52,538 INFO [main.py:798]
{rank 0/64} MD step = 406900 step time: 00:00:00.374468 Performance: 35.400 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:25:59,607 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 109.24 -5783.8 11973 -17757 -17757 10.917 10.675 4.4133 5.1371e+05 2024-05-10 01:26:34,625 INFO [main.py:798]
{rank 0/64} MD step = 407000 step time: 00:00:00.409602 Performance: 35.402 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:26:40,763 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 109.65 -5552.3 12018 -17570 -17570 10.92 10.678 4.4151 5.1384e+05 2024-05-10 01:27:18,848 INFO [main.py:798]
{rank 0/64} MD step = 407100 step time: 00:00:00.397699 Performance: 35.402 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:27:26,851 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 110.18 -5510.4 12076 -17586 -17586 10.92 10.68 4.4169 5.1399e+05 2024-05-10 01:28:05,346 INFO [main.py:798]
{rank 0/64} MD step = 407200 step time: 00:00:00.403485 Performance: 35.403 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:28:14,054 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 109.71 -5970.9 12024 -17995 -17995 10.921 10.681 4.419 5.1408e+05 2024-05-10 01:28:48,975 INFO [main.py:798]
{rank 0/64} MD step = 407300 step time: 00:00:00.367819 Performance: 35.404 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:28:56,488 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 108.67 -5837.4 11911 -17748 -17748 10.922 10.682 4.4204 5.1426e+05 2024-05-10 01:29:35,575 INFO [main.py:798]
{rank 0/64} MD step = 407400 step time: 00:00:00.374966 Performance: 35.404 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:29:46,016 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 109.11 -5841.4 11959 -17800 -17800 10.924 10.683 4.4232 5.1439e+05 2024-05-10 01:30:22,091 INFO [main.py:798]
{rank 0/64} MD step = 407500 step time: 00:00:00.393645 Performance: 35.405 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:30:30,028 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 108.89 -5717 11935 -17652 -17652 10.925 10.685 4.425 5.145e+05 2024-05-10 01:31:06,753 INFO [main.py:798]
{rank 0/64} MD step = 407600 step time: 00:00:00.373401 Performance: 35.405 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:31:14,401 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 109.34 -5816.2 11984 -17800 -17800 10.927 10.689 4.4253 5.1464e+05 2024-05-10 01:31:52,979 INFO [main.py:798]
{rank 0/64} MD step = 407700 step time: 00:00:00.380601 Performance: 35.406 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:32:00,199 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 108.75 -5760 11919 -17679 -17679 10.929 10.69 4.4255 5.1477e+05 2024-05-10 01:32:36,729 INFO [main.py:798]
{rank 0/64} MD step = 407800 step time: 00:00:00.361702 Performance: 35.407 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:32:48,424 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 111.24 -5715.8 12192 -17907 -17907 10.93 10.692 4.4276 5.1489e+05 2024-05-10 01:33:25,044 INFO [main.py:798]
{rank 0/64} MD step = 407900 step time: 00:00:00.411472 Performance: 35.407 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:33:33,372 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 111.29 -5534.3 12197 -17732 -17732 10.93 10.696 4.4286 5.15e+05 2024-05-10 01:34:09,437 INFO [main.py:798]
{rank 0/64} MD step = 408000 step time: 00:00:00.360789 Performance: 35.408 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:34:19,197 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 408000 81600 109.48 -5808.1 11999 -17807 -17807 10.931 10.698 4.4294 5.1514e+05 2024-05-10 01:34:55,110 INFO [main.py:798]
{rank 0/64} MD step = 408100 step time: 00:00:00.366640 Performance: 35.408 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:35:01,795 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 109.66 -5691.1 12019 -17710 -17710 10.932 10.701 4.4304 5.1527e+05 2024-05-10 01:35:40,201 INFO [main.py:798]
{rank 0/64} MD step = 408200 step time: 00:00:00.358349 Performance: 35.409 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:35:48,374 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 109.85 -5639.3 12040 -17679 -17679 10.93 10.705 4.4334 5.154e+05 2024-05-10 01:36:27,898 INFO [main.py:798]
{rank 0/64} MD step = 408300 step time: 00:00:00.366961 Performance: 35.409 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:36:35,202 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 110.47 -5503.8 12108 -17612 -17612 10.931 10.706 4.4373 5.1554e+05 2024-05-10 01:37:10,778 INFO [main.py:798]
{rank 0/64} MD step = 408400 step time: 00:00:00.315768 Performance: 35.410 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:37:17,358 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 110.33 -5691.1 12092 -17783 -17783 10.933 10.709 4.4402 5.1568e+05 2024-05-10 01:37:54,860 INFO [main.py:798]
{rank 0/64} MD step = 408500 step time: 00:00:00.319197 Performance: 35.411 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:38:02,571 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 110.26 -5520.5 12084 -17605 -17605 10.934 10.712 4.4418 5.1575e+05 2024-05-10 01:38:40,388 INFO [main.py:798]
{rank 0/64} MD step = 408600 step time: 00:00:00.320648 Performance: 35.411 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:38:48,599 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 112.1 -5348.3 12286 -17634 -17634 10.935 10.715 4.4419 5.159e+05 2024-05-10 01:39:25,196 INFO [main.py:798]
{rank 0/64} MD step = 408700 step time: 00:00:00.359553 Performance: 35.412 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:39:32,462 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 110.52 -5601.3 12113 -17714 -17714 10.936 10.719 4.4414 5.1602e+05 2024-05-10 01:40:12,052 INFO [main.py:798]
{rank 0/64} MD step = 408800 step time: 00:00:00.370809 Performance: 35.412 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:40:20,286 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 109.9 -5590.6 12045 -17635 -17635 10.936 10.722 4.4443 5.1613e+05 2024-05-10 01:40:57,005 INFO [main.py:798]
{rank 0/64} MD step = 408900 step time: 00:00:00.381074 Performance: 35.413 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:41:08,106 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 110.44 -5476.7 12104 -17581 -17581 10.939 10.727 4.4468 5.1621e+05 2024-05-10 01:41:45,276 INFO [main.py:798]
{rank 0/64} MD step = 409000 step time: 00:00:00.363873 Performance: 35.413 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:41:55,234 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 110.49 -5760.9 12110 -17871 -17871 10.94 10.727 4.4485 5.1633e+05 2024-05-10 01:42:30,756 INFO [main.py:798]
{rank 0/64} MD step = 409100 step time: 00:00:00.384634 Performance: 35.414 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:42:37,990 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409100 81820 110.05 -5697.5 12061 -17759 -17759 10.941 10.727 4.4505 5.1645e+05 2024-05-10 01:43:13,962 INFO [main.py:798]
{rank 0/64} MD step = 409200 step time: 00:00:00.367904 Performance: 35.415 ns/day 0.678 hours/ns 2.049 steps/s 2024-05-10 01:43:21,055 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409200 81840 109.89 -5740.4 12044 -17784 -17784 10.941 10.729 4.4526 5.166e+05 2024-05-10 01:43:59,354 INFO [main.py:798]
{rank 0/64} MD step = 409300 step time: 00:00:00.365560 Performance: 35.415 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:44:07,244 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 409300 81860 109.59 -5826.6 12011 -17837 -17837 10.944 10.73 4.4539 5.1673e+05 2024-05-10 01:44:44,254 INFO [main.py:798]
{rank 0/64} MD step = 409400 step time: 00:00:00.355744 Performance: 35.416 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:44:53,611 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 110.65 -5675.2 12127 -17803 -17803 10.945 10.732 4.4551 5.1683e+05 2024-05-10 01:45:31,877 INFO [main.py:798]
{rank 0/64} MD step = 409500 step time: 00:00:00.395600 Performance: 35.416 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:45:38,328 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 110.05 -5540.8 12062 -17603 -17603 10.946 10.733 4.4579 5.1701e+05 2024-05-10 01:46:17,082 INFO [main.py:798]
{rank 0/64} MD step = 409600 step time: 00:00:00.390942 Performance: 35.417 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:46:25,978 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 110.52 -5544.3 12113 -17657 -17657 10.946 10.734 4.4598 5.1715e+05 2024-05-10 01:47:02,584 INFO [main.py:798]
{rank 0/64} MD step = 409700 step time: 00:00:00.400551 Performance: 35.418 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:47:10,556 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 110.61 -5625.4 12123 -17748 -17748 10.948 10.736 4.4615 5.1725e+05 2024-05-10 01:47:48,258 INFO [main.py:798]
{rank 0/64} MD step = 409800 step time: 00:00:00.404967 Performance: 35.418 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:48:01,649 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 112.26 -5360.8 12303 -17664 -17664 10.949 10.737 4.4614 5.1741e+05 2024-05-10 01:48:38,332 INFO [main.py:798]
{rank 0/64} MD step = 409900 step time: 00:00:00.360645 Performance: 35.418 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:48:49,644 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 109.65 -5865.6 12018 -17883 -17883 10.95 10.74 4.4623 5.1755e+05 2024-05-10 01:49:30,419 INFO [main.py:798]
{rank 0/64} MD step = 410000 step time: 00:00:00.387301 Performance: 35.417 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:49:37,539 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 109.52 -5841.2 12004 -17845 -17845 10.953 10.741 4.4645 5.1768e+05 2024-05-10 01:50:11,132 INFO [main.py:798]
{rank 0/64} MD step = 410100 step time: 00:00:00.337037 Performance: 35.419 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:50:27,201 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 110.3 -5667.9 12089 -17757 -17757 10.954 10.742 4.4644 5.1783e+05 2024-05-10 01:51:02,827 INFO [main.py:798]
{rank 0/64} MD step = 410200 step time: 00:00:00.359034 Performance: 35.418 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:51:13,454 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 110.95 -5528.6 12160 -17689 -17689 10.955 10.744 4.4657 5.1794e+05 2024-05-10 01:51:46,735 INFO [main.py:798]
{rank 0/64} MD step = 410300 step time: 00:00:00.337651 Performance: 35.419 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:51:56,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410300 82060 110.76 -5539.6 12140 -17679 -17679 10.956 10.745 4.4658 5.1808e+05 2024-05-10 01:52:29,035 INFO [main.py:798]
{rank 0/64} MD step = 410400 step time: 00:00:00.317030 Performance: 35.420 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:52:36,374 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410400 82080 110.06 -5520.3 12062 -17583 -17583 10.956 10.747 4.4681 5.1823e+05 2024-05-10 01:53:10,908 INFO [main.py:798]
{rank 0/64} MD step = 410500 step time: 00:00:00.354840 Performance: 35.421 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:53:16,474 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 110.64 -5717.4 12126 -17843 -17843 10.957 10.748 4.4693 5.1826e+05 2024-05-10 01:53:55,393 INFO [main.py:798]
{rank 0/64} MD step = 410600 step time: 00:00:00.340763 Performance: 35.422 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:54:02,005 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 110.02 -5774.9 12058 -17833 -17833 10.959 10.749 4.4708 5.1842e+05 2024-05-10 01:54:36,797 INFO [main.py:798]
{rank 0/64} MD step = 410700 step time: 00:00:00.386310 Performance: 35.424 ns/day 0.678 hours/ns 2.050 steps/s 2024-05-10 01:54:43,360 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 410700 82140 111.83 -5459.6 12257 -17716 -17716 10.958 10.75 4.4743 5.1859e+05 2024-05-10 01:55:16,098 INFO [main.py:798]
{rank 0/64} MD step = 410800 step time: 00:00:00.336565 Performance: 35.425 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 01:55:22,897 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 108.46 -5858.3 11888 -17746 -17746 10.959 10.753 4.4766 5.1869e+05 2024-05-10 01:55:59,552 INFO [main.py:798]
{rank 0/64} MD step = 410900 step time: 00:00:00.329444 Performance: 35.426 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 01:56:11,248 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 109.71 -5819 12024 -17843 -17843 10.961 10.755 4.48 5.1882e+05 2024-05-10 01:56:47,803 INFO [main.py:798]
{rank 0/64} MD step = 411000 step time: 00:00:00.325080 Performance: 35.426 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 01:56:55,465 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 110.04 -5854.5 12061 -17916 -17916 10.964 10.757 4.4824 5.1897e+05 2024-05-10 01:57:30,917 INFO [main.py:798]
{rank 0/64} MD step = 411100 step time: 00:00:00.355992 Performance: 35.427 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 01:57:37,566 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 111.85 -5595.9 12259 -17854 -17854 10.967 10.758 4.4825 5.1909e+05 2024-05-10 01:58:12,866 INFO [main.py:798]
{rank 0/64} MD step = 411200 step time: 00:00:00.325680 Performance: 35.428 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 01:58:20,086 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 110.58 -5885.9 12119 -18005 -18005 10.968 10.759 4.4845 5.1919e+05 2024-05-10 01:58:56,658 INFO [main.py:798]
{rank 0/64} MD step = 411300 step time: 00:00:00.404587 Performance: 35.429 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 01:59:04,988 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 112.75 -5445.4 12358 -17803 -17803 10.969 10.762 4.4866 5.1937e+05 2024-05-10 01:59:40,765 INFO [main.py:798]
{rank 0/64} MD step = 411400 step time: 00:00:00.319501 Performance: 35.430 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 01:59:48,642 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 110.35 -5628.2 12095 -17723 -17723 10.97 10.765 4.4867 5.195e+05 2024-05-10 02:00:22,023 INFO [main.py:798]
{rank 0/64} MD step = 411500 step time: 00:00:00.335591 Performance: 35.431 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 02:00:28,136 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 108.85 -6126.4 11930 -18057 -18057 10.971 10.769 4.4894 5.1966e+05 2024-05-10 02:01:04,259 INFO [main.py:798]
{rank 0/64} MD step = 411600 step time: 00:00:00.328417 Performance: 35.433 ns/day 0.677 hours/ns 2.050 steps/s 2024-05-10 02:01:10,907 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 110.45 -5771.2 12105 -17877 -17877 10.971 10.772 4.4923 5.1981e+05 2024-05-10 02:01:49,628 INFO [main.py:798]
{rank 0/64} MD step = 411700 step time: 00:00:00.348727 Performance: 35.433 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:01:56,696 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 108.68 -5882 11911 -17793 -17793 10.972 10.773 4.4951 5.1996e+05 2024-05-10 02:02:33,286 INFO [main.py:798]
{rank 0/64} MD step = 411800 step time: 00:00:00.384010 Performance: 35.434 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:02:40,624 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 109.98 -5742.4 12054 -17796 -17796 10.971 10.776 4.4972 5.201e+05 2024-05-10 02:03:14,323 INFO [main.py:798]
{rank 0/64} MD step = 411900 step time: 00:00:00.342764 Performance: 35.435 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:03:20,230 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 109.16 -5990 11964 -17954 -17954 10.97 10.778 4.4996 5.202e+05 2024-05-10 02:03:59,105 INFO [main.py:798]
{rank 0/64} MD step = 412000 step time: 00:00:00.333323 Performance: 35.436 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:04:07,392 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 109.87 -5696.5 12042 -17739 -17739 10.973 10.78 4.5017 5.2036e+05 2024-05-10 02:04:41,369 INFO [main.py:798]
{rank 0/64} MD step = 412100 step time: 00:00:00.353759 Performance: 35.437 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:04:50,203 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 108.43 -6020.7 11884 -17905 -17905 10.973 10.782 4.5035 5.2049e+05 2024-05-10 02:05:26,512 INFO [main.py:798]
{rank 0/64} MD step = 412200 step time: 00:00:00.330909 Performance: 35.438 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:05:35,254 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412200 82440 111.45 -5572.2 12215 -17787 -17787 10.974 10.783 4.5051 5.2058e+05 2024-05-10 02:06:08,364 INFO [main.py:798]
{rank 0/64} MD step = 412300 step time: 00:00:00.363646 Performance: 35.439 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:06:15,462 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 110.01 -5851.2 12057 -17908 -17908 10.976 10.786 4.5066 5.2071e+05 2024-05-10 02:06:50,918 INFO [main.py:798]
{rank 0/64} MD step = 412400 step time: 00:00:00.323773 Performance: 35.440 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:07:06,397 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 109.56 -5824 12008 -17832 -17832 10.978 10.788 4.5075 5.2082e+05 2024-05-10 02:07:43,247 INFO [main.py:798]
{rank 0/64} MD step = 412500 step time: 00:00:00.401063 Performance: 35.440 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:07:50,020 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 109.43 -5919.5 11994 -17913 -17913 10.978 10.79 4.5086 5.2093e+05 2024-05-10 02:08:26,227 INFO [main.py:798]
{rank 0/64} MD step = 412600 step time: 00:00:00.328671 Performance: 35.441 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:08:35,496 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 112.96 -5241.5 12381 -17622 -17622 10.979 10.793 4.5106 5.2112e+05 2024-05-10 02:09:11,627 INFO [main.py:798]
{rank 0/64} MD step = 412700 step time: 00:00:00.367845 Performance: 35.441 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:09:25,457 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412700 82540 109.78 -5827.7 12032 -17860 -17860 10.979 10.794 4.5123 5.2122e+05 2024-05-10 02:09:59,305 INFO [main.py:798]
{rank 0/64} MD step = 412800 step time: 00:00:00.326181 Performance: 35.441 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:10:06,489 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 412800 82560 110.98 -5566.6 12164 -17731 -17731 10.979 10.797 4.5141 5.2139e+05 2024-05-10 02:10:45,939 INFO [main.py:798]
{rank 0/64} MD step = 412900 step time: 00:00:00.354647 Performance: 35.442 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:10:53,841 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 110.21 -5656.9 12079 -17736 -17736 10.979 10.8 4.5161 5.2148e+05 2024-05-10 02:11:27,385 INFO [main.py:798]
{rank 0/64} MD step = 413000 step time: 00:00:00.328532 Performance: 35.443 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:11:39,011 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 109.66 -5528.4 12019 -17548 -17548 10.983 10.803 4.5179 5.216e+05 2024-05-10 02:12:13,332 INFO [main.py:798]
{rank 0/64} MD step = 413100 step time: 00:00:00.364238 Performance: 35.444 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:12:22,024 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 108.39 -5549.3 11879 -17429 -17429 10.985 10.807 4.5185 5.2175e+05 2024-05-10 02:12:58,629 INFO [main.py:798]
{rank 0/64} MD step = 413200 step time: 00:00:00.333503 Performance: 35.444 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:13:06,842 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 110.24 -5541.3 12082 -17624 -17624 10.987 10.81 4.5195 5.2189e+05 2024-05-10 02:13:39,997 INFO [main.py:798]
{rank 0/64} MD step = 413300 step time: 00:00:00.327565 Performance: 35.446 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:13:49,644 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 109.2 -5342.8 11969 -17311 -17311 10.988 10.811 4.5227 5.2202e+05 2024-05-10 02:14:25,778 INFO [main.py:798]
{rank 0/64} MD step = 413400 step time: 00:00:00.382697 Performance: 35.446 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:14:35,448 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 109.06 -5377.5 11953 -17330 -17330 10.991 10.814 4.524 5.2216e+05 2024-05-10 02:15:09,474 INFO [main.py:798]
{rank 0/64} MD step = 413500 step time: 00:00:00.348482 Performance: 35.447 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:15:17,726 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413500 82700 110.54 -5468.6 12115 -17584 -17584 10.993 10.816 4.5258 5.2222e+05 2024-05-10 02:15:51,898 INFO [main.py:798]
{rank 0/64} MD step = 413600 step time: 00:00:00.366923 Performance: 35.448 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:15:58,346 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 109.76 -5540.7 12030 -17570 -17570 10.995 10.816 4.5271 5.2236e+05 2024-05-10 02:16:36,495 INFO [main.py:798]
{rank 0/64} MD step = 413700 step time: 00:00:00.326570 Performance: 35.449 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:16:54,652 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 110.21 -5433 12079 -17512 -17512 10.996 10.818 4.5288 5.2251e+05 2024-05-10 02:17:30,233 INFO [main.py:798]
{rank 0/64} MD step = 413800 step time: 00:00:00.313871 Performance: 35.448 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:17:41,848 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 110.65 -5351 12127 -17478 -17478 10.996 10.821 4.5318 5.2264e+05 2024-05-10 02:18:17,120 INFO [main.py:798]
{rank 0/64} MD step = 413900 step time: 00:00:00.341422 Performance: 35.448 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:18:27,190 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 413900 82780 110.82 -5672.7 12146 -17819 -17819 10.998 10.821 4.5338 5.2271e+05 2024-05-10 02:19:01,921 INFO [main.py:798]
{rank 0/64} MD step = 414000 step time: 00:00:00.334374 Performance: 35.449 ns/day 0.677 hours/ns 2.051 steps/s 2024-05-10 02:19:09,567 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414000 82800 111.27 -5388.8 12196 -17584 -17584 10.997 10.823 4.5361 5.2285e+05 2024-05-10 02:19:44,140 INFO [main.py:798]
{rank 0/64} MD step = 414100 step time: 00:00:00.357644 Performance: 35.450 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:19:51,260 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 108.79 -5473.3 11924 -17397 -17397 10.999 10.823 4.5403 5.23e+05 2024-05-10 02:20:26,999 INFO [main.py:798]
{rank 0/64} MD step = 414200 step time: 00:00:00.375752 Performance: 35.451 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:20:34,256 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 109.7 -5618.9 12024 -17643 -17643 11.001 10.824 4.5426 5.231e+05 2024-05-10 02:21:09,806 INFO [main.py:798]
{rank 0/64} MD step = 414300 step time: 00:00:00.347900 Performance: 35.452 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:21:16,595 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414300 82860 109.66 -5460.1 12019 -17479 -17479 11.003 10.827 4.5433 5.2327e+05 2024-05-10 02:21:53,630 INFO [main.py:798]
{rank 0/64} MD step = 414400 step time: 00:00:00.315716 Performance: 35.453 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:22:00,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 414400 82880 110.88 -5216.7 12153 -17370 -17370 11.005 10.828 4.5455 5.234e+05 2024-05-10 02:22:32,831 INFO [main.py:798]
{rank 0/64} MD step = 414500 step time: 00:00:00.341575 Performance: 35.455 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:22:41,251 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 110.35 -5407.9 12095 -17503 -17503 11.007 10.831 4.5475 5.2354e+05 2024-05-10 02:23:15,547 INFO [main.py:798]
{rank 0/64} MD step = 414600 step time: 00:00:00.349053 Performance: 35.456 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:23:22,775 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 107.83 -5738.7 11819 -17558 -17558 11.008 10.834 4.5483 5.2365e+05 2024-05-10 02:23:58,864 INFO [main.py:798]
{rank 0/64} MD step = 414700 step time: 00:00:00.366055 Performance: 35.457 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:24:07,965 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 109.49 -5655.3 12000 -17656 -17656 11.008 10.835 4.5512 5.2377e+05 2024-05-10 02:24:42,306 INFO [main.py:798]
{rank 0/64} MD step = 414800 step time: 00:00:00.323765 Performance: 35.458 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:24:49,590 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 111.37 -5430.6 12207 -17637 -17637 11.008 10.838 4.5511 5.2391e+05 2024-05-10 02:25:23,373 INFO [main.py:798]
{rank 0/64} MD step = 414900 step time: 00:00:00.336775 Performance: 35.459 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:25:29,531 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 109.62 -5453.4 12014 -17468 -17468 11.008 10.84 4.5531 5.2407e+05 2024-05-10 02:26:08,415 INFO [main.py:798]
{rank 0/64} MD step = 415000 step time: 00:00:00.359032 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:26:19,510 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 110.46 -5514.8 12107 -17622 -17622 11.01 10.842 4.555 5.2413e+05 2024-05-10 02:26:57,275 INFO [main.py:798]
{rank 0/64} MD step = 415100 step time: 00:00:00.340605 Performance: 35.460 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:27:04,776 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 110.76 -5304.7 12140 -17444 -17444 11.011 10.843 4.5576 5.2429e+05 2024-05-10 02:27:38,190 INFO [main.py:798]
{rank 0/64} MD step = 415200 step time: 00:00:00.335583 Performance: 35.461 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:27:45,239 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 109.93 -5306.8 12048 -17355 -17355 11.014 10.846 4.5582 5.2441e+05 2024-05-10 02:28:18,907 INFO [main.py:798]
{rank 0/64} MD step = 415300 step time: 00:00:00.316714 Performance: 35.462 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:28:25,778 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 110.48 -5406.2 12109 -17515 -17515 11.015 10.848 4.5602 5.2456e+05 2024-05-10 02:29:02,443 INFO [main.py:798]
{rank 0/64} MD step = 415400 step time: 00:00:00.389096 Performance: 35.463 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:29:09,598 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 109.01 -5556.9 11948 -17504 -17504 11.016 10.852 4.5616 5.2467e+05 2024-05-10 02:29:45,644 INFO [main.py:798]
{rank 0/64} MD step = 415500 step time: 00:00:00.331769 Performance: 35.464 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:29:53,613 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 109.42 -5612.2 11992 -17604 -17604 11.018 10.857 4.5611 5.2479e+05 2024-05-10 02:30:27,532 INFO [main.py:798]
{rank 0/64} MD step = 415600 step time: 00:00:00.372515 Performance: 35.465 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:30:34,973 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 110.81 -5477.2 12145 -17622 -17622 11.019 10.86 4.5629 5.2491e+05 2024-05-10 02:31:13,198 INFO [main.py:798]
{rank 0/64} MD step = 415700 step time: 00:00:00.337386 Performance: 35.466 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:31:21,014 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 108.97 -5470.4 11943 -17413 -17413 11.02 10.864 4.5652 5.2503e+05 2024-05-10 02:31:55,292 INFO [main.py:798]
{rank 0/64} MD step = 415800 step time: 00:00:00.337941 Performance: 35.467 ns/day 0.677 hours/ns 2.052 steps/s 2024-05-10 02:32:01,414 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 108.73 -5681.9 11917 -17599 -17599 11.021 10.867 4.568 5.2516e+05 2024-05-10 02:32:37,506 INFO [main.py:798]
{rank 0/64} MD step = 415900 step time: 00:00:00.348457 Performance: 35.468 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:32:45,428 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 108.84 -5494.7 11929 -17423 -17423 11.023 10.871 4.5691 5.2529e+05 2024-05-10 02:33:24,297 INFO [main.py:798]
{rank 0/64} MD step = 416000 step time: 00:00:00.348354 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:33:33,455 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 110.15 -5616.5 12073 -17689 -17689 11.024 10.874 4.5726 5.2538e+05 2024-05-10 02:34:09,188 INFO [main.py:798]
{rank 0/64} MD step = 416100 step time: 00:00:00.329586 Performance: 35.469 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:34:16,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416100 83220 108.72 -5659.2 11916 -17575 -17575 11.023 10.876 4.5766 5.2549e+05 2024-05-10 02:34:50,321 INFO [main.py:798]
{rank 0/64} MD step = 416200 step time: 00:00:00.338735 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:34:58,640 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416200 83240 110 -5536.1 12056 -17592 -17592 11.027 10.879 4.5772 5.256e+05 2024-05-10 02:35:34,977 INFO [main.py:798]
{rank 0/64} MD step = 416300 step time: 00:00:00.360945 Performance: 35.471 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:35:44,013 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 110.5 -5412.2 12111 -17524 -17524 11.026 10.881 4.5792 5.2574e+05 2024-05-10 02:36:18,792 INFO [main.py:798]
{rank 0/64} MD step = 416400 step time: 00:00:00.337699 Performance: 35.472 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:36:26,202 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 110.7 -5618.3 12133 -17752 -17752 11.028 10.882 4.5825 5.2587e+05 2024-05-10 02:37:04,037 INFO [main.py:798]
{rank 0/64} MD step = 416500 step time: 00:00:00.371485 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:37:17,001 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 109.81 -5719.7 12035 -17755 -17755 11.028 10.885 4.5834 5.26e+05 2024-05-10 02:37:50,949 INFO [main.py:798]
{rank 0/64} MD step = 416600 step time: 00:00:00.351213 Performance: 35.473 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:37:58,115 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 109.92 -5664.6 12047 -17712 -17712 11.03 10.888 4.5847 5.2612e+05 2024-05-10 02:38:31,125 INFO [main.py:798]
{rank 0/64} MD step = 416700 step time: 00:00:00.316085 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:38:38,056 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 111.39 -5311.9 12209 -17521 -17521 11.03 10.889 4.5848 5.2625e+05 2024-05-10 02:39:12,118 INFO [main.py:798]
{rank 0/64} MD step = 416800 step time: 00:00:00.337833 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:39:19,765 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 110.38 -5722 12098 -17820 -17820 11.031 10.892 4.5877 5.2634e+05 2024-05-10 02:39:57,157 INFO [main.py:798]
{rank 0/64} MD step = 416900 step time: 00:00:00.397388 Performance: 35.477 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:40:04,969 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 416900 83380 110.26 -5617.6 12085 -17702 -17702 11.033 10.894 4.5903 5.2645e+05 2024-05-10 02:40:55,138 INFO [main.py:798]
{rank 0/64} MD step = 417000 step time: 00:00:00.336875 Performance: 35.475 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:41:02,178 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417000 83400 109.06 -5771.4 11953 -17724 -17724 11.035 10.897 4.5914 5.2657e+05 2024-05-10 02:41:36,055 INFO [main.py:798]
{rank 0/64} MD step = 417100 step time: 00:00:00.343297 Performance: 35.476 ns/day 0.677 hours/ns 2.053 steps/s 2024-05-10 02:41:42,892 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417100 83420 110.44 -5364.1 12105 -17469 -17469 11.035 10.898 4.593 5.2669e+05 2024-05-10 02:42:18,697 INFO [main.py:798]
{rank 0/64} MD step = 417200 step time: 00:00:00.375522 Performance: 35.477 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 02:42:25,884 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 417200 83440 109.62 -5677.9 12015 -17693 -17693 11.034 10.9 4.5951 5.2678e+05 2024-05-10 02:42:59,801 INFO [main.py:798]
{rank 0/64} MD step = 417300 step time: 00:00:00.343807 Performance: 35.479 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 02:43:06,746 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 110.88 -5446.3 12152 -17599 -17599 11.037 10.901 4.5975 5.2691e+05 2024-05-10 02:43:40,558 INFO [main.py:798]
{rank 0/64} MD step = 417400 step time: 00:00:00.316523 Performance: 35.480 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 02:43:45,625 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 109.44 -5674.4 11995 -17669 -17669 11.038 10.902 4.5991 5.2704e+05 2024-05-10 02:44:22,484 INFO [main.py:798]
{rank 0/64} MD step = 417500 step time: 00:00:00.360306 Performance: 35.481 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 02:44:29,257 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 110.45 -5487.8 12106 -17594 -17594 11.037 10.902 4.6015 5.2714e+05 2024-05-10 02:45:03,498 INFO [main.py:798]
{rank 0/64} MD step = 417600 step time: 00:00:00.349929 Performance: 35.483 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 02:45:08,805 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 110.17 -5693.4 12075 -17769 -17769 11.038 10.904 4.604 5.2721e+05 2024-05-10 02:45:45,507 INFO [main.py:798]
{rank 0/64} MD step = 417700 step time: 00:00:00.386829 Performance: 35.484 ns/day 0.676 hours/ns 2.053 steps/s 2024-05-10 02:45:51,298 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 111.09 -5520.1 12175 -17696 -17696 11.038 10.907 4.6041 5.2737e+05 2024-05-10 02:46:26,412 INFO [main.py:798]
{rank 0/64} MD step = 417800 step time: 00:00:00.364626 Performance: 35.485 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:46:33,790 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 111 -5197.9 12166 -17364 -17364 11.037 10.909 4.6063 5.2749e+05 2024-05-10 02:47:08,989 INFO [main.py:798]
{rank 0/64} MD step = 417900 step time: 00:00:00.372817 Performance: 35.486 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:47:16,587 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 111.2 -5320.3 12188 -17508 -17508 11.041 10.912 4.6092 5.2759e+05 2024-05-10 02:47:52,371 INFO [main.py:798]
{rank 0/64} MD step = 418000 step time: 00:00:00.317475 Performance: 35.487 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:47:59,023 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418000 83600 110.51 -5475.5 12112 -17588 -17588 11.042 10.914 4.6104 5.2771e+05 2024-05-10 02:48:32,486 INFO [main.py:798]
{rank 0/64} MD step = 418100 step time: 00:00:00.326504 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:48:40,436 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418100 83620 109.96 -5436.3 12052 -17488 -17488 11.044 10.918 4.6111 5.2785e+05 2024-05-10 02:49:25,306 INFO [main.py:798]
{rank 0/64} MD step = 418200 step time: 00:00:00.367160 Performance: 35.488 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:49:32,813 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 111.55 -5306 12226 -17532 -17532 11.044 10.921 4.6128 5.2802e+05 2024-05-10 02:50:09,984 INFO [main.py:798]
{rank 0/64} MD step = 418300 step time: 00:00:00.353377 Performance: 35.489 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:50:17,792 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 109.8 -5514.4 12035 -17549 -17549 11.043 10.922 4.6159 5.281e+05 2024-05-10 02:50:51,721 INFO [main.py:798]
{rank 0/64} MD step = 418400 step time: 00:00:00.328712 Performance: 35.490 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:50:58,695 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 109.11 -5730.7 11958 -17689 -17689 11.044 10.924 4.6181 5.2822e+05 2024-05-10 02:51:33,189 INFO [main.py:798]
{rank 0/64} MD step = 418500 step time: 00:00:00.382638 Performance: 35.491 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:51:39,208 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 110.32 -5553.5 12091 -17645 -17645 11.045 10.928 4.6205 5.2836e+05 2024-05-10 02:52:15,685 INFO [main.py:798]
{rank 0/64} MD step = 418600 step time: 00:00:00.358414 Performance: 35.492 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:52:23,729 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418600 83720 111.35 -5494.5 12204 -17699 -17699 11.046 10.931 4.6231 5.2846e+05 2024-05-10 02:52:57,109 INFO [main.py:798]
{rank 0/64} MD step = 418700 step time: 00:00:00.317750 Performance: 35.493 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:53:05,024 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 109.83 -5731.7 12037 -17769 -17769 11.047 10.934 4.6243 5.2861e+05 2024-05-10 02:53:43,103 INFO [main.py:798]
{rank 0/64} MD step = 418800 step time: 00:00:00.370725 Performance: 35.494 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:53:53,133 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 418800 83760 111.37 -5306.7 12206 -17513 -17513 11.047 10.935 4.6272 5.2874e+05 2024-05-10 02:54:25,694 INFO [main.py:798]
{rank 0/64} MD step = 418900 step time: 00:00:00.347411 Performance: 35.495 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:54:34,772 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 109.29 -5724.5 11979 -17703 -17703 11.047 10.937 4.6301 5.2884e+05 2024-05-10 02:55:09,726 INFO [main.py:798]
{rank 0/64} MD step = 419000 step time: 00:00:00.360750 Performance: 35.496 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:55:17,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 419000 83800 109.48 -5716.1 11999 -17715 -17715 11.05 10.94 4.6311 5.2894e+05 2024-05-10 02:55:52,985 INFO [main.py:798]
{rank 0/64} MD step = 419100 step time: 00:00:00.324613 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:56:00,258 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 109.1 -5838.8 11958 -17796 -17796 11.049 10.941 4.6333 5.2902e+05 2024-05-10 02:56:39,320 INFO [main.py:798]
{rank 0/64} MD step = 419200 step time: 00:00:00.349920 Performance: 35.497 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:56:47,040 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 112.82 -5383.5 12365 -17748 -17748 11.049 10.941 4.6339 5.2918e+05 2024-05-10 02:57:23,776 INFO [main.py:798]
{rank 0/64} MD step = 419300 step time: 00:00:00.377772 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:57:35,638 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 109.76 -5862.7 12029 -17892 -17892 11.051 10.944 4.6365 5.2932e+05 2024-05-10 02:58:10,362 INFO [main.py:798]
{rank 0/64} MD step = 419400 step time: 00:00:00.322538 Performance: 35.498 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:58:19,756 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 108.79 -6043.4 11924 -17967 -17967 11.052 10.945 4.6383 5.2946e+05 2024-05-10 02:58:53,595 INFO [main.py:798]
{rank 0/64} MD step = 419500 step time: 00:00:00.369717 Performance: 35.499 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:59:03,636 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 109.83 -6008.2 12037 -18045 -18045 11.054 10.947 4.64 5.2953e+05 2024-05-10 02:59:38,667 INFO [main.py:798]
{rank 0/64} MD step = 419600 step time: 00:00:00.378807 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 02:59:45,919 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 111.09 -5793.3 12176 -17969 -17969 11.054 10.948 4.6414 5.2964e+05 2024-05-10 03:00:25,386 INFO [main.py:798]
{rank 0/64} MD step = 419700 step time: 00:00:00.394221 Performance: 35.500 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 03:00:32,342 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 109.45 -5957.2 11995 -17953 -17953 11.054 10.95 4.6439 5.2978e+05 2024-05-10 03:01:10,313 INFO [main.py:798]
{rank 0/64} MD step = 419800 step time: 00:00:00.350929 Performance: 35.501 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 03:01:19,871 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 109.67 -5792.7 12020 -17812 -17812 11.055 10.952 4.6468 5.2991e+05 2024-05-10 03:01:56,123 INFO [main.py:798]
{rank 0/64} MD step = 419900 step time: 00:00:00.333470 Performance: 35.501 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 03:02:04,012 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 109.77 -5904.6 12031 -17936 -17936 11.057 10.954 4.6479 5.3002e+05 2024-05-10 03:02:42,121 INFO [main.py:798]
{rank 0/64} MD step = 420000 step time: 00:00:00.383943 Performance: 35.502 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 03:02:48,014 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420000 84000 109.49 -5897.5 12000 -17898 -17898 11.06 10.954 4.6484 5.3018e+05 2024-05-10 03:03:25,804 INFO [main.py:798]
{rank 0/64} MD step = 420100 step time: 00:00:00.382696 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:03:47,100 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 109.67 -5760 12020 -17780 -17780 11.061 10.957 4.6498 5.3029e+05 2024-05-10 03:04:22,674 INFO [main.py:798]
{rank 0/64} MD step = 420200 step time: 00:00:00.359585 Performance: 35.501 ns/day 0.676 hours/ns 2.054 steps/s 2024-05-10 03:04:30,921 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 110.21 -5678.7 12079 -17758 -17758 11.061 10.957 4.651 5.3043e+05 2024-05-10 03:05:04,756 INFO [main.py:798]
{rank 0/64} MD step = 420300 step time: 00:00:00.325875 Performance: 35.502 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:05:12,311 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 111.51 -5491.8 12222 -17713 -17713 11.063 10.961 4.6512 5.3054e+05 2024-05-10 03:05:50,121 INFO [main.py:798]
{rank 0/64} MD step = 420400 step time: 00:00:00.376739 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:05:56,099 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 110.86 -5562.5 12151 -17713 -17713 11.065 10.963 4.6549 5.3067e+05 2024-05-10 03:06:34,434 INFO [main.py:798]
{rank 0/64} MD step = 420500 step time: 00:00:00.418466 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:06:46,604 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 420500 84100 109.41 -5810.2 11991 -17801 -17801 11.068 10.964 4.6583 5.308e+05 2024-05-10 03:07:24,579 INFO [main.py:798]
{rank 0/64} MD step = 420600 step time: 00:00:00.347811 Performance: 35.503 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:07:32,852 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 109.63 -5873.3 12016 -17889 -17889 11.071 10.967 4.6615 5.3094e+05 2024-05-10 03:08:08,902 INFO [main.py:798]
{rank 0/64} MD step = 420700 step time: 00:00:00.382531 Performance: 35.504 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:08:18,010 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 109.26 -5689.4 11975 -17665 -17665 11.073 10.968 4.6658 5.3107e+05 2024-05-10 03:08:54,896 INFO [main.py:798]
{rank 0/64} MD step = 420800 step time: 00:00:00.393067 Performance: 35.505 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:09:01,590 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 109.8 -5719 12035 -17754 -17754 11.074 10.97 4.6681 5.312e+05 2024-05-10 03:09:36,719 INFO [main.py:798]
{rank 0/64} MD step = 420900 step time: 00:00:00.386724 Performance: 35.506 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:09:45,501 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 110.02 -5442.3 12059 -17501 -17501 11.076 10.972 4.6694 5.313e+05 2024-05-10 03:10:22,859 INFO [main.py:798]
{rank 0/64} MD step = 421000 step time: 00:00:00.395717 Performance: 35.506 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:10:30,155 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 111.79 -5469.1 12253 -17722 -17722 11.078 10.971 4.6702 5.3141e+05 2024-05-10 03:11:08,019 INFO [main.py:798]
{rank 0/64} MD step = 421100 step time: 00:00:00.322123 Performance: 35.507 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:11:16,523 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 111.06 -5313 12172 -17485 -17485 11.079 10.971 4.6711 5.3157e+05 2024-05-10 03:11:54,571 INFO [main.py:798]
{rank 0/64} MD step = 421200 step time: 00:00:00.426711 Performance: 35.507 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:12:00,284 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 109.96 -5416.2 12052 -17468 -17468 11.083 10.972 4.6721 5.3168e+05 2024-05-10 03:12:38,701 INFO [main.py:798]
{rank 0/64} MD step = 421300 step time: 00:00:00.367263 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:12:47,261 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 109.77 -5605.2 12031 -17636 -17636 11.085 10.976 4.6736 5.3177e+05 2024-05-10 03:13:25,963 INFO [main.py:798]
{rank 0/64} MD step = 421400 step time: 00:00:00.425135 Performance: 35.508 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:13:34,191 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421400 84280 109.9 -5391 12045 -17436 -17436 11.091 10.977 4.6787 5.319e+05 2024-05-10 03:14:11,501 INFO [main.py:798]
{rank 0/64} MD step = 421500 step time: 00:00:00.399476 Performance: 35.509 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:14:18,751 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 110.68 -5209.9 12130 -17340 -17340 11.093 10.977 4.6813 5.3204e+05 2024-05-10 03:14:53,578 INFO [main.py:798]
{rank 0/64} MD step = 421600 step time: 00:00:00.356745 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:14:59,669 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 111.07 -5448.4 12174 -17622 -17622 11.095 10.976 4.6815 5.3214e+05 2024-05-10 03:15:39,633 INFO [main.py:798]
{rank 0/64} MD step = 421700 step time: 00:00:00.347279 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:15:50,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 421700 84340 110.21 -5476.4 12079 -17555 -17555 11.096 10.978 4.6827 5.3224e+05 2024-05-10 03:16:29,322 INFO [main.py:798]
{rank 0/64} MD step = 421800 step time: 00:00:00.376899 Performance: 35.510 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:16:36,127 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 110.33 -5775.4 12093 -17868 -17868 11.098 10.981 4.6828 5.3237e+05 2024-05-10 03:17:12,480 INFO [main.py:798]
{rank 0/64} MD step = 421900 step time: 00:00:00.363548 Performance: 35.511 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:17:19,032 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 109.82 -5694.2 12037 -17731 -17731 11.1 10.982 4.6837 5.3247e+05 2024-05-10 03:17:57,079 INFO [main.py:798]
{rank 0/64} MD step = 422000 step time: 00:00:00.365309 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:18:04,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 422000 84400 108.61 -5812.4 11904 -17716 -17716 11.102 10.983 4.6849 5.326e+05 2024-05-10 03:18:42,640 INFO [main.py:798]
{rank 0/64} MD step = 422100 step time: 00:00:00.397638 Performance: 35.512 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:18:48,814 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 109.14 -5754.6 11962 -17716 -17716 11.102 10.987 4.6874 5.3271e+05 2024-05-10 03:19:24,697 INFO [main.py:798]
{rank 0/64} MD step = 422200 step time: 00:00:00.353160 Performance: 35.514 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:19:32,915 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 109.94 -5760.6 12050 -17811 -17811 11.105 10.989 4.6899 5.3287e+05 2024-05-10 03:20:12,338 INFO [main.py:798]
{rank 0/64} MD step = 422300 step time: 00:00:00.375198 Performance: 35.514 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:20:19,002 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 110.36 -5701.6 12095 -17797 -17797 11.107 10.992 4.6917 5.3296e+05 2024-05-10 03:20:57,150 INFO [main.py:798]
{rank 0/64} MD step = 422400 step time: 00:00:00.372557 Performance: 35.514 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:21:04,885 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 110.33 -5847.8 12093 -17941 -17941 11.11 10.995 4.692 5.3308e+05 2024-05-10 03:21:43,248 INFO [main.py:798]
{rank 0/64} MD step = 422500 step time: 00:00:00.375392 Performance: 35.515 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:21:50,710 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 108.76 -5834.8 11920 -17755 -17755 11.111 10.997 4.6942 5.3324e+05 2024-05-10 03:22:28,401 INFO [main.py:798]
{rank 0/64} MD step = 422600 step time: 00:00:00.409488 Performance: 35.515 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:22:32,643 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 109.33 -5759.2 11983 -17742 -17742 11.112 10.999 4.6966 5.3335e+05 2024-05-10 03:23:12,315 INFO [main.py:798]
{rank 0/64} MD step = 422700 step time: 00:00:00.420790 Performance: 35.516 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:23:20,773 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 110.74 -5707.9 12138 -17846 -17846 11.113 11.001 4.6981 5.335e+05 2024-05-10 03:23:55,962 INFO [main.py:798]
{rank 0/64} MD step = 422800 step time: 00:00:00.390348 Performance: 35.517 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:24:04,299 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 110.62 -5589.7 12124 -17714 -17714 11.113 11.003 4.6998 5.3364e+05 2024-05-10 03:24:40,619 INFO [main.py:798]
{rank 0/64} MD step = 422900 step time: 00:00:00.351469 Performance: 35.518 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:24:47,605 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 108.28 -5718.7 11868 -17586 -17586 11.114 11.004 4.7017 5.3375e+05 2024-05-10 03:25:25,837 INFO [main.py:798]
{rank 0/64} MD step = 423000 step time: 00:00:00.348956 Performance: 35.518 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:25:34,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423000 84600 109.61 -5576.4 12014 -17590 -17590 11.115 11.007 4.7042 5.339e+05 2024-05-10 03:26:12,598 INFO [main.py:798]
{rank 0/64} MD step = 423100 step time: 00:00:00.394872 Performance: 35.519 ns/day 0.676 hours/ns 2.055 steps/s 2024-05-10 03:26:20,611 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 108.96 -5633.7 11942 -17575 -17575 11.114 11.008 4.7067 5.3401e+05 2024-05-10 03:26:57,311 INFO [main.py:798]
{rank 0/64} MD step = 423200 step time: 00:00:00.401316 Performance: 35.519 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:27:11,162 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 111.72 -5280.8 12245 -17526 -17526 11.115 11.01 4.7077 5.3418e+05 2024-05-10 03:27:46,037 INFO [main.py:798]
{rank 0/64} MD step = 423300 step time: 00:00:00.390664 Performance: 35.519 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:27:57,649 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 109.54 -5504.3 12006 -17510 -17510 11.114 11.01 4.71 5.3429e+05 2024-05-10 03:28:34,666 INFO [main.py:798]
{rank 0/64} MD step = 423400 step time: 00:00:00.341051 Performance: 35.519 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:28:42,630 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 109.82 -5699.4 12036 -17736 -17736 11.114 11.011 4.7118 5.3438e+05 2024-05-10 03:29:22,216 INFO [main.py:798]
{rank 0/64} MD step = 423500 step time: 00:00:00.354800 Performance: 35.520 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:29:30,182 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 111.12 -5685.4 12179 -17864 -17864 11.113 11.014 4.714 5.3451e+05 2024-05-10 03:30:07,045 INFO [main.py:798]
{rank 0/64} MD step = 423600 step time: 00:00:00.335705 Performance: 35.520 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:30:14,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423600 84720 110.79 -5779.7 12143 -17923 -17923 11.118 11.015 4.7151 5.3469e+05 2024-05-10 03:30:52,156 INFO [main.py:798]
{rank 0/64} MD step = 423700 step time: 00:00:00.341197 Performance: 35.521 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:31:03,784 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 423700 84740 111.04 -5783.9 12170 -17954 -17954 11.12 11.015 4.7148 5.3482e+05 2024-05-10 03:31:38,924 INFO [main.py:798]
{rank 0/64} MD step = 423800 step time: 00:00:00.394213 Performance: 35.521 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:31:46,785 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 110.39 -5798.1 12099 -17897 -17897 11.12 11.016 4.7156 5.3495e+05 2024-05-10 03:32:24,409 INFO [main.py:798]
{rank 0/64} MD step = 423900 step time: 00:00:00.364850 Performance: 35.522 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:32:30,694 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 109.74 -5845.5 12028 -17873 -17873 11.122 11.017 4.717 5.3511e+05 2024-05-10 03:33:08,146 INFO [main.py:798]
{rank 0/64} MD step = 424000 step time: 00:00:00.351380 Performance: 35.523 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:33:14,499 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 108.2 -6189.2 11859 -18048 -18048 11.123 11.018 4.7193 5.3521e+05 2024-05-10 03:33:52,364 INFO [main.py:798]
{rank 0/64} MD step = 424100 step time: 00:00:00.326898 Performance: 35.523 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:34:01,944 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 111.1 -5772 12177 -17949 -17949 11.123 11.021 4.7218 5.3537e+05 2024-05-10 03:34:37,471 INFO [main.py:798]
{rank 0/64} MD step = 424200 step time: 00:00:00.322143 Performance: 35.524 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:34:45,636 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424200 84840 109.68 -5733.6 12021 -17755 -17755 11.123 11.024 4.7241 5.3549e+05 2024-05-10 03:35:25,825 INFO [main.py:798]
{rank 0/64} MD step = 424300 step time: 00:00:00.324060 Performance: 35.524 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:35:34,146 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 109.79 -5913.2 12033 -17947 -17947 11.122 11.026 4.7259 5.356e+05 2024-05-10 03:36:14,028 INFO [main.py:798]
{rank 0/64} MD step = 424400 step time: 00:00:00.357286 Performance: 35.524 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:36:20,813 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 110.58 -5646.9 12120 -17767 -17767 11.125 11.027 4.7268 5.3573e+05 2024-05-10 03:36:58,033 INFO [main.py:798]
{rank 0/64} MD step = 424500 step time: 00:00:00.371192 Performance: 35.525 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:37:04,781 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 109.72 -5854 12025 -17879 -17879 11.128 11.029 4.7294 5.3584e+05 2024-05-10 03:37:42,452 INFO [main.py:798]
{rank 0/64} MD step = 424600 step time: 00:00:00.355370 Performance: 35.526 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:37:50,455 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 110.43 -5755.8 12103 -17859 -17859 11.129 11.031 4.7307 5.3596e+05 2024-05-10 03:38:28,165 INFO [main.py:798]
{rank 0/64} MD step = 424700 step time: 00:00:00.349804 Performance: 35.526 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:38:34,840 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424700 84940 109.65 -5741 12018 -17759 -17759 11.128 11.033 4.7334 5.3607e+05 2024-05-10 03:39:15,558 INFO [main.py:798]
{rank 0/64} MD step = 424800 step time: 00:00:00.390548 Performance: 35.526 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:39:24,882 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 424800 84960 108.93 -5848.8 11939 -17788 -17788 11.128 11.034 4.7353 5.3619e+05 2024-05-10 03:40:01,581 INFO [main.py:798]
{rank 0/64} MD step = 424900 step time: 00:00:00.326707 Performance: 35.527 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:40:08,708 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 108.55 -5949.2 11897 -17846 -17846 11.13 11.037 4.736 5.3631e+05 2024-05-10 03:40:47,468 INFO [main.py:798]
{rank 0/64} MD step = 425000 step time: 00:00:00.348137 Performance: 35.527 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:40:54,655 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 109.66 -5884.5 12019 -17904 -17904 11.129 11.039 4.7368 5.3642e+05 2024-05-10 03:41:32,991 INFO [main.py:798]
{rank 0/64} MD step = 425100 step time: 00:00:00.355350 Performance: 35.528 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:41:41,730 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 425100 85020 109.08 -5798 11955 -17753 -17753 11.129 11.039 4.736 5.3655e+05 2024-05-10 03:42:22,348 INFO [main.py:798]
{rank 0/64} MD step = 425200 step time: 00:00:00.381584 Performance: 35.528 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:42:31,190 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 109.39 -5689.9 11989 -17679 -17679 11.13 11.039 4.7365 5.3669e+05 2024-05-10 03:43:08,996 INFO [main.py:798]
{rank 0/64} MD step = 425300 step time: 00:00:00.389443 Performance: 35.528 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:43:13,883 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 110.91 -5599.7 12156 -17756 -17756 11.13 11.04 4.738 5.368e+05 2024-05-10 03:43:52,520 INFO [main.py:798]
{rank 0/64} MD step = 425400 step time: 00:00:00.376471 Performance: 35.529 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:44:04,059 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 110.02 -5868 12058 -17926 -17926 11.129 11.044 4.7368 5.3691e+05 2024-05-10 03:44:43,432 INFO [main.py:798]
{rank 0/64} MD step = 425500 step time: 00:00:01.212869 Performance: 35.528 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:44:52,267 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 109.34 -5746.7 11984 -17731 -17731 11.131 11.044 4.737 5.371e+05 2024-05-10 03:45:30,030 INFO [main.py:798]
{rank 0/64} MD step = 425600 step time: 00:00:00.423444 Performance: 35.529 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:45:36,193 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 110.94 -5683.5 12160 -17843 -17843 11.13 11.046 4.738 5.372e+05 2024-05-10 03:46:12,947 INFO [main.py:798]
{rank 0/64} MD step = 425700 step time: 00:00:00.394445 Performance: 35.530 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:46:20,150 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 109.54 -5817.6 12005 -17823 -17823 11.131 11.048 4.7385 5.3733e+05 2024-05-10 03:46:57,368 INFO [main.py:798]
{rank 0/64} MD step = 425800 step time: 00:00:00.392927 Performance: 35.530 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:47:06,810 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 108.88 -5817.1 11933 -17750 -17750 11.131 11.051 4.739 5.3746e+05 2024-05-10 03:47:43,545 INFO [main.py:798]
{rank 0/64} MD step = 425900 step time: 00:00:00.380498 Performance: 35.531 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:48:07,113 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 109.15 -5758.6 11963 -17722 -17722 11.131 11.053 4.741 5.376e+05 2024-05-10 03:48:46,308 INFO [main.py:798]
{rank 0/64} MD step = 426000 step time: 00:00:00.371180 Performance: 35.528 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:48:53,661 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 110.62 -5477.5 12124 -17601 -17601 11.134 11.054 4.74 5.3773e+05 2024-05-10 03:49:31,610 INFO [main.py:798]
{rank 0/64} MD step = 426100 step time: 00:00:00.380556 Performance: 35.529 ns/day 0.676 hours/ns 2.056 steps/s 2024-05-10 03:49:36,777 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 111.45 -5471.4 12215 -17687 -17687 11.136 11.055 4.7417 5.3783e+05 2024-05-10 03:50:14,510 INFO [main.py:798]
{rank 0/64} MD step = 426200 step time: 00:00:00.347340 Performance: 35.530 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:50:23,224 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 109.81 -5666.8 12036 -17702 -17702 11.135 11.056 4.7433 5.3794e+05 2024-05-10 03:51:00,669 INFO [main.py:798]
{rank 0/64} MD step = 426300 step time: 00:00:00.359472 Performance: 35.530 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:51:07,086 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 109.83 -5777.4 12038 -17815 -17815 11.134 11.057 4.7444 5.3805e+05 2024-05-10 03:51:46,941 INFO [main.py:798]
{rank 0/64} MD step = 426400 step time: 00:00:00.399558 Performance: 35.531 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:51:53,454 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 110.34 -5604.1 12093 -17697 -17697 11.134 11.059 4.7451 5.3815e+05 2024-05-10 03:52:30,598 INFO [main.py:798]
{rank 0/64} MD step = 426500 step time: 00:00:00.380555 Performance: 35.532 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:52:36,521 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 426500 85300 109.42 -5822.4 11992 -17815 -17815 11.133 11.062 4.747 5.3823e+05 2024-05-10 03:53:16,876 INFO [main.py:798]
{rank 0/64} MD step = 426600 step time: 00:00:00.394354 Performance: 35.532 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:53:23,289 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 109.89 -5687.5 12044 -17731 -17731 11.134 11.062 4.7513 5.3837e+05 2024-05-10 03:53:59,840 INFO [main.py:798]
{rank 0/64} MD step = 426700 step time: 00:00:00.389262 Performance: 35.533 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:54:06,661 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 111.18 -5618.9 12185 -17804 -17804 11.135 11.064 4.7528 5.385e+05 2024-05-10 03:54:44,165 INFO [main.py:798]
{rank 0/64} MD step = 426800 step time: 00:00:00.364532 Performance: 35.534 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:54:49,559 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 109.76 -6002.2 12030 -18032 -18032 11.138 11.066 4.7534 5.3861e+05 2024-05-10 03:55:28,422 INFO [main.py:798]
{rank 0/64} MD step = 426900 step time: 00:00:00.367028 Performance: 35.535 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:55:37,568 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 110.66 -5748.6 12129 -17877 -17877 11.138 11.068 4.7537 5.3879e+05 2024-05-10 03:56:15,282 INFO [main.py:798]
{rank 0/64} MD step = 427000 step time: 00:00:00.393728 Performance: 35.535 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:56:22,090 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 427000 85400 110.73 -5594.4 12136 -17730 -17730 11.14 11.072 4.7541 5.3893e+05 2024-05-10 03:57:01,413 INFO [main.py:798]
{rank 0/64} MD step = 427100 step time: 00:00:00.396571 Performance: 35.535 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:57:08,602 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 110.84 -5698.8 12148 -17847 -17847 11.139 11.074 4.7558 5.3903e+05 2024-05-10 03:57:45,825 INFO [main.py:798]
{rank 0/64} MD step = 427200 step time: 00:00:00.400224 Performance: 35.536 ns/day 0.675 hours/ns 2.056 steps/s 2024-05-10 03:57:52,283 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 110.24 -5700 12082 -17782 -17782 11.14 11.076 4.7565 5.3918e+05 2024-05-10 03:58:30,160 INFO [main.py:798]
{rank 0/64} MD step = 427300 step time: 00:00:00.364930 Performance: 35.537 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 03:58:36,723 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 110.23 -5699.8 12081 -17781 -17781 11.141 11.076 4.7547 5.3929e+05 2024-05-10 03:59:15,549 INFO [main.py:798]
{rank 0/64} MD step = 427400 step time: 00:00:00.385247 Performance: 35.537 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 03:59:22,316 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 110.79 -5760.2 12143 -17903 -17903 11.139 11.077 4.7556 5.3942e+05 2024-05-10 04:00:00,644 INFO [main.py:798]
{rank 0/64} MD step = 427500 step time: 00:00:00.343032 Performance: 35.538 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:00:07,790 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 109.61 -5647.5 12013 -17660 -17660 11.139 11.078 4.757 5.3958e+05 2024-05-10 04:00:44,717 INFO [main.py:798]
{rank 0/64} MD step = 427600 step time: 00:00:00.373833 Performance: 35.539 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:00:50,730 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 111.92 -5643.3 12266 -17909 -17909 11.14 11.079 4.7584 5.3969e+05 2024-05-10 04:01:27,660 INFO [main.py:798]
{rank 0/64} MD step = 427700 step time: 00:00:00.375369 Performance: 35.540 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:01:34,925 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 110.59 -5763.6 12121 -17884 -17884 11.141 11.08 4.7579 5.3983e+05 2024-05-10 04:02:12,448 INFO [main.py:798]
{rank 0/64} MD step = 427800 step time: 00:00:00.396296 Performance: 35.540 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:02:20,028 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 109.16 -5973.1 11964 -17937 -17937 11.14 11.081 4.7586 5.3997e+05 2024-05-10 04:02:57,271 INFO [main.py:798]
{rank 0/64} MD step = 427900 step time: 00:00:00.396709 Performance: 35.541 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:03:04,465 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 111.19 -5708 12186 -17894 -17894 11.138 11.083 4.7582 5.4007e+05 2024-05-10 04:03:41,986 INFO [main.py:798]
{rank 0/64} MD step = 428000 step time: 00:00:00.372666 Performance: 35.542 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:03:50,788 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 111.08 -5600.2 12175 -17775 -17775 11.138 11.085 4.7594 5.4018e+05 2024-05-10 04:04:28,330 INFO [main.py:798]
{rank 0/64} MD step = 428100 step time: 00:00:00.375802 Performance: 35.542 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:04:36,076 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 109.65 -5880.7 12018 -17899 -17899 11.138 11.086 4.7604 5.4031e+05 2024-05-10 04:05:12,344 INFO [main.py:798]
{rank 0/64} MD step = 428200 step time: 00:00:00.405218 Performance: 35.543 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:05:18,933 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 111.25 -5656.2 12193 -17849 -17849 11.138 11.088 4.7622 5.4042e+05 2024-05-10 04:05:59,287 INFO [main.py:798]
{rank 0/64} MD step = 428300 step time: 00:00:00.373953 Performance: 35.543 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:06:05,925 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 110.56 -5579.1 12118 -17697 -17697 11.139 11.09 4.7648 5.4053e+05 2024-05-10 04:06:42,749 INFO [main.py:798]
{rank 0/64} MD step = 428400 step time: 00:00:00.367151 Performance: 35.544 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:06:49,965 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 111.26 -5651.8 12195 -17846 -17846 11.14 11.092 4.7666 5.4066e+05 2024-05-10 04:07:27,325 INFO [main.py:798]
{rank 0/64} MD step = 428500 step time: 00:00:00.349850 Performance: 35.545 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:07:35,205 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 111.35 -5609.2 12204 -17813 -17813 11.141 11.095 4.7684 5.4082e+05 2024-05-10 04:08:13,572 INFO [main.py:798]
{rank 0/64} MD step = 428600 step time: 00:00:00.350709 Performance: 35.545 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:08:21,666 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 110.09 -5760.1 12066 -17826 -17826 11.141 11.097 4.7715 5.4096e+05 2024-05-10 04:09:02,638 INFO [main.py:798]
{rank 0/64} MD step = 428700 step time: 00:00:00.387721 Performance: 35.545 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:09:08,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 428700 85740 111.26 -5937.3 12194 -18131 -18131 11.14 11.1 4.7744 5.4102e+05 2024-05-10 04:09:45,759 INFO [main.py:798]
{rank 0/64} MD step = 428800 step time: 00:00:00.386703 Performance: 35.546 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:09:50,444 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 109.46 -6204.3 11997 -18201 -18201 11.141 11.102 4.7758 5.4116e+05 2024-05-10 04:10:29,197 INFO [main.py:798]
{rank 0/64} MD step = 428900 step time: 00:00:00.414238 Performance: 35.547 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:10:36,462 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 110.61 -5537.7 12123 -17661 -17661 11.142 11.103 4.7775 5.4134e+05 2024-05-10 04:11:16,050 INFO [main.py:798]
{rank 0/64} MD step = 429000 step time: 00:00:00.356883 Performance: 35.547 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:11:22,999 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 110.23 -5647.5 12081 -17729 -17729 11.144 11.105 4.7785 5.4144e+05 2024-05-10 04:12:02,311 INFO [main.py:798]
{rank 0/64} MD step = 429100 step time: 00:00:00.366247 Performance: 35.548 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:12:10,010 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 110.13 -5465.9 12071 -17537 -17537 11.143 11.107 4.7807 5.4159e+05 2024-05-10 04:12:47,679 INFO [main.py:798]
{rank 0/64} MD step = 429200 step time: 00:00:00.372113 Performance: 35.548 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:12:56,119 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 109.6 -5839.3 12013 -17852 -17852 11.143 11.109 4.7827 5.4167e+05 2024-05-10 04:13:33,375 INFO [main.py:798]
{rank 0/64} MD step = 429300 step time: 00:00:00.400169 Performance: 35.549 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:13:40,937 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 111.73 -5477.1 12246 -17723 -17723 11.145 11.11 4.7842 5.4182e+05 2024-05-10 04:14:18,431 INFO [main.py:798]
{rank 0/64} MD step = 429400 step time: 00:00:00.415528 Performance: 35.549 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:14:32,288 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 109.19 -5657 11967 -17625 -17625 11.146 11.111 4.7855 5.4192e+05 2024-05-10 04:15:10,028 INFO [main.py:798]
{rank 0/64} MD step = 429500 step time: 00:00:00.409999 Performance: 35.549 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:15:18,065 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 109.14 -5675.3 11962 -17637 -17637 11.143 11.113 4.786 5.4204e+05 2024-05-10 04:15:56,710 INFO [main.py:798]
{rank 0/64} MD step = 429600 step time: 00:00:00.410256 Performance: 35.549 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:16:04,354 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 109.56 -5831.5 12008 -17839 -17839 11.145 11.117 4.7867 5.4217e+05 2024-05-10 04:16:40,379 INFO [main.py:798]
{rank 0/64} MD step = 429700 step time: 00:00:00.362002 Performance: 35.550 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:16:47,439 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 109.27 -5883.8 11976 -17860 -17860 11.145 11.117 4.7905 5.4231e+05 2024-05-10 04:17:23,037 INFO [main.py:798]
{rank 0/64} MD step = 429800 step time: 00:00:00.376356 Performance: 35.551 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:17:36,363 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 109.53 -5733.3 12004 -17738 -17738 11.146 11.119 4.7917 5.4245e+05 2024-05-10 04:18:12,581 INFO [main.py:798]
{rank 0/64} MD step = 429900 step time: 00:00:00.393650 Performance: 35.551 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:18:21,582 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 109.68 -5732.4 12021 -17753 -17753 11.146 11.121 4.7946 5.4257e+05 2024-05-10 04:19:01,155 INFO [main.py:798]
{rank 0/64} MD step = 430000 step time: 00:00:00.440141 Performance: 35.551 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:19:07,668 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 110.22 -5756.1 12080 -17836 -17836 11.147 11.124 4.7948 5.4272e+05 2024-05-10 04:19:44,818 INFO [main.py:798]
{rank 0/64} MD step = 430100 step time: 00:00:00.368490 Performance: 35.552 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:19:54,655 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 111.87 -5655.2 12261 -17917 -17917 11.147 11.125 4.7971 5.4284e+05 2024-05-10 04:20:32,632 INFO [main.py:798]
{rank 0/64} MD step = 430200 step time: 00:00:00.375243 Performance: 35.552 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:20:37,526 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 109.22 -6059.5 11970 -18030 -18030 11.15 11.129 4.7987 5.4294e+05 2024-05-10 04:21:16,306 INFO [main.py:798]
{rank 0/64} MD step = 430300 step time: 00:00:00.370229 Performance: 35.553 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:21:25,360 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 109.38 -5878.7 11988 -17867 -17867 11.15 11.129 4.8003 5.4309e+05 2024-05-10 04:22:04,937 INFO [main.py:798]
{rank 0/64} MD step = 430400 step time: 00:00:00.365734 Performance: 35.553 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:22:10,587 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 108.81 -5765.9 11925 -17691 -17691 11.15 11.132 4.8002 5.4322e+05 2024-05-10 04:22:48,606 INFO [main.py:798]
{rank 0/64} MD step = 430500 step time: 00:00:00.377687 Performance: 35.553 ns/day 0.675 hours/ns 2.057 steps/s 2024-05-10 04:22:57,448 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 108.38 -5804.1 11879 -17683 -17683 11.149 11.133 4.8013 5.4338e+05 2024-05-10 04:23:35,084 INFO [main.py:798]
{rank 0/64} MD step = 430600 step time: 00:00:00.388567 Performance: 35.554 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:23:42,867 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 110.3 -5635.4 12089 -17724 -17724 11.152 11.134 4.8044 5.4353e+05 2024-05-10 04:24:23,153 INFO [main.py:798]
{rank 0/64} MD step = 430700 step time: 00:00:00.428538 Performance: 35.554 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:24:31,498 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 109.11 -5859.4 11958 -17818 -17818 11.152 11.135 4.8045 5.4362e+05 2024-05-10 04:25:09,828 INFO [main.py:798]
{rank 0/64} MD step = 430800 step time: 00:00:00.394483 Performance: 35.554 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:25:17,000 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 111.81 -5530.1 12255 -17785 -17785 11.152 11.136 4.8077 5.4376e+05 2024-05-10 04:25:54,002 INFO [main.py:798]
{rank 0/64} MD step = 430900 step time: 00:00:00.385777 Performance: 35.555 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:26:00,892 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 108.36 -5829.8 11877 -17707 -17707 11.152 11.137 4.8103 5.4387e+05 2024-05-10 04:26:40,223 INFO [main.py:798]
{rank 0/64} MD step = 431000 step time: 00:00:00.417562 Performance: 35.555 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:26:50,358 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 110.12 -5573.9 12069 -17643 -17643 11.153 11.137 4.8112 5.4403e+05 2024-05-10 04:27:27,027 INFO [main.py:798]
{rank 0/64} MD step = 431100 step time: 00:00:00.372016 Performance: 35.556 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:27:34,222 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 108.15 -5773.5 11853 -17627 -17627 11.152 11.141 4.813 5.4418e+05 2024-05-10 04:28:11,534 INFO [main.py:798]
{rank 0/64} MD step = 431200 step time: 00:00:00.397911 Performance: 35.556 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:28:19,397 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 110.62 -5552.1 12124 -17676 -17676 11.151 11.146 4.816 5.443e+05 2024-05-10 04:28:56,584 INFO [main.py:798]
{rank 0/64} MD step = 431300 step time: 00:00:00.407505 Performance: 35.557 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:29:09,613 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 110.68 -5386.4 12131 -17517 -17517 11.152 11.146 4.8184 5.4444e+05 2024-05-10 04:29:47,286 INFO [main.py:798]
{rank 0/64} MD step = 431400 step time: 00:00:00.368746 Performance: 35.557 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:29:54,943 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 108.28 -5733.6 11868 -17601 -17601 11.152 11.149 4.8212 5.4457e+05 2024-05-10 04:30:32,333 INFO [main.py:798]
{rank 0/64} MD step = 431500 step time: 00:00:00.398277 Performance: 35.557 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:30:38,514 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 431500 86300 109.66 -5691.9 12019 -17711 -17711 11.152 11.152 4.8221 5.4468e+05 2024-05-10 04:31:20,634 INFO [main.py:798]
{rank 0/64} MD step = 431600 step time: 00:00:00.407081 Performance: 35.557 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:31:28,364 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 109.75 -5737.8 12028 -17766 -17766 11.15 11.154 4.8244 5.4484e+05 2024-05-10 04:32:05,184 INFO [main.py:798]
{rank 0/64} MD step = 431700 step time: 00:00:00.398346 Performance: 35.558 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:32:11,640 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 110.2 -5550.9 12078 -17629 -17629 11.153 11.155 4.8274 5.4492e+05 2024-05-10 04:32:50,543 INFO [main.py:798]
{rank 0/64} MD step = 431800 step time: 00:00:00.381663 Performance: 35.558 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:32:58,628 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 109.24 -5669.3 11973 -17642 -17642 11.153 11.156 4.8309 5.4503e+05 2024-05-10 04:33:34,313 INFO [main.py:798]
{rank 0/64} MD step = 431900 step time: 00:00:00.372481 Performance: 35.559 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:33:41,901 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 111.92 -5216.9 12267 -17483 -17483 11.151 11.156 4.834 5.4515e+05 2024-05-10 04:34:21,144 INFO [main.py:798]
{rank 0/64} MD step = 432000 step time: 00:00:00.453866 Performance: 35.560 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:34:30,094 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 110.93 -5435.8 12158 -17594 -17594 11.15 11.159 4.8354 5.4526e+05 2024-05-10 04:35:08,456 INFO [main.py:798]
{rank 0/64} MD step = 432100 step time: 00:00:00.387326 Performance: 35.560 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:35:15,137 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 109.99 -5581.5 12055 -17637 -17637 11.149 11.162 4.8367 5.4542e+05 2024-05-10 04:35:51,906 INFO [main.py:798]
{rank 0/64} MD step = 432200 step time: 00:00:00.439060 Performance: 35.561 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:35:58,429 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 109.43 -5585.5 11994 -17579 -17579 11.151 11.165 4.8387 5.4555e+05 2024-05-10 04:36:35,102 INFO [main.py:798]
{rank 0/64} MD step = 432300 step time: 00:00:00.380232 Performance: 35.562 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:36:42,186 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 109.27 -5501.7 11977 -17478 -17478 11.152 11.167 4.8402 5.4568e+05 2024-05-10 04:37:20,383 INFO [main.py:798]
{rank 0/64} MD step = 432400 step time: 00:00:00.354188 Performance: 35.562 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:37:27,638 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 109.82 -5439.5 12036 -17476 -17476 11.153 11.169 4.84 5.458e+05 2024-05-10 04:38:07,416 INFO [main.py:798]
{rank 0/64} MD step = 432500 step time: 00:00:00.342731 Performance: 35.562 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:38:15,246 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 111.48 -5285.5 12219 -17504 -17504 11.153 11.171 4.8408 5.4592e+05 2024-05-10 04:38:49,621 INFO [main.py:798]
{rank 0/64} MD step = 432600 step time: 00:00:00.323342 Performance: 35.563 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:38:58,252 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 110.4 -5477.3 12100 -17578 -17578 11.152 11.172 4.8418 5.4606e+05 2024-05-10 04:39:36,301 INFO [main.py:798]
{rank 0/64} MD step = 432700 step time: 00:00:00.383082 Performance: 35.564 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:39:42,376 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 110.35 -5666 12095 -17761 -17761 11.152 11.175 4.8434 5.4618e+05 2024-05-10 04:40:24,045 INFO [main.py:798]
{rank 0/64} MD step = 432800 step time: 00:00:00.366500 Performance: 35.564 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:40:30,638 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 109.44 -5641.1 11995 -17636 -17636 11.154 11.176 4.8462 5.463e+05 2024-05-10 04:41:08,707 INFO [main.py:798]
{rank 0/64} MD step = 432900 step time: 00:00:00.389765 Performance: 35.565 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:41:15,545 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 432900 86580 111.19 -5544.5 12187 -17731 -17731 11.154 11.177 4.8486 5.4642e+05 2024-05-10 04:41:53,898 INFO [main.py:798]
{rank 0/64} MD step = 433000 step time: 00:00:00.352137 Performance: 35.565 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:42:02,361 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 108.56 -5931.3 11898 -17829 -17829 11.156 11.178 4.8499 5.4653e+05 2024-05-10 04:42:39,410 INFO [main.py:798]
{rank 0/64} MD step = 433100 step time: 00:00:00.426680 Performance: 35.566 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:42:46,641 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 110.4 -5674.6 12100 -17775 -17775 11.157 11.179 4.8501 5.4666e+05 2024-05-10 04:43:23,012 INFO [main.py:798]
{rank 0/64} MD step = 433200 step time: 00:00:00.407768 Performance: 35.566 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:43:29,284 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 111.07 -5395.2 12174 -17569 -17569 11.157 11.178 4.8492 5.468e+05 2024-05-10 04:44:04,967 INFO [main.py:798]
{rank 0/64} MD step = 433300 step time: 00:00:00.376610 Performance: 35.568 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:44:11,774 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 111.33 -5360.4 12202 -17562 -17562 11.156 11.183 4.8508 5.4692e+05 2024-05-10 04:44:50,489 INFO [main.py:798]
{rank 0/64} MD step = 433400 step time: 00:00:00.356013 Performance: 35.568 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:45:01,560 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 433400 86680 109.9 -5612.6 12046 -17658 -17658 11.157 11.186 4.8518 5.4707e+05 2024-05-10 04:45:40,523 INFO [main.py:798]
{rank 0/64} MD step = 433500 step time: 00:00:00.378259 Performance: 35.568 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:45:47,245 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 110.41 -5553.7 12101 -17655 -17655 11.157 11.186 4.8545 5.4721e+05 2024-05-10 04:46:25,684 INFO [main.py:798]
{rank 0/64} MD step = 433600 step time: 00:00:00.356796 Performance: 35.568 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:46:32,737 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 110.81 -5718.9 12145 -17864 -17864 11.159 11.186 4.8555 5.473e+05 2024-05-10 04:47:10,508 INFO [main.py:798]
{rank 0/64} MD step = 433700 step time: 00:00:00.363841 Performance: 35.569 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:47:17,351 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 110.14 -5593.9 12071 -17665 -17665 11.16 11.187 4.8571 5.4745e+05 2024-05-10 04:47:55,265 INFO [main.py:798]
{rank 0/64} MD step = 433800 step time: 00:00:00.386503 Performance: 35.570 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:48:00,591 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 109.39 -5575.9 11990 -17565 -17565 11.161 11.188 4.8581 5.4759e+05 2024-05-10 04:48:40,382 INFO [main.py:798]
{rank 0/64} MD step = 433900 step time: 00:00:00.383195 Performance: 35.570 ns/day 0.675 hours/ns 2.058 steps/s 2024-05-10 04:48:48,022 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 108.67 -5645.2 11910 -17556 -17556 11.162 11.191 4.8602 5.477e+05 2024-05-10 04:49:24,399 INFO [main.py:798]
{rank 0/64} MD step = 434000 step time: 00:00:00.356674 Performance: 35.571 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:49:33,948 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434000 86800 109.9 -5403.3 12045 -17449 -17449 11.161 11.193 4.8602 5.4785e+05 2024-05-10 04:50:12,760 INFO [main.py:798]
{rank 0/64} MD step = 434100 step time: 00:00:00.365711 Performance: 35.571 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:50:20,929 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434100 86820 109.62 -5252.5 12014 -17267 -17267 11.162 11.196 4.8613 5.48e+05 2024-05-10 04:50:58,848 INFO [main.py:798]
{rank 0/64} MD step = 434200 step time: 00:00:00.374731 Performance: 35.572 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:51:05,327 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 111.32 -5364.2 12200 -17565 -17565 11.162 11.198 4.862 5.481e+05 2024-05-10 04:51:44,016 INFO [main.py:798]
{rank 0/64} MD step = 434300 step time: 00:00:00.402621 Performance: 35.572 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:51:49,286 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 434300 86860 111.14 -5285.9 12181 -17467 -17467 11.162 11.198 4.8626 5.4823e+05 2024-05-10 04:52:27,363 INFO [main.py:798]
{rank 0/64} MD step = 434400 step time: 00:00:00.369394 Performance: 35.573 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:52:35,168 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 109.65 -5513.9 12018 -17532 -17532 11.164 11.199 4.8616 5.4836e+05 2024-05-10 04:53:11,419 INFO [main.py:798]
{rank 0/64} MD step = 434500 step time: 00:00:00.391091 Performance: 35.574 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:53:17,297 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 110.03 -5412.1 12060 -17472 -17472 11.165 11.201 4.8617 5.4848e+05 2024-05-10 04:53:56,155 INFO [main.py:798]
{rank 0/64} MD step = 434600 step time: 00:00:00.371549 Performance: 35.574 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:54:03,606 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 109.35 -5661.9 11985 -17647 -17647 11.164 11.204 4.864 5.4856e+05 2024-05-10 04:54:43,994 INFO [main.py:798]
{rank 0/64} MD step = 434700 step time: 00:00:00.375650 Performance: 35.575 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:54:51,121 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 109.71 -5443.6 12024 -17468 -17468 11.165 11.205 4.8655 5.487e+05 2024-05-10 04:55:26,736 INFO [main.py:798]
{rank 0/64} MD step = 434800 step time: 00:00:00.409453 Performance: 35.576 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:55:33,264 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 109.51 -5606.2 12002 -17608 -17608 11.167 11.208 4.8678 5.4881e+05 2024-05-10 04:56:11,215 INFO [main.py:798]
{rank 0/64} MD step = 434900 step time: 00:00:00.389124 Performance: 35.576 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:56:18,668 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 110.9 -5538.2 12155 -17693 -17693 11.165 11.21 4.8686 5.4889e+05 2024-05-10 04:56:57,045 INFO [main.py:798]
{rank 0/64} MD step = 435000 step time: 00:00:00.394863 Performance: 35.577 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:57:03,967 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 111.1 -5420.5 12177 -17598 -17598 11.166 11.211 4.8715 5.4904e+05 2024-05-10 04:57:42,561 INFO [main.py:798]
{rank 0/64} MD step = 435100 step time: 00:00:00.349390 Performance: 35.577 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:57:49,318 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 109.42 -5608.3 11992 -17601 -17601 11.166 11.214 4.8712 5.4915e+05 2024-05-10 04:58:26,253 INFO [main.py:798]
{rank 0/64} MD step = 435200 step time: 00:00:00.328113 Performance: 35.578 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:58:35,221 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 110.47 -5481.7 12108 -17590 -17590 11.166 11.218 4.8735 5.4927e+05 2024-05-10 04:59:13,854 INFO [main.py:798]
{rank 0/64} MD step = 435300 step time: 00:00:00.345933 Performance: 35.578 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 04:59:19,727 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 110.68 -5354 12131 -17485 -17485 11.166 11.22 4.8754 5.4938e+05 2024-05-10 04:59:59,896 INFO [main.py:798]
{rank 0/64} MD step = 435400 step time: 00:00:00.377606 Performance: 35.579 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 05:00:04,562 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435400 87080 110.93 -5669.4 12158 -17827 -17827 11.166 11.223 4.8772 5.4947e+05 2024-05-10 05:00:44,970 INFO [main.py:798]
{rank 0/64} MD step = 435500 step time: 00:00:00.392995 Performance: 35.579 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 05:00:52,475 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435500 87100 108.06 -5980.8 11844 -17824 -17824 11.166 11.225 4.8801 5.4961e+05 2024-05-10 05:01:30,235 INFO [main.py:798]
{rank 0/64} MD step = 435600 step time: 00:00:00.384018 Performance: 35.580 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 05:01:36,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 435600 87120 110.16 -5581.5 12073 -17655 -17655 11.167 11.23 4.881 5.4973e+05 2024-05-10 05:02:14,146 INFO [main.py:798]
{rank 0/64} MD step = 435700 step time: 00:00:00.385584 Performance: 35.581 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 05:02:19,619 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 110.49 -5485.2 12110 -17595 -17595 11.169 11.232 4.8834 5.4987e+05 2024-05-10 05:02:57,919 INFO [main.py:798]
{rank 0/64} MD step = 435800 step time: 00:00:00.381625 Performance: 35.581 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 05:03:14,766 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 109.89 -5532.4 12044 -17576 -17576 11.168 11.233 4.8843 5.5e+05 2024-05-10 05:03:54,015 INFO [main.py:798]
{rank 0/64} MD step = 435900 step time: 00:00:00.427188 Performance: 35.580 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 05:04:02,080 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 111.98 -5356.3 12273 -17630 -17630 11.168 11.235 4.8843 5.5011e+05 2024-05-10 05:04:38,873 INFO [main.py:798]
{rank 0/64} MD step = 436000 step time: 00:00:00.359916 Performance: 35.581 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 05:04:47,182 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 111.24 -5834.1 12193 -18027 -18027 11.168 11.237 4.8848 5.5027e+05 2024-05-10 05:05:22,940 INFO [main.py:798]
{rank 0/64} MD step = 436100 step time: 00:00:00.388503 Performance: 35.581 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 05:05:32,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 436100 87220 108.99 -5920.3 11946 -17866 -17866 11.168 11.238 4.8851 5.5037e+05 2024-05-10 05:06:09,646 INFO [main.py:798]
{rank 0/64} MD step = 436200 step time: 00:00:00.399530 Performance: 35.582 ns/day 0.675 hours/ns 2.059 steps/s 2024-05-10 05:06:16,503 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 110.37 -5742.2 12097 -17839 -17839 11.166 11.239 4.885 5.5049e+05 2024-05-10 05:06:53,572 INFO [main.py:798]
{rank 0/64} MD step = 436300 step time: 00:00:00.394067 Performance: 35.583 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:07:01,057 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 110.27 -5643.6 12086 -17730 -17730 11.166 11.242 4.8852 5.506e+05 2024-05-10 05:07:40,384 INFO [main.py:798]
{rank 0/64} MD step = 436400 step time: 00:00:00.404162 Performance: 35.583 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:07:47,795 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 112.88 -5300.8 12372 -17673 -17673 11.167 11.244 4.8872 5.5071e+05 2024-05-10 05:08:25,372 INFO [main.py:798]
{rank 0/64} MD step = 436500 step time: 00:00:00.412864 Performance: 35.583 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:08:34,174 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 109.86 -5762.1 12040 -17802 -17802 11.167 11.245 4.8887 5.5086e+05 2024-05-10 05:09:10,986 INFO [main.py:798]
{rank 0/64} MD step = 436600 step time: 00:00:00.388328 Performance: 35.584 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:09:23,668 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 112.2 -5526.3 12297 -17823 -17823 11.168 11.246 4.8893 5.5095e+05 2024-05-10 05:10:00,385 INFO [main.py:798]
{rank 0/64} MD step = 436700 step time: 00:00:00.384480 Performance: 35.584 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:10:10,614 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 110.67 -5594.3 12129 -17724 -17724 11.17 11.249 4.8904 5.5109e+05 2024-05-10 05:10:46,593 INFO [main.py:798]
{rank 0/64} MD step = 436800 step time: 00:00:00.421104 Performance: 35.584 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:10:54,163 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 109.58 -5567.9 12010 -17578 -17578 11.172 11.25 4.8911 5.5122e+05 2024-05-10 05:11:31,797 INFO [main.py:798]
{rank 0/64} MD step = 436900 step time: 00:00:00.374257 Performance: 35.585 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:11:39,344 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 110.07 -5579.2 12063 -17643 -17643 11.173 11.253 4.8917 5.5133e+05 2024-05-10 05:12:16,690 INFO [main.py:798]
{rank 0/64} MD step = 437000 step time: 00:00:00.352139 Performance: 35.585 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:12:22,691 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 108.86 -5705.1 11931 -17636 -17636 11.174 11.255 4.8935 5.5146e+05 2024-05-10 05:13:03,471 INFO [main.py:798]
{rank 0/64} MD step = 437100 step time: 00:00:00.391520 Performance: 35.586 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:13:13,181 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 437100 87420 109.23 -5825 11972 -17797 -17797 11.174 11.258 4.8951 5.5156e+05 2024-05-10 05:13:52,276 INFO [main.py:798]
{rank 0/64} MD step = 437200 step time: 00:00:00.393856 Performance: 35.586 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:14:06,592 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 109.19 -5668.1 11968 -17636 -17636 11.174 11.261 4.8978 5.517e+05 2024-05-10 05:14:45,135 INFO [main.py:798]
{rank 0/64} MD step = 437300 step time: 00:00:00.423780 Performance: 35.585 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:14:56,892 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 109.36 -5818.9 11986 -17805 -17805 11.175 11.262 4.9011 5.5183e+05 2024-05-10 05:15:32,136 INFO [main.py:798]
{rank 0/64} MD step = 437400 step time: 00:00:00.348980 Performance: 35.585 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:15:39,645 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 110.77 -5633.7 12140 -17774 -17774 11.175 11.264 4.9028 5.5196e+05 2024-05-10 05:16:16,879 INFO [main.py:798]
{rank 0/64} MD step = 437500 step time: 00:00:00.360317 Performance: 35.586 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:16:21,666 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 108.64 -5676.8 11907 -17584 -17584 11.175 11.266 4.9051 5.5206e+05 2024-05-10 05:16:59,859 INFO [main.py:798]
{rank 0/64} MD step = 437600 step time: 00:00:00.402407 Performance: 35.587 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:17:06,106 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 109.6 -5686.6 12012 -17699 -17699 11.175 11.268 4.9068 5.5219e+05 2024-05-10 05:17:45,525 INFO [main.py:798]
{rank 0/64} MD step = 437700 step time: 00:00:00.410507 Performance: 35.587 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:17:52,435 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 110.39 -5618.7 12099 -17718 -17718 11.174 11.271 4.9102 5.5232e+05 2024-05-10 05:18:30,097 INFO [main.py:798]
{rank 0/64} MD step = 437800 step time: 00:00:00.387814 Performance: 35.588 ns/day 0.674 hours/ns 2.059 steps/s 2024-05-10 05:18:37,539 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 109.97 -5545.3 12052 -17598 -17598 11.174 11.274 4.9112 5.5241e+05 2024-05-10 05:19:14,758 INFO [main.py:798]
{rank 0/64} MD step = 437900 step time: 00:00:00.368387 Performance: 35.589 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:19:23,159 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 112.15 -5348.5 12292 -17640 -17640 11.175 11.276 4.9147 5.5255e+05 2024-05-10 05:20:02,102 INFO [main.py:798]
{rank 0/64} MD step = 438000 step time: 00:00:00.369516 Performance: 35.589 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:20:10,686 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 110.58 -5554.6 12120 -17674 -17674 11.176 11.278 4.916 5.5265e+05 2024-05-10 05:20:50,376 INFO [main.py:798]
{rank 0/64} MD step = 438100 step time: 00:00:00.392156 Performance: 35.589 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:20:59,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438100 87620 109.68 -5487.5 12022 -17509 -17509 11.177 11.281 4.9195 5.5281e+05 2024-05-10 05:21:35,687 INFO [main.py:798]
{rank 0/64} MD step = 438200 step time: 00:00:00.361106 Performance: 35.589 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:21:42,558 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 110.1 -5506.5 12067 -17574 -17574 11.177 11.282 4.9203 5.5291e+05 2024-05-10 05:22:20,039 INFO [main.py:798]
{rank 0/64} MD step = 438300 step time: 00:00:00.354064 Performance: 35.590 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:22:28,315 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 111.9 -5505.1 12264 -17769 -17769 11.179 11.284 4.9223 5.5303e+05 2024-05-10 05:23:09,901 INFO [main.py:798]
{rank 0/64} MD step = 438400 step time: 00:00:00.410987 Performance: 35.590 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:23:15,263 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438400 87680 109.5 -5563.4 12001 -17565 -17565 11.18 11.287 4.9226 5.5317e+05 2024-05-10 05:23:53,862 INFO [main.py:798]
{rank 0/64} MD step = 438500 step time: 00:00:00.365930 Performance: 35.591 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:24:03,274 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 109.66 -5542.6 12019 -17562 -17562 11.18 11.289 4.9243 5.5329e+05 2024-05-10 05:24:41,077 INFO [main.py:798]
{rank 0/64} MD step = 438600 step time: 00:00:00.360669 Performance: 35.591 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:24:47,062 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 438600 87720 110.83 -5366.4 12147 -17513 -17513 11.183 11.291 4.9267 5.534e+05 2024-05-10 05:25:24,981 INFO [main.py:798]
{rank 0/64} MD step = 438700 step time: 00:00:00.391025 Performance: 35.592 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:25:30,823 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 110.16 -5532.9 12073 -17606 -17606 11.184 11.292 4.9301 5.535e+05 2024-05-10 05:26:13,209 INFO [main.py:798]
{rank 0/64} MD step = 438800 step time: 00:00:00.410737 Performance: 35.592 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:26:20,727 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 108.91 -5665.7 11937 -17602 -17602 11.185 11.293 4.9328 5.5365e+05 2024-05-10 05:26:57,204 INFO [main.py:798]
{rank 0/64} MD step = 438900 step time: 00:00:00.350229 Performance: 35.592 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:27:00,841 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 110.52 -5468.4 12113 -17581 -17581 11.185 11.294 4.934 5.5381e+05 2024-05-10 05:27:40,380 INFO [main.py:798]
{rank 0/64} MD step = 439000 step time: 00:00:00.371692 Performance: 35.593 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:27:48,206 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 107.79 -5768.9 11814 -17583 -17583 11.185 11.295 4.9366 5.5391e+05 2024-05-10 05:28:24,412 INFO [main.py:798]
{rank 0/64} MD step = 439100 step time: 00:00:00.373782 Performance: 35.594 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:28:31,940 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 110.06 -5396.4 12063 -17459 -17459 11.184 11.298 4.9387 5.5406e+05 2024-05-10 05:29:09,485 INFO [main.py:798]
{rank 0/64} MD step = 439200 step time: 00:00:00.361718 Performance: 35.595 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:29:16,127 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 110.99 -5674.2 12164 -17839 -17839 11.186 11.298 4.9402 5.5419e+05 2024-05-10 05:29:55,929 INFO [main.py:798]
{rank 0/64} MD step = 439300 step time: 00:00:00.444748 Performance: 35.595 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:30:08,473 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 108.92 -5667.9 11937 -17605 -17605 11.187 11.299 4.9418 5.5429e+05 2024-05-10 05:30:46,231 INFO [main.py:798]
{rank 0/64} MD step = 439400 step time: 00:00:00.397346 Performance: 35.595 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:30:53,839 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 110.34 -5300.4 12093 -17393 -17393 11.189 11.301 4.9447 5.5446e+05 2024-05-10 05:31:31,487 INFO [main.py:798]
{rank 0/64} MD step = 439500 step time: 00:00:00.398425 Performance: 35.595 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:31:42,999 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 110.87 -5413.2 12151 -17565 -17565 11.191 11.302 4.9455 5.5455e+05 2024-05-10 05:32:19,917 INFO [main.py:798]
{rank 0/64} MD step = 439600 step time: 00:00:00.424283 Performance: 35.595 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:32:30,307 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 110.69 -5255.1 12132 -17387 -17387 11.19 11.304 4.9485 5.547e+05 2024-05-10 05:33:07,616 INFO [main.py:798]
{rank 0/64} MD step = 439700 step time: 00:00:00.375223 Performance: 35.595 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:33:14,715 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 108.34 -5354.4 11874 -17228 -17228 11.193 11.305 4.9497 5.5483e+05 2024-05-10 05:33:55,172 INFO [main.py:798]
{rank 0/64} MD step = 439800 step time: 00:00:00.377528 Performance: 35.596 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:34:02,763 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 108.72 -5380.3 11915 -17296 -17296 11.193 11.307 4.9506 5.5492e+05 2024-05-10 05:34:39,992 INFO [main.py:798]
{rank 0/64} MD step = 439900 step time: 00:00:00.399036 Performance: 35.596 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:34:46,816 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 110.69 -5254.1 12132 -17386 -17386 11.194 11.309 4.9518 5.5505e+05 2024-05-10 05:35:24,732 INFO [main.py:798]
{rank 0/64} MD step = 440000 step time: 00:00:00.400478 Performance: 35.597 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:35:32,652 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 109.28 -5399.8 11977 -17377 -17377 11.193 11.311 4.9533 5.552e+05 2024-05-10 05:36:11,249 INFO [main.py:798]
{rank 0/64} MD step = 440100 step time: 00:00:00.380031 Performance: 35.597 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:36:17,423 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 440100 88020 108.07 -5613.9 11845 -17458 -17458 11.193 11.313 4.9536 5.5531e+05 2024-05-10 05:36:55,546 INFO [main.py:798]
{rank 0/64} MD step = 440200 step time: 00:00:00.369997 Performance: 35.598 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:37:02,810 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 109.97 -5372.3 12052 -17425 -17425 11.193 11.314 4.9554 5.5541e+05 2024-05-10 05:37:39,701 INFO [main.py:798]
{rank 0/64} MD step = 440300 step time: 00:00:00.380569 Performance: 35.599 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:37:46,559 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 111.85 -5103.8 12259 -17363 -17363 11.192 11.313 4.9587 5.5556e+05 2024-05-10 05:38:25,481 INFO [main.py:798]
{rank 0/64} MD step = 440400 step time: 00:00:00.370074 Performance: 35.599 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:38:34,812 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 109.68 -5529.1 12021 -17550 -17550 11.193 11.315 4.9626 5.5563e+05 2024-05-10 05:39:12,295 INFO [main.py:798]
{rank 0/64} MD step = 440500 step time: 00:00:00.423644 Performance: 35.599 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:39:21,062 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 109.85 -5034.6 12040 -17074 -17074 11.193 11.317 4.9645 5.5576e+05 2024-05-10 05:39:58,192 INFO [main.py:798]
{rank 0/64} MD step = 440600 step time: 00:00:00.378025 Performance: 35.600 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:40:15,963 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 108.89 -5332 11935 -17267 -17267 11.194 11.319 4.9673 5.5589e+05 2024-05-10 05:40:52,928 INFO [main.py:798]
{rank 0/64} MD step = 440700 step time: 00:00:00.387897 Performance: 35.599 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:40:58,145 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 109.34 -5282 11984 -17266 -17266 11.194 11.321 4.9698 5.5595e+05 2024-05-10 05:41:37,330 INFO [main.py:798]
{rank 0/64} MD step = 440800 step time: 00:00:00.399178 Performance: 35.599 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:41:46,281 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 111.17 -5313 12185 -17498 -17498 11.195 11.322 4.972 5.5607e+05 2024-05-10 05:42:24,564 INFO [main.py:798]
{rank 0/64} MD step = 440900 step time: 00:00:00.398948 Performance: 35.600 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:42:31,359 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 110.86 -5276.3 12150 -17426 -17426 11.195 11.323 4.9731 5.5617e+05 2024-05-10 05:43:10,941 INFO [main.py:798]
{rank 0/64} MD step = 441000 step time: 00:00:00.387601 Performance: 35.600 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:43:20,833 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 110.24 -5409.7 12083 -17492 -17492 11.196 11.324 4.9734 5.5629e+05 2024-05-10 05:43:58,161 INFO [main.py:798]
{rank 0/64} MD step = 441100 step time: 00:00:00.379298 Performance: 35.600 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:44:05,899 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 108.8 -5521.2 11925 -17446 -17446 11.197 11.326 4.9755 5.5641e+05 2024-05-10 05:44:43,643 INFO [main.py:798]
{rank 0/64} MD step = 441200 step time: 00:00:00.413031 Performance: 35.601 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:44:51,101 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441200 88240 110.16 -5429.5 12074 -17503 -17503 11.2 11.327 4.9781 5.5655e+05 2024-05-10 05:45:27,715 INFO [main.py:798]
{rank 0/64} MD step = 441300 step time: 00:00:00.391418 Performance: 35.601 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:45:34,543 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 110.2 -5294.7 12078 -17373 -17373 11.198 11.33 4.9795 5.5668e+05 2024-05-10 05:46:15,216 INFO [main.py:798]
{rank 0/64} MD step = 441400 step time: 00:00:00.392448 Performance: 35.602 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:46:21,977 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 109.2 -5600.2 11968 -17568 -17568 11.2 11.333 4.982 5.5678e+05 2024-05-10 05:46:58,459 INFO [main.py:798]
{rank 0/64} MD step = 441500 step time: 00:00:00.385171 Performance: 35.603 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:47:05,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 441500 88300 111.1 -5307.9 12177 -17484 -17484 11.199 11.335 4.9852 5.569e+05 2024-05-10 05:47:41,487 INFO [main.py:798]
{rank 0/64} MD step = 441600 step time: 00:00:00.327931 Performance: 35.603 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:47:52,116 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 112.21 -5099.6 12299 -17398 -17398 11.201 11.337 4.9863 5.5698e+05 2024-05-10 05:48:37,852 INFO [main.py:798]
{rank 0/64} MD step = 441700 step time: 00:00:00.327416 Performance: 35.602 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:48:45,985 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 110.38 -5275.4 12098 -17374 -17374 11.202 11.338 4.9889 5.5713e+05 2024-05-10 05:49:23,444 INFO [main.py:798]
{rank 0/64} MD step = 441800 step time: 00:00:00.345784 Performance: 35.603 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:49:33,406 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 109.38 -5390.3 11988 -17379 -17379 11.203 11.339 4.9904 5.5725e+05 2024-05-10 05:50:10,788 INFO [main.py:798]
{rank 0/64} MD step = 441900 step time: 00:00:00.387449 Performance: 35.603 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:50:18,595 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 110.85 -5219.3 12149 -17368 -17368 11.204 11.341 4.9925 5.5737e+05 2024-05-10 05:50:55,901 INFO [main.py:798]
{rank 0/64} MD step = 442000 step time: 00:00:00.361373 Performance: 35.603 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:51:01,106 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 111.1 -5156.5 12177 -17334 -17334 11.205 11.344 4.9959 5.5746e+05 2024-05-10 05:51:43,888 INFO [main.py:798]
{rank 0/64} MD step = 442100 step time: 00:00:00.402922 Performance: 35.603 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:51:53,897 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 442100 88420 110.92 -5194 12157 -17351 -17351 11.204 11.345 4.9981 5.5761e+05 2024-05-10 05:52:32,175 INFO [main.py:798]
{rank 0/64} MD step = 442200 step time: 00:00:00.402695 Performance: 35.604 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:52:36,749 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 110.7 -5058.4 12132 -17191 -17191 11.204 11.347 5.0003 5.5773e+05 2024-05-10 05:53:15,876 INFO [main.py:798]
{rank 0/64} MD step = 442300 step time: 00:00:00.374013 Performance: 35.604 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:53:23,676 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 110.04 -5112.3 12060 -17172 -17172 11.205 11.349 5.0009 5.5785e+05 2024-05-10 05:54:00,495 INFO [main.py:798]
{rank 0/64} MD step = 442400 step time: 00:00:00.391689 Performance: 35.605 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:54:08,806 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 110.75 -4953.5 12138 -17092 -17092 11.204 11.352 5.0043 5.5799e+05 2024-05-10 05:54:47,136 INFO [main.py:798]
{rank 0/64} MD step = 442500 step time: 00:00:00.333459 Performance: 35.605 ns/day 0.674 hours/ns 2.060 steps/s 2024-05-10 05:54:53,139 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 110.37 -4978.7 12097 -17076 -17076 11.207 11.354 5.0034 5.581e+05 2024-05-10 05:55:31,920 INFO [main.py:798]
{rank 0/64} MD step = 442600 step time: 00:00:00.343144 Performance: 35.606 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 05:55:39,562 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 109.23 -5238.3 11971 -17210 -17210 11.206 11.358 5.0045 5.5824e+05 2024-05-10 05:56:16,960 INFO [main.py:798]
{rank 0/64} MD step = 442700 step time: 00:00:00.347934 Performance: 35.607 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 05:56:25,364 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 111.27 -5036.8 12195 -17232 -17232 11.206 11.36 5.0058 5.5834e+05 2024-05-10 05:57:05,234 INFO [main.py:798]
{rank 0/64} MD step = 442800 step time: 00:00:00.361132 Performance: 35.607 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 05:57:13,024 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 109.74 -5203.3 12027 -17230 -17230 11.208 11.361 5.0081 5.5843e+05 2024-05-10 05:57:50,815 INFO [main.py:798]
{rank 0/64} MD step = 442900 step time: 00:00:00.364308 Performance: 35.607 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 05:57:58,522 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 110.27 -5066.3 12086 -17153 -17153 11.209 11.364 5.0073 5.5856e+05 2024-05-10 05:58:36,614 INFO [main.py:798]
{rank 0/64} MD step = 443000 step time: 00:00:00.363397 Performance: 35.607 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 05:58:44,465 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 110.53 -5180.6 12114 -17295 -17295 11.209 11.364 5.0087 5.587e+05 2024-05-10 05:59:21,462 INFO [main.py:798]
{rank 0/64} MD step = 443100 step time: 00:00:00.343681 Performance: 35.608 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 05:59:29,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443100 88620 111.2 -4834.6 12188 -17023 -17023 11.208 11.367 5.0101 5.5887e+05 2024-05-10 06:00:06,774 INFO [main.py:798]
{rank 0/64} MD step = 443200 step time: 00:00:00.340806 Performance: 35.609 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:00:13,774 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 443200 88640 110.78 -5061.8 12141 -17203 -17203 11.208 11.371 5.0111 5.5897e+05 2024-05-10 06:00:53,473 INFO [main.py:798]
{rank 0/64} MD step = 443300 step time: 00:00:00.353066 Performance: 35.609 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:01:01,618 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 111 -5105 12165 -17270 -17270 11.208 11.372 5.0115 5.5907e+05 2024-05-10 06:01:39,202 INFO [main.py:798]
{rank 0/64} MD step = 443400 step time: 00:00:00.344540 Performance: 35.609 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:01:48,460 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 110.81 -4808.8 12144 -16953 -16953 11.208 11.372 5.0137 5.5922e+05 2024-05-10 06:02:28,159 INFO [main.py:798]
{rank 0/64} MD step = 443500 step time: 00:00:00.367160 Performance: 35.609 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:02:36,025 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 107.97 -5401.1 11834 -17235 -17235 11.208 11.373 5.0174 5.593e+05 2024-05-10 06:03:13,885 INFO [main.py:798]
{rank 0/64} MD step = 443600 step time: 00:00:00.353818 Performance: 35.610 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:03:26,204 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 107.72 -5358.4 11806 -17164 -17164 11.21 11.374 5.0166 5.5942e+05 2024-05-10 06:04:03,703 INFO [main.py:798]
{rank 0/64} MD step = 443700 step time: 00:00:00.364296 Performance: 35.610 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:04:14,756 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 110.29 -5223.4 12088 -17312 -17312 11.212 11.377 5.0177 5.5952e+05 2024-05-10 06:04:52,962 INFO [main.py:798]
{rank 0/64} MD step = 443800 step time: 00:00:00.373680 Performance: 35.609 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:05:00,233 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 108.86 -5296.7 11931 -17228 -17228 11.213 11.379 5.0189 5.5966e+05 2024-05-10 06:05:38,080 INFO [main.py:798]
{rank 0/64} MD step = 443900 step time: 00:00:00.362653 Performance: 35.610 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:05:45,865 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 109.82 -5022.1 12036 -17058 -17058 11.215 11.379 5.0202 5.5983e+05 2024-05-10 06:06:22,274 INFO [main.py:798]
{rank 0/64} MD step = 444000 step time: 00:00:00.382388 Performance: 35.611 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:06:30,607 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 110.6 -5314.9 12122 -17437 -17437 11.217 11.38 5.0214 5.5985e+05 2024-05-10 06:07:07,134 INFO [main.py:798]
{rank 0/64} MD step = 444100 step time: 00:00:00.399171 Performance: 35.611 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:07:13,785 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 109.51 -5366.9 12002 -17369 -17369 11.215 11.382 5.0229 5.6001e+05 2024-05-10 06:07:52,680 INFO [main.py:798]
{rank 0/64} MD step = 444200 step time: 00:00:00.365097 Performance: 35.612 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:07:59,430 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 444200 88840 109.04 -5251.2 11951 -17203 -17203 11.216 11.384 5.0253 5.6014e+05 2024-05-10 06:08:36,616 INFO [main.py:798]
{rank 0/64} MD step = 444300 step time: 00:00:00.342686 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:08:46,753 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 108.97 -5299.8 11943 -17243 -17243 11.217 11.388 5.0258 5.6026e+05 2024-05-10 06:09:24,093 INFO [main.py:798]
{rank 0/64} MD step = 444400 step time: 00:00:00.336565 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:09:34,521 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 110.73 -5107.1 12136 -17243 -17243 11.219 11.391 5.0265 5.6037e+05 2024-05-10 06:10:11,318 INFO [main.py:798]
{rank 0/64} MD step = 444500 step time: 00:00:00.405892 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:10:22,910 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 109.72 -5456.1 12026 -17482 -17482 11.221 11.394 5.0285 5.605e+05 2024-05-10 06:10:59,495 INFO [main.py:798]
{rank 0/64} MD step = 444600 step time: 00:00:00.381573 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:11:15,568 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 107.64 -5662.7 11797 -17460 -17460 11.222 11.396 5.0296 5.6057e+05 2024-05-10 06:11:54,523 INFO [main.py:798]
{rank 0/64} MD step = 444700 step time: 00:00:00.386933 Performance: 35.612 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:12:02,889 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 110.41 -5223.2 12101 -17324 -17324 11.223 11.396 5.0325 5.6074e+05 2024-05-10 06:12:41,906 INFO [main.py:798]
{rank 0/64} MD step = 444800 step time: 00:00:00.363702 Performance: 35.612 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:12:53,940 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 109.65 -5282.4 12018 -17300 -17300 11.223 11.399 5.0338 5.6083e+05 2024-05-10 06:13:30,933 INFO [main.py:798]
{rank 0/64} MD step = 444900 step time: 00:00:00.351783 Performance: 35.612 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:13:39,910 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 110.11 -5340.7 12069 -17409 -17409 11.225 11.4 5.0375 5.6092e+05 2024-05-10 06:14:17,148 INFO [main.py:798]
{rank 0/64} MD step = 445000 step time: 00:00:00.340568 Performance: 35.612 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:14:24,324 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445000 89000 110.03 -5310.1 12060 -17370 -17370 11.227 11.404 5.0406 5.6105e+05 2024-05-10 06:15:03,803 INFO [main.py:798]
{rank 0/64} MD step = 445100 step time: 00:00:00.425181 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:15:17,356 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 445100 89020 111.53 -4971.3 12224 -17195 -17195 11.227 11.406 5.0432 5.6116e+05 2024-05-10 06:15:53,206 INFO [main.py:798]
{rank 0/64} MD step = 445200 step time: 00:00:00.393356 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:16:00,811 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 110.5 -5147.9 12111 -17259 -17259 11.227 11.409 5.0452 5.6126e+05 2024-05-10 06:16:37,915 INFO [main.py:798]
{rank 0/64} MD step = 445300 step time: 00:00:00.393402 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:16:44,748 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 110.67 -5025.6 12130 -17156 -17156 11.228 11.41 5.0467 5.6138e+05 2024-05-10 06:17:23,936 INFO [main.py:798]
{rank 0/64} MD step = 445400 step time: 00:00:00.371242 Performance: 35.614 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:17:42,869 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 110.68 -5220.2 12131 -17351 -17351 11.229 11.412 5.0489 5.6147e+05 2024-05-10 06:18:18,968 INFO [main.py:798]
{rank 0/64} MD step = 445500 step time: 00:00:00.370048 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:18:26,365 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 109.81 -5214.5 12035 -17250 -17250 11.23 11.415 5.0508 5.6162e+05 2024-05-10 06:19:03,580 INFO [main.py:798]
{rank 0/64} MD step = 445600 step time: 00:00:00.378891 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:19:10,341 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 107.86 -5339.5 11822 -17161 -17161 11.231 11.416 5.0533 5.617e+05 2024-05-10 06:19:48,385 INFO [main.py:798]
{rank 0/64} MD step = 445700 step time: 00:00:00.365673 Performance: 35.614 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:20:06,327 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 110.27 -4996.9 12085 -17082 -17082 11.233 11.419 5.054 5.6184e+05 2024-05-10 06:20:42,806 INFO [main.py:798]
{rank 0/64} MD step = 445800 step time: 00:00:00.347221 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:20:51,980 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 109.64 -5200.4 12016 -17217 -17217 11.234 11.419 5.0568 5.6197e+05 2024-05-10 06:21:29,198 INFO [main.py:798]
{rank 0/64} MD step = 445900 step time: 00:00:00.362997 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:21:43,229 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 110.29 -5287.5 12087 -17375 -17375 11.234 11.422 5.0586 5.6207e+05 2024-05-10 06:22:23,155 INFO [main.py:798]
{rank 0/64} MD step = 446000 step time: 00:00:00.358702 Performance: 35.612 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:22:30,692 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 109.05 -5436.2 11952 -17388 -17388 11.233 11.424 5.0614 5.622e+05 2024-05-10 06:23:08,094 INFO [main.py:798]
{rank 0/64} MD step = 446100 step time: 00:00:00.349457 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:23:16,213 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 109.36 -5487.4 11986 -17474 -17474 11.234 11.427 5.0634 5.6233e+05 2024-05-10 06:23:54,503 INFO [main.py:798]
{rank 0/64} MD step = 446200 step time: 00:00:00.409876 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:24:04,764 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 109.36 -5432 11986 -17418 -17418 11.237 11.43 5.0643 5.6246e+05 2024-05-10 06:24:43,125 INFO [main.py:798]
{rank 0/64} MD step = 446300 step time: 00:00:00.376344 Performance: 35.613 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:24:49,184 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 110.65 -4948.2 12128 -17076 -17076 11.238 11.433 5.0657 5.6262e+05 2024-05-10 06:25:25,186 INFO [main.py:798]
{rank 0/64} MD step = 446400 step time: 00:00:00.330163 Performance: 35.614 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:25:30,986 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 109.46 -5244 11997 -17241 -17241 11.24 11.435 5.0672 5.6274e+05 2024-05-10 06:26:08,950 INFO [main.py:798]
{rank 0/64} MD step = 446500 step time: 00:00:00.391087 Performance: 35.615 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:26:17,297 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 109.62 -5118.6 12014 -17133 -17133 11.239 11.438 5.0669 5.6288e+05 2024-05-10 06:26:57,749 INFO [main.py:798]
{rank 0/64} MD step = 446600 step time: 00:00:00.409090 Performance: 35.615 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:27:08,908 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 109.88 -5323.9 12043 -17367 -17367 11.239 11.441 5.0706 5.6298e+05 2024-05-10 06:27:46,392 INFO [main.py:798]
{rank 0/64} MD step = 446700 step time: 00:00:00.391109 Performance: 35.615 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:27:54,355 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 110.58 -5108.1 12120 -17228 -17228 11.239 11.442 5.0715 5.6309e+05 2024-05-10 06:28:31,554 INFO [main.py:798]
{rank 0/64} MD step = 446800 step time: 00:00:00.396703 Performance: 35.616 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:28:38,502 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 446800 89360 108.51 -5318 11892 -17210 -17210 11.24 11.444 5.0752 5.6323e+05 2024-05-10 06:29:18,818 INFO [main.py:798]
{rank 0/64} MD step = 446900 step time: 00:00:00.426525 Performance: 35.616 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:29:26,847 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 111.48 -4906.7 12218 -17125 -17125 11.239 11.446 5.0773 5.6335e+05 2024-05-10 06:30:04,498 INFO [main.py:798]
{rank 0/64} MD step = 447000 step time: 00:00:00.411182 Performance: 35.616 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:30:14,775 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 109.32 -5160.8 11981 -17142 -17142 11.24 11.45 5.0776 5.6348e+05 2024-05-10 06:30:48,623 INFO [main.py:798]
{rank 0/64} MD step = 447100 step time: 00:00:00.370460 Performance: 35.617 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:30:55,951 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 108.42 -5148.9 11883 -17032 -17032 11.239 11.453 5.0799 5.6362e+05 2024-05-10 06:31:33,731 INFO [main.py:798]
{rank 0/64} MD step = 447200 step time: 00:00:00.457653 Performance: 35.618 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:31:40,906 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 110.91 -5073.2 12156 -17229 -17229 11.242 11.454 5.0823 5.637e+05 2024-05-10 06:32:18,954 INFO [main.py:798]
{rank 0/64} MD step = 447300 step time: 00:00:00.363934 Performance: 35.618 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:32:29,106 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 109.93 -5033.4 12048 -17082 -17082 11.244 11.456 5.0821 5.6383e+05 2024-05-10 06:33:05,633 INFO [main.py:798]
{rank 0/64} MD step = 447400 step time: 00:00:00.332647 Performance: 35.618 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:33:13,120 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 109.47 -5036.1 11998 -17034 -17034 11.245 11.457 5.0828 5.6396e+05 2024-05-10 06:33:53,103 INFO [main.py:798]
{rank 0/64} MD step = 447500 step time: 00:00:00.418405 Performance: 35.619 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:34:01,946 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 111.33 -4845.8 12201 -17047 -17047 11.245 11.458 5.0861 5.6413e+05 2024-05-10 06:34:40,379 INFO [main.py:798]
{rank 0/64} MD step = 447600 step time: 00:00:00.391233 Performance: 35.619 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:34:44,953 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 110.05 -5205.3 12061 -17267 -17267 11.245 11.461 5.0866 5.642e+05 2024-05-10 06:35:24,212 INFO [main.py:798]
{rank 0/64} MD step = 447700 step time: 00:00:00.402480 Performance: 35.619 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:35:30,854 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 108.76 -5183.6 11921 -17104 -17104 11.247 11.463 5.088 5.6431e+05 2024-05-10 06:36:07,093 INFO [main.py:798]
{rank 0/64} MD step = 447800 step time: 00:00:00.358102 Performance: 35.620 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:36:14,443 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 110.72 -5079.3 12135 -17214 -17214 11.247 11.466 5.0905 5.6443e+05 2024-05-10 06:36:53,847 INFO [main.py:798]
{rank 0/64} MD step = 447900 step time: 00:00:00.397343 Performance: 35.621 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:37:02,656 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 108.49 -5222.3 11890 -17112 -17112 11.247 11.468 5.0934 5.6456e+05 2024-05-10 06:37:39,934 INFO [main.py:798]
{rank 0/64} MD step = 448000 step time: 00:00:00.396439 Performance: 35.621 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:37:53,835 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 110.55 -5012.9 12116 -17129 -17129 11.248 11.471 5.096 5.6463e+05 2024-05-10 06:38:31,302 INFO [main.py:798]
{rank 0/64} MD step = 448100 step time: 00:00:00.377781 Performance: 35.621 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:38:41,131 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 110.01 -5007.1 12057 -17064 -17064 11.25 11.475 5.0998 5.6474e+05 2024-05-10 06:39:19,103 INFO [main.py:798]
{rank 0/64} MD step = 448200 step time: 00:00:00.435960 Performance: 35.621 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:39:26,573 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 110.76 -5009.9 12139 -17149 -17149 11.251 11.478 5.0999 5.6484e+05 2024-05-10 06:40:01,884 INFO [main.py:798]
{rank 0/64} MD step = 448300 step time: 00:00:00.396670 Performance: 35.622 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:40:08,091 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 111.38 -5067.4 12208 -17275 -17275 11.251 11.48 5.1033 5.6493e+05 2024-05-10 06:40:45,709 INFO [main.py:798]
{rank 0/64} MD step = 448400 step time: 00:00:00.943658 Performance: 35.622 ns/day 0.674 hours/ns 2.061 steps/s 2024-05-10 06:40:51,734 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 109.68 -5058.4 12022 -17080 -17080 11.25 11.481 5.104 5.6506e+05 2024-05-10 06:41:30,599 INFO [main.py:798]
{rank 0/64} MD step = 448500 step time: 00:00:00.383808 Performance: 35.623 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:41:39,390 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 110.6 -5140 12122 -17262 -17262 11.251 11.483 5.1073 5.6513e+05 2024-05-10 06:42:18,857 INFO [main.py:798]
{rank 0/64} MD step = 448600 step time: 00:00:00.366397 Performance: 35.623 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:42:28,518 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 108.83 -5390 11928 -17318 -17318 11.252 11.487 5.1106 5.6524e+05 2024-05-10 06:43:05,988 INFO [main.py:798]
{rank 0/64} MD step = 448700 step time: 00:00:00.385101 Performance: 35.623 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:43:13,353 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 111.92 -4980.1 12267 -17247 -17247 11.254 11.489 5.1132 5.6538e+05 2024-05-10 06:43:51,033 INFO [main.py:798]
{rank 0/64} MD step = 448800 step time: 00:00:00.374326 Performance: 35.624 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:43:59,535 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 448800 89760 111.41 -4951.4 12210 -17162 -17162 11.255 11.493 5.1142 5.6549e+05 2024-05-10 06:44:39,179 INFO [main.py:798]
{rank 0/64} MD step = 448900 step time: 00:00:00.377140 Performance: 35.624 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:44:47,092 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 108.46 -5279.8 11887 -17167 -17167 11.256 11.494 5.1143 5.6563e+05 2024-05-10 06:45:23,238 INFO [main.py:798]
{rank 0/64} MD step = 449000 step time: 00:00:00.349259 Performance: 35.625 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:45:29,927 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 111.74 -4979.4 12247 -17227 -17227 11.255 11.497 5.1176 5.6575e+05 2024-05-10 06:46:04,659 INFO [main.py:798]
{rank 0/64} MD step = 449100 step time: 00:00:00.361951 Performance: 35.626 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:46:10,814 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 109.89 -5274.4 12045 -17319 -17319 11.258 11.498 5.1177 5.6582e+05 2024-05-10 06:46:49,143 INFO [main.py:798]
{rank 0/64} MD step = 449200 step time: 00:00:00.398208 Performance: 35.626 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:46:58,532 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 108.39 -5363.3 11879 -17243 -17243 11.257 11.5 5.1205 5.6597e+05 2024-05-10 06:47:35,913 INFO [main.py:798]
{rank 0/64} MD step = 449300 step time: 00:00:00.324406 Performance: 35.627 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:47:46,125 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 108.93 -5525.4 11939 -17464 -17464 11.259 11.502 5.1219 5.6605e+05 2024-05-10 06:48:23,308 INFO [main.py:798]
{rank 0/64} MD step = 449400 step time: 00:00:00.332637 Performance: 35.627 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:48:31,792 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 109.91 -5371.1 12046 -17417 -17417 11.259 11.504 5.1242 5.6617e+05 2024-05-10 06:49:10,491 INFO [main.py:798]
{rank 0/64} MD step = 449500 step time: 00:00:00.348163 Performance: 35.627 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:49:19,437 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 110.39 -5482.6 12099 -17582 -17582 11.259 11.507 5.1266 5.6626e+05 2024-05-10 06:49:56,816 INFO [main.py:798]
{rank 0/64} MD step = 449600 step time: 00:00:00.368357 Performance: 35.628 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:50:07,806 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 109.51 -5434.5 12002 -17437 -17437 11.259 11.51 5.1278 5.6637e+05 2024-05-10 06:50:45,766 INFO [main.py:798]
{rank 0/64} MD step = 449700 step time: 00:00:00.421502 Performance: 35.627 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:50:54,017 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 111.31 -5140.4 12199 -17340 -17340 11.258 11.511 5.1315 5.665e+05 2024-05-10 06:51:31,253 INFO [main.py:798]
{rank 0/64} MD step = 449800 step time: 00:00:00.383977 Performance: 35.628 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:51:38,324 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 110.58 -5160.9 12119 -17280 -17280 11.259 11.513 5.1321 5.6663e+05 2024-05-10 06:52:16,676 INFO [main.py:798]
{rank 0/64} MD step = 449900 step time: 00:00:00.412458 Performance: 35.628 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:52:25,438 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 110.46 -5371.8 12107 -17479 -17479 11.259 11.514 5.1361 5.667e+05 2024-05-10 06:53:01,890 INFO [main.py:798]
{rank 0/64} MD step = 450000 step time: 00:00:00.388269 Performance: 35.629 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:53:09,465 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 109.15 -5342.1 11962 -17305 -17305 11.261 11.518 5.1403 5.6682e+05 2024-05-10 06:53:48,242 INFO [main.py:798]
{rank 0/64} MD step = 450100 step time: 00:00:00.417286 Performance: 35.629 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:53:59,240 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 109.38 -5492.1 11989 -17481 -17481 11.26 11.519 5.1414 5.6691e+05 2024-05-10 06:54:36,823 INFO [main.py:798]
{rank 0/64} MD step = 450200 step time: 00:00:00.350960 Performance: 35.629 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:54:43,386 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 108.52 -5657.7 11894 -17552 -17552 11.262 11.52 5.1415 5.6702e+05 2024-05-10 06:55:22,231 INFO [main.py:798]
{rank 0/64} MD step = 450300 step time: 00:00:00.384347 Performance: 35.630 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:55:29,381 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 110.58 -5377.9 12120 -17498 -17498 11.263 11.522 5.1425 5.6718e+05 2024-05-10 06:56:06,256 INFO [main.py:798]
{rank 0/64} MD step = 450400 step time: 00:00:00.435456 Performance: 35.631 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:56:15,085 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 111.18 -5024.3 12186 -17210 -17210 11.264 11.525 5.1455 5.673e+05 2024-05-10 06:56:51,753 INFO [main.py:798]
{rank 0/64} MD step = 450500 step time: 00:00:00.361546 Performance: 35.631 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:56:59,152 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 109.8 -5354.6 12034 -17389 -17389 11.265 11.526 5.1485 5.674e+05 2024-05-10 06:57:36,016 INFO [main.py:798]
{rank 0/64} MD step = 450600 step time: 00:00:00.408545 Performance: 35.632 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:57:43,108 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 109.09 -5471.3 11956 -17427 -17427 11.265 11.529 5.1511 5.6753e+05 2024-05-10 06:58:20,295 INFO [main.py:798]
{rank 0/64} MD step = 450700 step time: 00:00:00.424616 Performance: 35.632 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:58:26,843 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 108.6 -5405.1 11903 -17308 -17308 11.267 11.532 5.1524 5.6765e+05 2024-05-10 06:59:06,770 INFO [main.py:798]
{rank 0/64} MD step = 450800 step time: 00:00:00.353655 Performance: 35.633 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:59:14,885 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 109.75 -5239.1 12029 -17268 -17268 11.267 11.536 5.1525 5.6779e+05 2024-05-10 06:59:51,586 INFO [main.py:798]
{rank 0/64} MD step = 450900 step time: 00:00:00.355842 Performance: 35.633 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 06:59:59,166 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 110.15 -5298.3 12072 -17371 -17371 11.267 11.538 5.1527 5.6788e+05 2024-05-10 07:00:36,971 INFO [main.py:798]
{rank 0/64} MD step = 451000 step time: 00:00:00.369745 Performance: 35.634 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 07:00:45,867 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 109.96 -5420.2 12052 -17472 -17472 11.268 11.542 5.1541 5.6802e+05 2024-05-10 07:01:25,015 INFO [main.py:798]
{rank 0/64} MD step = 451100 step time: 00:00:00.347950 Performance: 35.634 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 07:01:31,875 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 107.71 -5639.4 11806 -17445 -17445 11.269 11.547 5.1547 5.6812e+05 2024-05-10 07:02:09,434 INFO [main.py:798]
{rank 0/64} MD step = 451200 step time: 00:00:00.388485 Performance: 35.635 ns/day 0.674 hours/ns 2.062 steps/s 2024-05-10 07:02:19,474 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 110.31 -5183.8 12090 -17273 -17273 11.269 11.549 5.156 5.6826e+05 2024-05-10 07:02:56,857 INFO [main.py:798]
{rank 0/64} MD step = 451300 step time: 00:00:00.374085 Performance: 35.635 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:03:03,950 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 109.47 -5199.6 11998 -17198 -17198 11.268 11.553 5.1562 5.6839e+05 2024-05-10 07:03:43,378 INFO [main.py:798]
{rank 0/64} MD step = 451400 step time: 00:00:00.379223 Performance: 35.635 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:03:50,092 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 451400 90280 109.66 -5369.1 12018 -17388 -17388 11.268 11.556 5.1575 5.6848e+05 2024-05-10 07:04:27,476 INFO [main.py:798]
{rank 0/64} MD step = 451500 step time: 00:00:00.361900 Performance: 35.636 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:04:39,860 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 109.3 -5378.1 11979 -17357 -17357 11.267 11.559 5.1569 5.6858e+05 2024-05-10 07:05:17,461 INFO [main.py:798]
{rank 0/64} MD step = 451600 step time: 00:00:00.351349 Performance: 35.636 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:05:24,352 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 108.31 -5845.4 11871 -17716 -17716 11.266 11.56 5.158 5.6866e+05 2024-05-10 07:06:01,466 INFO [main.py:798]
{rank 0/64} MD step = 451700 step time: 00:00:00.373666 Performance: 35.636 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:06:07,663 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 110.12 -5597.1 12070 -17667 -17667 11.267 11.563 5.1601 5.6879e+05 2024-05-10 07:06:48,882 INFO [main.py:798]
{rank 0/64} MD step = 451800 step time: 00:00:00.375341 Performance: 35.636 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:06:56,590 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 110.06 -5574.9 12063 -17638 -17638 11.267 11.565 5.1618 5.689e+05 2024-05-10 07:07:35,382 INFO [main.py:798]
{rank 0/64} MD step = 451900 step time: 00:00:00.391899 Performance: 35.637 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:07:42,253 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 109.76 -5630 12030 -17660 -17660 11.267 11.567 5.1644 5.6906e+05 2024-05-10 07:08:20,939 INFO [main.py:798]
{rank 0/64} MD step = 452000 step time: 00:00:00.375024 Performance: 35.637 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:08:31,130 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 108.86 -5554.1 11931 -17485 -17485 11.268 11.569 5.1686 5.692e+05 2024-05-10 07:09:09,575 INFO [main.py:798]
{rank 0/64} MD step = 452100 step time: 00:00:00.399259 Performance: 35.637 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:09:19,729 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 109.24 -5977.2 11973 -17950 -17950 11.266 11.571 5.1693 5.6925e+05 2024-05-10 07:09:56,639 INFO [main.py:798]
{rank 0/64} MD step = 452200 step time: 00:00:00.405032 Performance: 35.637 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:10:10,354 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 110.74 -5738.6 12137 -17876 -17876 11.268 11.574 5.1691 5.694e+05 2024-05-10 07:10:48,897 INFO [main.py:798]
{rank 0/64} MD step = 452300 step time: 00:00:00.378988 Performance: 35.637 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:10:56,305 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 110.3 -5725.6 12089 -17815 -17815 11.269 11.577 5.1694 5.6955e+05 2024-05-10 07:11:33,451 INFO [main.py:798]
{rank 0/64} MD step = 452400 step time: 00:00:00.380544 Performance: 35.637 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:11:43,441 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 110.02 -5684.4 12058 -17743 -17743 11.269 11.581 5.1718 5.6967e+05 2024-05-10 07:12:20,216 INFO [main.py:798]
{rank 0/64} MD step = 452500 step time: 00:00:00.349245 Performance: 35.638 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:12:30,141 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 110.03 -5945.3 12059 -18004 -18004 11.269 11.586 5.1713 5.6978e+05 2024-05-10 07:13:06,931 INFO [main.py:798]
{rank 0/64} MD step = 452600 step time: 00:00:00.337472 Performance: 35.638 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:13:12,798 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 109.36 -5780.5 11986 -17766 -17766 11.27 11.588 5.1718 5.6991e+05 2024-05-10 07:13:48,481 INFO [main.py:798]
{rank 0/64} MD step = 452700 step time: 00:00:00.384666 Performance: 35.639 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:13:52,752 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 108.35 -5889.8 11876 -17765 -17765 11.268 11.589 5.1731 5.7001e+05 2024-05-10 07:14:33,526 INFO [main.py:798]
{rank 0/64} MD step = 452800 step time: 00:00:00.352934 Performance: 35.640 ns/day 0.673 hours/ns 2.062 steps/s 2024-05-10 07:14:42,420 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 111.82 -5442.8 12256 -17698 -17698 11.267 11.592 5.173 5.7016e+05 2024-05-10 07:15:18,967 INFO [main.py:798]
{rank 0/64} MD step = 452900 step time: 00:00:00.404641 Performance: 35.640 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:15:26,862 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 452900 90580 110.12 -5703.3 12069 -17773 -17773 11.268 11.593 5.174 5.703e+05 2024-05-10 07:16:05,185 INFO [main.py:798]
{rank 0/64} MD step = 453000 step time: 00:00:00.398420 Performance: 35.641 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:16:11,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453000 90600 110.45 -5810.7 12105 -17916 -17916 11.268 11.594 5.1779 5.7039e+05 2024-05-10 07:16:49,784 INFO [main.py:798]
{rank 0/64} MD step = 453100 step time: 00:00:00.367291 Performance: 35.641 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:16:56,912 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 111.76 -5482.9 12249 -17732 -17732 11.266 11.596 5.1781 5.7051e+05 2024-05-10 07:17:36,220 INFO [main.py:798]
{rank 0/64} MD step = 453200 step time: 00:00:00.349155 Performance: 35.642 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:17:50,087 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 110.08 -5823.7 12065 -17889 -17889 11.268 11.597 5.1798 5.7063e+05 2024-05-10 07:18:27,798 INFO [main.py:798]
{rank 0/64} MD step = 453300 step time: 00:00:00.367033 Performance: 35.641 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:18:36,414 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 112.02 -5467.4 12278 -17745 -17745 11.269 11.598 5.1807 5.7074e+05 2024-05-10 07:19:15,025 INFO [main.py:798]
{rank 0/64} MD step = 453400 step time: 00:00:00.424553 Performance: 35.641 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:19:23,342 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 107.65 -6032.7 11798 -17831 -17831 11.27 11.602 5.1817 5.7085e+05 2024-05-10 07:19:59,720 INFO [main.py:798]
{rank 0/64} MD step = 453500 step time: 00:00:00.390625 Performance: 35.642 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:20:09,201 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 110.69 -5595.3 12132 -17727 -17727 11.27 11.605 5.1843 5.7102e+05 2024-05-10 07:20:46,969 INFO [main.py:798]
{rank 0/64} MD step = 453600 step time: 00:00:00.387246 Performance: 35.642 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:20:53,526 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453600 90720 108.65 -5706.5 11908 -17615 -17615 11.271 11.61 5.1854 5.7115e+05 2024-05-10 07:21:32,581 INFO [main.py:798]
{rank 0/64} MD step = 453700 step time: 00:00:00.410256 Performance: 35.643 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:21:41,577 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 453700 90740 110.09 -5683.4 12066 -17749 -17749 11.274 11.612 5.1859 5.7125e+05 2024-05-10 07:22:17,458 INFO [main.py:798]
{rank 0/64} MD step = 453800 step time: 00:00:00.367399 Performance: 35.643 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:22:26,208 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 110.24 -5855.8 12083 -17939 -17939 11.273 11.613 5.1874 5.7135e+05 2024-05-10 07:23:01,777 INFO [main.py:798]
{rank 0/64} MD step = 453900 step time: 00:00:00.389364 Performance: 35.644 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:23:12,798 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 110.12 -5523 12069 -17592 -17592 11.273 11.614 5.1894 5.7151e+05 2024-05-10 07:23:52,546 INFO [main.py:798]
{rank 0/64} MD step = 454000 step time: 00:00:00.431471 Performance: 35.643 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:24:01,881 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 111.62 -5403.9 12234 -17638 -17638 11.274 11.615 5.1904 5.7163e+05 2024-05-10 07:24:37,823 INFO [main.py:798]
{rank 0/64} MD step = 454100 step time: 00:00:00.350892 Performance: 35.644 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:24:44,497 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 110.04 -5707.4 12061 -17768 -17768 11.274 11.617 5.1933 5.7178e+05 2024-05-10 07:25:23,543 INFO [main.py:798]
{rank 0/64} MD step = 454200 step time: 00:00:00.333927 Performance: 35.644 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:25:31,946 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 111.17 -5399.8 12184 -17584 -17584 11.274 11.62 5.1956 5.7193e+05 2024-05-10 07:26:12,214 INFO [main.py:798]
{rank 0/64} MD step = 454300 step time: 00:00:00.351299 Performance: 35.644 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:26:21,104 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 111.24 -5579.3 12192 -17771 -17771 11.275 11.621 5.1983 5.7203e+05 2024-05-10 07:26:53,826 INFO [main.py:798]
{rank 0/64} MD step = 454400 step time: 00:00:00.324654 Performance: 35.645 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:27:02,635 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 111 -5597.7 12166 -17763 -17763 11.277 11.624 5.1995 5.7214e+05 2024-05-10 07:27:41,509 INFO [main.py:798]
{rank 0/64} MD step = 454500 step time: 00:00:00.353876 Performance: 35.646 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:27:48,484 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 111.5 -5551.8 12221 -17772 -17772 11.279 11.626 5.2006 5.7228e+05 2024-05-10 07:28:27,020 INFO [main.py:798]
{rank 0/64} MD step = 454600 step time: 00:00:00.398647 Performance: 35.646 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:28:36,847 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 109.95 -5710 12050 -17760 -17760 11.28 11.627 5.2005 5.7242e+05 2024-05-10 07:29:14,729 INFO [main.py:798]
{rank 0/64} MD step = 454700 step time: 00:00:00.382648 Performance: 35.646 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:29:23,303 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 110.69 -5620.3 12132 -17752 -17752 11.28 11.63 5.2015 5.7259e+05 2024-05-10 07:30:00,154 INFO [main.py:798]
{rank 0/64} MD step = 454800 step time: 00:00:00.378918 Performance: 35.647 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:30:11,998 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 111.26 -5709.7 12194 -17904 -17904 11.281 11.632 5.2025 5.7266e+05 2024-05-10 07:30:50,719 INFO [main.py:798]
{rank 0/64} MD step = 454900 step time: 00:00:00.410886 Performance: 35.646 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:30:59,215 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 111.71 -5367.1 12244 -17611 -17611 11.282 11.636 5.2039 5.7279e+05 2024-05-10 07:31:36,415 INFO [main.py:798]
{rank 0/64} MD step = 455000 step time: 00:00:00.412047 Performance: 35.647 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:31:42,369 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455000 91000 109.27 -5834.5 11977 -17811 -17811 11.282 11.637 5.2065 5.7292e+05 2024-05-10 07:32:20,966 INFO [main.py:798]
{rank 0/64} MD step = 455100 step time: 00:00:00.389882 Performance: 35.647 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:32:32,054 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 110.68 -5610.7 12131 -17741 -17741 11.284 11.639 5.2089 5.7303e+05 2024-05-10 07:33:09,841 INFO [main.py:798]
{rank 0/64} MD step = 455200 step time: 00:00:00.390952 Performance: 35.647 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:33:18,376 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 110.83 -5665.2 12147 -17812 -17812 11.284 11.642 5.2102 5.7314e+05 2024-05-10 07:33:53,180 INFO [main.py:798]
{rank 0/64} MD step = 455300 step time: 00:00:00.364327 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:34:08,887 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455300 91060 109.13 -5832.7 11960 -17793 -17793 11.284 11.648 5.2127 5.7329e+05 2024-05-10 07:34:45,381 INFO [main.py:798]
{rank 0/64} MD step = 455400 step time: 00:00:00.350333 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:34:56,282 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455400 91080 109.4 -5504.4 11990 -17495 -17495 11.286 11.65 5.2145 5.7342e+05 2024-05-10 07:35:32,650 INFO [main.py:798]
{rank 0/64} MD step = 455500 step time: 00:00:00.380633 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:35:39,185 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 108.91 -5580.4 11937 -17517 -17517 11.286 11.654 5.2171 5.7357e+05 2024-05-10 07:36:18,378 INFO [main.py:798]
{rank 0/64} MD step = 455600 step time: 00:00:00.376980 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:36:30,072 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 455600 91120 110.7 -5444.1 12133 -17577 -17577 11.288 11.656 5.2188 5.7368e+05 2024-05-10 07:37:06,571 INFO [main.py:798]
{rank 0/64} MD step = 455700 step time: 00:00:00.389313 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:37:16,032 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 110.5 -5300.3 12110 -17411 -17411 11.291 11.659 5.2203 5.738e+05 2024-05-10 07:37:54,061 INFO [main.py:798]
{rank 0/64} MD step = 455800 step time: 00:00:00.395261 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:38:03,731 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 111.1 -5563.1 12177 -17740 -17740 11.293 11.659 5.2236 5.739e+05 2024-05-10 07:38:41,716 INFO [main.py:798]
{rank 0/64} MD step = 455900 step time: 00:00:00.331913 Performance: 35.649 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:38:51,070 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 109.9 -5532.7 12045 -17578 -17578 11.292 11.66 5.225 5.7403e+05 2024-05-10 07:39:24,119 INFO [main.py:798]
{rank 0/64} MD step = 456000 step time: 00:00:00.339733 Performance: 35.650 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:39:39,944 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 111.8 -5190.9 12253 -17444 -17444 11.296 11.662 5.227 5.7416e+05 2024-05-10 07:40:14,230 INFO [main.py:798]
{rank 0/64} MD step = 456100 step time: 00:00:00.386696 Performance: 35.649 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:40:42,634 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 110.78 -5369.2 12141 -17511 -17511 11.295 11.664 5.2267 5.743e+05 2024-05-10 07:41:19,559 INFO [main.py:798]
{rank 0/64} MD step = 456200 step time: 00:00:00.383782 Performance: 35.647 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:41:28,840 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 111.37 -5364.4 12206 -17570 -17570 11.295 11.666 5.2282 5.7442e+05 2024-05-10 07:42:05,864 INFO [main.py:798]
{rank 0/64} MD step = 456300 step time: 00:00:00.377408 Performance: 35.647 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:42:14,524 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 110.26 -5472.5 12085 -17558 -17558 11.294 11.669 5.2289 5.7454e+05 2024-05-10 07:42:49,041 INFO [main.py:798]
{rank 0/64} MD step = 456400 step time: 00:00:00.345237 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:42:56,552 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 110.05 -5310.9 12061 -17372 -17372 11.296 11.671 5.2314 5.7466e+05 2024-05-10 07:43:34,680 INFO [main.py:798]
{rank 0/64} MD step = 456500 step time: 00:00:00.392403 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:43:44,315 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 109.16 -5518.9 11964 -17483 -17483 11.297 11.673 5.2318 5.7476e+05 2024-05-10 07:44:22,714 INFO [main.py:798]
{rank 0/64} MD step = 456600 step time: 00:00:00.403703 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:44:37,952 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 110.35 -5319 12094 -17413 -17413 11.301 11.676 5.233 5.7494e+05 2024-05-10 07:45:14,686 INFO [main.py:798]
{rank 0/64} MD step = 456700 step time: 00:00:00.354938 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:45:21,396 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 110.21 -5239.4 12079 -17318 -17318 11.302 11.679 5.2366 5.7504e+05 2024-05-10 07:46:01,211 INFO [main.py:798]
{rank 0/64} MD step = 456800 step time: 00:00:00.399785 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:46:11,416 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 111.18 -5303.1 12186 -17489 -17489 11.304 11.684 5.2397 5.7516e+05 2024-05-10 07:46:47,329 INFO [main.py:798]
{rank 0/64} MD step = 456900 step time: 00:00:00.380364 Performance: 35.648 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:46:56,891 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 110.04 -5477.8 12061 -17539 -17539 11.304 11.688 5.2417 5.7529e+05 2024-05-10 07:47:35,161 INFO [main.py:798]
{rank 0/64} MD step = 457000 step time: 00:00:00.375784 Performance: 35.649 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:47:44,300 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 109.02 -5488.3 11949 -17437 -17437 11.305 11.692 5.2418 5.7542e+05 2024-05-10 07:48:21,065 INFO [main.py:798]
{rank 0/64} MD step = 457100 step time: 00:00:00.382901 Performance: 35.649 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:48:25,957 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 110.99 -5505.3 12165 -17670 -17670 11.306 11.693 5.2424 5.7553e+05 2024-05-10 07:49:04,799 INFO [main.py:798]
{rank 0/64} MD step = 457200 step time: 00:00:00.324384 Performance: 35.650 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:49:11,720 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 110.27 -5490.3 12085 -17576 -17576 11.307 11.693 5.2447 5.7565e+05 2024-05-10 07:49:48,664 INFO [main.py:798]
{rank 0/64} MD step = 457300 step time: 00:00:00.357251 Performance: 35.650 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:49:58,139 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 110.64 -5403.4 12126 -17530 -17530 11.311 11.695 5.2459 5.758e+05 2024-05-10 07:50:35,192 INFO [main.py:798]
{rank 0/64} MD step = 457400 step time: 00:00:00.382955 Performance: 35.651 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:50:42,509 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 108.73 -5490.6 11917 -17407 -17407 11.312 11.697 5.2463 5.7592e+05 2024-05-10 07:51:17,158 INFO [main.py:798]
{rank 0/64} MD step = 457500 step time: 00:00:00.327299 Performance: 35.652 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:51:24,592 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 111.14 -4934.8 12181 -17115 -17115 11.314 11.698 5.248 5.7606e+05 2024-05-10 07:52:00,457 INFO [main.py:798]
{rank 0/64} MD step = 457600 step time: 00:00:00.421657 Performance: 35.653 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:52:08,403 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 111.14 -4958.9 12181 -17140 -17140 11.317 11.701 5.2499 5.7618e+05 2024-05-10 07:52:45,383 INFO [main.py:798]
{rank 0/64} MD step = 457700 step time: 00:00:00.352106 Performance: 35.653 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:52:53,078 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 108.31 -5275.3 11871 -17146 -17146 11.318 11.701 5.2525 5.7634e+05 2024-05-10 07:53:32,878 INFO [main.py:798]
{rank 0/64} MD step = 457800 step time: 00:00:00.348370 Performance: 35.653 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:53:39,876 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 110.57 -4886.3 12118 -17005 -17005 11.319 11.703 5.256 5.7645e+05 2024-05-10 07:54:17,580 INFO [main.py:798]
{rank 0/64} MD step = 457900 step time: 00:00:00.361752 Performance: 35.654 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:54:27,018 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 109.35 -5009.5 11985 -16994 -16994 11.321 11.705 5.2587 5.7658e+05 2024-05-10 07:55:06,022 INFO [main.py:798]
{rank 0/64} MD step = 458000 step time: 00:00:00.396130 Performance: 35.654 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:55:14,282 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 109.81 -5013.3 12035 -17048 -17048 11.322 11.706 5.2623 5.7667e+05 2024-05-10 07:55:48,538 INFO [main.py:798]
{rank 0/64} MD step = 458100 step time: 00:00:00.338192 Performance: 35.655 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:55:54,235 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 110.22 -4907.6 12080 -16988 -16988 11.323 11.708 5.2664 5.7681e+05 2024-05-10 07:56:31,895 INFO [main.py:798]
{rank 0/64} MD step = 458200 step time: 00:00:00.374694 Performance: 35.656 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:56:42,479 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 111.37 -4843.1 12207 -17050 -17050 11.326 11.712 5.2692 5.7692e+05 2024-05-10 07:57:19,539 INFO [main.py:798]
{rank 0/64} MD step = 458300 step time: 00:00:00.362362 Performance: 35.656 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:57:29,438 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 458300 91660 108.96 -5174.9 11942 -17117 -17117 11.328 11.714 5.27 5.7702e+05 2024-05-10 07:58:08,388 INFO [main.py:798]
{rank 0/64} MD step = 458400 step time: 00:00:00.354770 Performance: 35.656 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:58:16,354 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 110.4 -4924.6 12100 -17025 -17025 11.328 11.716 5.2722 5.7714e+05 2024-05-10 07:58:50,423 INFO [main.py:798]
{rank 0/64} MD step = 458500 step time: 00:00:00.339278 Performance: 35.657 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 07:58:55,492 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 111.3 -4710 12198 -16908 -16908 11.331 11.717 5.2731 5.7726e+05 2024-05-10 07:59:33,053 INFO [main.py:798]
{rank 0/64} MD step = 458600 step time: 00:00:00.384997 Performance: 35.658 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 07:59:41,138 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 110.76 -4963 12140 -17103 -17103 11.333 11.717 5.2735 5.7733e+05 2024-05-10 08:00:20,061 INFO [main.py:798]
{rank 0/64} MD step = 458700 step time: 00:00:00.381160 Performance: 35.658 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:00:27,878 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 109.02 -5087.4 11948 -17036 -17036 11.335 11.717 5.2756 5.7744e+05 2024-05-10 08:01:03,477 INFO [main.py:798]
{rank 0/64} MD step = 458800 step time: 00:00:00.348421 Performance: 35.659 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:01:21,996 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 108.15 -5216.6 11853 -17070 -17070 11.337 11.718 5.2771 5.7756e+05 2024-05-10 08:01:57,019 INFO [main.py:798]
{rank 0/64} MD step = 458900 step time: 00:00:00.364552 Performance: 35.658 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:02:06,394 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 110.83 -4692.5 12147 -16839 -16839 11.339 11.719 5.28 5.7773e+05 2024-05-10 08:02:45,136 INFO [main.py:798]
{rank 0/64} MD step = 459000 step time: 00:00:00.414401 Performance: 35.658 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:03:01,426 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 111.54 -4685.5 12225 -16911 -16911 11.341 11.719 5.281 5.7786e+05 2024-05-10 08:03:39,045 INFO [main.py:798]
{rank 0/64} MD step = 459100 step time: 00:00:00.330400 Performance: 35.657 ns/day 0.673 hours/ns 2.063 steps/s 2024-05-10 08:03:50,055 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 109.58 -4963.5 12010 -16973 -16973 11.343 11.721 5.2812 5.7796e+05 2024-05-10 08:04:22,779 INFO [main.py:798]
{rank 0/64} MD step = 459200 step time: 00:00:00.336714 Performance: 35.658 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:04:31,582 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 109.48 -4901.7 11999 -16901 -16901 11.345 11.722 5.2816 5.7805e+05 2024-05-10 08:05:12,954 INFO [main.py:798]
{rank 0/64} MD step = 459300 step time: 00:00:00.388632 Performance: 35.658 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:05:20,352 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 109.53 -4819.8 12005 -16824 -16824 11.347 11.722 5.2827 5.7818e+05 2024-05-10 08:05:56,103 INFO [main.py:798]
{rank 0/64} MD step = 459400 step time: 00:00:00.383080 Performance: 35.659 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:06:03,572 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459400 91880 109.79 -4968.8 12033 -17002 -17002 11.35 11.722 5.2846 5.7828e+05 2024-05-10 08:06:39,744 INFO [main.py:798]
{rank 0/64} MD step = 459500 step time: 00:00:00.384202 Performance: 35.659 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:06:48,401 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 109.94 -4836.5 12050 -16886 -16886 11.352 11.723 5.2865 5.7836e+05 2024-05-10 08:07:28,261 INFO [main.py:798]
{rank 0/64} MD step = 459600 step time: 00:00:00.421249 Performance: 35.659 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:07:35,422 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 108.72 -4906.3 11916 -16823 -16823 11.353 11.725 5.2861 5.7852e+05 2024-05-10 08:08:11,091 INFO [main.py:798]
{rank 0/64} MD step = 459700 step time: 00:00:00.331648 Performance: 35.660 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:08:20,941 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 459700 91940 109.56 -4816.9 12008 -16825 -16825 11.354 11.725 5.2878 5.7869e+05 2024-05-10 08:08:58,288 INFO [main.py:798]
{rank 0/64} MD step = 459800 step time: 00:00:00.372240 Performance: 35.660 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:09:06,525 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 110.03 -4951.2 12059 -17010 -17010 11.355 11.726 5.2904 5.7876e+05 2024-05-10 08:09:43,489 INFO [main.py:798]
{rank 0/64} MD step = 459900 step time: 00:00:00.357465 Performance: 35.661 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:09:49,258 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 111.24 -4664.4 12192 -16856 -16856 11.356 11.728 5.2914 5.7886e+05 2024-05-10 08:10:29,438 INFO [main.py:798]
{rank 0/64} MD step = 460000 step time: 00:00:00.436180 Performance: 35.661 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:10:36,172 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 110.04 -4754.4 12060 -16814 -16814 11.357 11.732 5.2931 5.7897e+05 2024-05-10 08:11:14,745 INFO [main.py:798]
{rank 0/64} MD step = 460100 step time: 00:00:00.378163 Performance: 35.662 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:11:21,506 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 110.1 -4903.5 12067 -16970 -16970 11.358 11.734 5.2942 5.7909e+05 2024-05-10 08:11:55,876 INFO [main.py:798]
{rank 0/64} MD step = 460200 step time: 00:00:00.339260 Performance: 35.663 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:12:02,560 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 108.9 -5255.3 11935 -17191 -17191 11.36 11.738 5.2961 5.7919e+05 2024-05-10 08:12:41,263 INFO [main.py:798]
{rank 0/64} MD step = 460300 step time: 00:00:00.351371 Performance: 35.664 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:12:48,739 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 460300 92060 109.9 -5050.9 12045 -17096 -17096 11.363 11.741 5.2975 5.7927e+05 2024-05-10 08:13:27,144 INFO [main.py:798]
{rank 0/64} MD step = 460400 step time: 00:00:00.392455 Performance: 35.664 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:13:38,858 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 110.27 -4964.5 12086 -17051 -17051 11.363 11.743 5.2993 5.7938e+05 2024-05-10 08:14:16,763 INFO [main.py:798]
{rank 0/64} MD step = 460500 step time: 00:00:00.366738 Performance: 35.664 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:14:23,644 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 111.57 -4844.9 12228 -17073 -17073 11.364 11.744 5.3015 5.7949e+05 2024-05-10 08:15:00,782 INFO [main.py:798]
{rank 0/64} MD step = 460600 step time: 00:00:00.331954 Performance: 35.664 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:15:08,657 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 109.58 -5031.8 12010 -17041 -17041 11.367 11.748 5.3032 5.7966e+05 2024-05-10 08:15:45,835 INFO [main.py:798]
{rank 0/64} MD step = 460700 step time: 00:00:00.396344 Performance: 35.665 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:15:53,429 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 109.45 -4971.4 11996 -16967 -16967 11.371 11.749 5.304 5.7973e+05 2024-05-10 08:16:33,257 INFO [main.py:798]
{rank 0/64} MD step = 460800 step time: 00:00:00.339829 Performance: 35.665 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:16:43,862 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 108.73 -5394.6 11917 -17311 -17311 11.373 11.75 5.3064 5.7989e+05 2024-05-10 08:17:20,798 INFO [main.py:798]
{rank 0/64} MD step = 460900 step time: 00:00:00.333691 Performance: 35.665 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:17:28,665 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 109.59 -5118.2 12011 -17129 -17129 11.373 11.755 5.3077 5.8001e+05 2024-05-10 08:18:07,152 INFO [main.py:798]
{rank 0/64} MD step = 461000 step time: 00:00:00.384696 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:18:14,669 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461000 92200 111.08 -5289.2 12175 -17464 -17464 11.375 11.757 5.3099 5.8012e+05 2024-05-10 08:18:53,215 INFO [main.py:798]
{rank 0/64} MD step = 461100 step time: 00:00:00.364001 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:18:58,968 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 110.97 -5146.5 12163 -17309 -17309 11.376 11.76 5.3112 5.8026e+05 2024-05-10 08:19:37,642 INFO [main.py:798]
{rank 0/64} MD step = 461200 step time: 00:00:00.367034 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:19:51,698 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 109.16 -5118.1 11964 -17082 -17082 11.38 11.763 5.3115 5.8039e+05 2024-05-10 08:20:29,726 INFO [main.py:798]
{rank 0/64} MD step = 461300 step time: 00:00:00.350551 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:20:35,141 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 111.56 -4528.1 12227 -16755 -16755 11.382 11.765 5.3125 5.8052e+05 2024-05-10 08:21:15,141 INFO [main.py:798]
{rank 0/64} MD step = 461400 step time: 00:00:00.403422 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:21:25,693 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 461400 92280 110.24 -4863.7 12082 -16946 -16946 11.384 11.768 5.3147 5.8063e+05 2024-05-10 08:22:03,709 INFO [main.py:798]
{rank 0/64} MD step = 461500 step time: 00:00:00.378541 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:22:11,640 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 110.09 -4910.3 12067 -16977 -16977 11.385 11.77 5.3149 5.8075e+05 2024-05-10 08:22:47,455 INFO [main.py:798]
{rank 0/64} MD step = 461600 step time: 00:00:00.437557 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:23:10,504 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 108.21 -4918.4 11860 -16779 -16779 11.389 11.773 5.3179 5.8086e+05 2024-05-10 08:23:48,498 INFO [main.py:798]
{rank 0/64} MD step = 461700 step time: 00:00:00.371717 Performance: 35.665 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:24:00,541 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 109.52 -4764.6 12003 -16768 -16768 11.392 11.777 5.3194 5.8099e+05 2024-05-10 08:24:37,702 INFO [main.py:798]
{rank 0/64} MD step = 461800 step time: 00:00:00.372466 Performance: 35.665 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:24:45,925 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 109 -4966.6 11947 -16913 -16913 11.393 11.781 5.3204 5.8108e+05 2024-05-10 08:25:25,313 INFO [main.py:798]
{rank 0/64} MD step = 461900 step time: 00:00:00.453974 Performance: 35.665 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:25:34,238 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 110.7 -4658.1 12133 -16791 -16791 11.393 11.781 5.323 5.812e+05 2024-05-10 08:26:10,542 INFO [main.py:798]
{rank 0/64} MD step = 462000 step time: 00:00:00.345098 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:26:19,831 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 111.58 -4487.5 12229 -16717 -16717 11.395 11.782 5.326 5.8131e+05 2024-05-10 08:26:56,661 INFO [main.py:798]
{rank 0/64} MD step = 462100 step time: 00:00:00.351294 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:27:05,935 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462100 92420 109.76 -4973.8 12030 -17004 -17004 11.397 11.784 5.3278 5.8137e+05 2024-05-10 08:27:46,431 INFO [main.py:798]
{rank 0/64} MD step = 462200 step time: 00:00:00.397044 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:27:52,486 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 109.77 -4771.7 12031 -16803 -16803 11.4 11.787 5.3271 5.815e+05 2024-05-10 08:28:30,341 INFO [main.py:798]
{rank 0/64} MD step = 462300 step time: 00:00:00.335753 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:28:47,163 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 462300 92460 110.74 -4943.5 12137 -17081 -17081 11.401 11.791 5.3291 5.8164e+05 2024-05-10 08:29:22,073 INFO [main.py:798]
{rank 0/64} MD step = 462400 step time: 00:00:00.375265 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:29:28,236 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 109.16 -5061.2 11965 -17026 -17026 11.401 11.793 5.3301 5.8178e+05 2024-05-10 08:30:09,129 INFO [main.py:798]
{rank 0/64} MD step = 462500 step time: 00:00:00.378017 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:30:23,390 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 109.38 -5144 11989 -17133 -17133 11.403 11.796 5.3321 5.8191e+05 2024-05-10 08:30:57,631 INFO [main.py:798]
{rank 0/64} MD step = 462600 step time: 00:00:00.322402 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:31:04,691 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 109.79 -5071.2 12033 -17104 -17104 11.406 11.8 5.3339 5.8204e+05 2024-05-10 08:31:44,918 INFO [main.py:798]
{rank 0/64} MD step = 462700 step time: 00:00:00.372946 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:31:55,297 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 110.34 -4987.6 12093 -17081 -17081 11.407 11.802 5.3346 5.8214e+05 2024-05-10 08:32:31,331 INFO [main.py:798]
{rank 0/64} MD step = 462800 step time: 00:00:00.372077 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:32:39,588 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 110.89 -4846.1 12154 -17000 -17000 11.41 11.805 5.3366 5.8225e+05 2024-05-10 08:33:15,171 INFO [main.py:798]
{rank 0/64} MD step = 462900 step time: 00:00:00.358667 Performance: 35.668 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:33:24,810 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 111.4 -4796.6 12210 -17007 -17007 11.414 11.807 5.3374 5.8235e+05 2024-05-10 08:33:59,110 INFO [main.py:798]
{rank 0/64} MD step = 463000 step time: 00:00:00.327500 Performance: 35.668 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:34:06,037 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 111.29 -5049.5 12198 -17247 -17247 11.415 11.809 5.3364 5.8244e+05 2024-05-10 08:34:42,146 INFO [main.py:798]
{rank 0/64} MD step = 463100 step time: 00:00:00.326811 Performance: 35.669 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:35:16,224 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 110.61 -4836.9 12123 -16960 -16960 11.418 11.811 5.3385 5.8257e+05 2024-05-10 08:35:54,879 INFO [main.py:798]
{rank 0/64} MD step = 463200 step time: 00:00:00.333205 Performance: 35.665 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:36:07,627 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 111.2 -4745 12187 -16932 -16932 11.42 11.813 5.3401 5.827e+05 2024-05-10 08:36:44,152 INFO [main.py:798]
{rank 0/64} MD step = 463300 step time: 00:00:00.366771 Performance: 35.665 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:36:53,225 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 110.22 -4968.3 12081 -17049 -17049 11.423 11.815 5.3417 5.828e+05 2024-05-10 08:37:31,500 INFO [main.py:798]
{rank 0/64} MD step = 463400 step time: 00:00:00.349414 Performance: 35.665 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:37:40,648 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 111.1 -4876.3 12177 -17053 -17053 11.424 11.818 5.3432 5.8293e+05 2024-05-10 08:38:14,536 INFO [main.py:798]
{rank 0/64} MD step = 463500 step time: 00:00:00.368297 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:38:24,515 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463500 92700 109.72 -5172 12025 -17197 -17197 11.428 11.821 5.3434 5.8307e+05 2024-05-10 08:39:01,611 INFO [main.py:798]
{rank 0/64} MD step = 463600 step time: 00:00:00.347743 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:39:11,091 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 109.54 -5214.7 12005 -17220 -17220 11.43 11.824 5.3454 5.8318e+05 2024-05-10 08:39:50,439 INFO [main.py:798]
{rank 0/64} MD step = 463700 step time: 00:00:00.363549 Performance: 35.666 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:40:00,368 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 108.41 -5202.9 11882 -17085 -17085 11.433 11.826 5.3464 5.8327e+05 2024-05-10 08:40:37,211 INFO [main.py:798]
{rank 0/64} MD step = 463800 step time: 00:00:00.366438 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:40:46,433 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 111.77 -4857.7 12250 -17108 -17108 11.437 11.829 5.3468 5.8339e+05 2024-05-10 08:41:23,722 INFO [main.py:798]
{rank 0/64} MD step = 463900 step time: 00:00:00.357023 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:41:33,585 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 463900 92780 110.18 -5029.9 12076 -17106 -17106 11.44 11.83 5.3454 5.8349e+05 2024-05-10 08:42:12,999 INFO [main.py:798]
{rank 0/64} MD step = 464000 step time: 00:00:00.383277 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:42:20,464 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 109.78 -5067 12032 -17099 -17099 11.443 11.834 5.3473 5.8364e+05 2024-05-10 08:42:58,235 INFO [main.py:798]
{rank 0/64} MD step = 464100 step time: 00:00:00.379139 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:43:06,337 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 109.06 -5352.5 11954 -17306 -17306 11.445 11.836 5.3469 5.8374e+05 2024-05-10 08:43:43,464 INFO [main.py:798]
{rank 0/64} MD step = 464200 step time: 00:00:00.366503 Performance: 35.668 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:43:50,404 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 109.74 -5127.7 12028 -17156 -17156 11.448 11.838 5.3492 5.8387e+05 2024-05-10 08:44:35,128 INFO [main.py:798]
{rank 0/64} MD step = 464300 step time: 00:00:00.340263 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:44:49,566 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 111.23 -4994.2 12191 -17185 -17185 11.451 11.841 5.3504 5.8396e+05 2024-05-10 08:45:25,442 INFO [main.py:798]
{rank 0/64} MD step = 464400 step time: 00:00:00.325866 Performance: 35.667 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:45:32,265 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464400 92880 109.78 -4912.4 12032 -16945 -16945 11.455 11.844 5.3508 5.8412e+05 2024-05-10 08:46:05,513 INFO [main.py:798]
{rank 0/64} MD step = 464500 step time: 00:00:00.346899 Performance: 35.668 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:46:12,373 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 464500 92900 109.64 -4930.4 12017 -16947 -16947 11.457 11.848 5.3528 5.8423e+05 2024-05-10 08:46:50,650 INFO [main.py:798]
{rank 0/64} MD step = 464600 step time: 00:00:00.312924 Performance: 35.669 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:46:59,527 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 109.69 -5043.9 12022 -17066 -17066 11.46 11.85 5.3541 5.8434e+05 2024-05-10 08:47:32,184 INFO [main.py:798]
{rank 0/64} MD step = 464700 step time: 00:00:00.328031 Performance: 35.670 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:47:39,433 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 111.17 -4569.3 12184 -16753 -16753 11.462 11.853 5.3559 5.8448e+05 2024-05-10 08:48:12,798 INFO [main.py:798]
{rank 0/64} MD step = 464800 step time: 00:00:00.336528 Performance: 35.671 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:48:19,797 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 110.29 -4599.7 12088 -16688 -16688 11.463 11.856 5.3552 5.8459e+05 2024-05-10 08:48:53,102 INFO [main.py:798]
{rank 0/64} MD step = 464900 step time: 00:00:00.343169 Performance: 35.673 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:49:02,649 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 108.6 -5271.5 11903 -17174 -17174 11.464 11.861 5.3557 5.8467e+05 2024-05-10 08:49:39,685 INFO [main.py:798]
{rank 0/64} MD step = 465000 step time: 00:00:00.346283 Performance: 35.673 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:49:47,593 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465000 93000 110.94 -4890.6 12160 -17050 -17050 11.468 11.863 5.358 5.8479e+05 2024-05-10 08:50:20,586 INFO [main.py:798]
{rank 0/64} MD step = 465100 step time: 00:00:00.422329 Performance: 35.674 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:50:28,736 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 108.61 -5220.3 11903 -17124 -17124 11.472 11.866 5.3589 5.8492e+05 2024-05-10 08:51:07,599 INFO [main.py:798]
{rank 0/64} MD step = 465200 step time: 00:00:00.379320 Performance: 35.674 ns/day 0.673 hours/ns 2.064 steps/s 2024-05-10 08:51:14,176 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 465200 93040 110.6 -5088.4 12122 -17210 -17210 11.474 11.868 5.361 5.8504e+05 2024-05-10 08:51:49,939 INFO [main.py:798]
{rank 0/64} MD step = 465300 step time: 00:00:00.333673 Performance: 35.675 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 08:51:58,636 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 108.71 -5295.7 11914 -17210 -17210 11.475 11.871 5.364 5.8516e+05 2024-05-10 08:52:36,064 INFO [main.py:798]
{rank 0/64} MD step = 465400 step time: 00:00:00.330617 Performance: 35.676 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 08:52:43,756 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 110.72 -4808.2 12135 -16943 -16943 11.476 11.874 5.366 5.8525e+05 2024-05-10 08:53:24,435 INFO [main.py:798]
{rank 0/64} MD step = 465500 step time: 00:00:00.439569 Performance: 35.676 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 08:53:31,503 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 108.32 -5319 11872 -17191 -17191 11.477 11.877 5.3671 5.8534e+05 2024-05-10 08:54:09,181 INFO [main.py:798]
{rank 0/64} MD step = 465600 step time: 00:00:00.361869 Performance: 35.676 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 08:54:18,426 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 108.74 -4986.7 11918 -16905 -16905 11.477 11.88 5.3684 5.8544e+05 2024-05-10 08:54:53,867 INFO [main.py:798]
{rank 0/64} MD step = 465700 step time: 00:00:00.349882 Performance: 35.677 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 08:55:01,689 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 112.49 -4599.4 12329 -16929 -16929 11.48 11.881 5.3691 5.8555e+05 2024-05-10 08:55:42,487 INFO [main.py:798]
{rank 0/64} MD step = 465800 step time: 00:00:00.417312 Performance: 35.677 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 08:55:51,004 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 109.18 -5243.2 11966 -17209 -17209 11.482 11.883 5.3708 5.8564e+05 2024-05-10 08:56:26,068 INFO [main.py:798]
{rank 0/64} MD step = 465900 step time: 00:00:00.403446 Performance: 35.678 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 08:56:37,270 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 110.44 -5159.2 12105 -17264 -17264 11.482 11.885 5.372 5.8573e+05 2024-05-10 08:57:11,193 INFO [main.py:798]
{rank 0/64} MD step = 466000 step time: 00:00:00.330783 Performance: 35.678 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 08:57:20,885 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 111.07 -4900.9 12173 -17074 -17074 11.486 11.888 5.3734 5.8586e+05 2024-05-10 08:58:00,720 INFO [main.py:798]
{rank 0/64} MD step = 466100 step time: 00:00:00.362138 Performance: 35.678 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 08:58:07,313 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 109.56 -5027.1 12008 -17035 -17035 11.487 11.891 5.3774 5.8602e+05 2024-05-10 08:58:46,848 INFO [main.py:798]
{rank 0/64} MD step = 466200 step time: 00:00:00.326335 Performance: 35.678 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 08:58:55,979 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 108.21 -5199.8 11860 -17059 -17059 11.49 11.894 5.3787 5.8616e+05 2024-05-10 08:59:33,958 INFO [main.py:798]
{rank 0/64} MD step = 466300 step time: 00:00:00.367582 Performance: 35.678 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 08:59:41,850 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 110.02 -5045.1 12058 -17103 -17103 11.492 11.898 5.3818 5.8623e+05 2024-05-10 09:00:19,986 INFO [main.py:798]
{rank 0/64} MD step = 466400 step time: 00:00:00.389118 Performance: 35.679 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:00:27,415 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 107.86 -5076.7 11822 -16899 -16899 11.495 11.901 5.3851 5.8638e+05 2024-05-10 09:01:04,461 INFO [main.py:798]
{rank 0/64} MD step = 466500 step time: 00:00:00.360314 Performance: 35.679 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:01:12,585 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 112.37 -4823.8 12316 -17139 -17139 11.499 11.905 5.3853 5.8649e+05 2024-05-10 09:01:50,761 INFO [main.py:798]
{rank 0/64} MD step = 466600 step time: 00:00:00.392632 Performance: 35.680 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:02:01,699 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 110.37 -4976.9 12097 -17074 -17074 11.501 11.909 5.388 5.8662e+05 2024-05-10 09:02:36,328 INFO [main.py:798]
{rank 0/64} MD step = 466700 step time: 00:00:00.367561 Performance: 35.680 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:02:47,933 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 466700 93340 108.82 -5092.8 11927 -17020 -17020 11.502 11.912 5.3902 5.8674e+05 2024-05-10 09:03:25,801 INFO [main.py:798]
{rank 0/64} MD step = 466800 step time: 00:00:00.363459 Performance: 35.680 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:03:34,139 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 109.76 -5011 12030 -17041 -17041 11.505 11.916 5.3917 5.8687e+05 2024-05-10 09:04:10,661 INFO [main.py:798]
{rank 0/64} MD step = 466900 step time: 00:00:00.361988 Performance: 35.681 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:04:19,408 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 109.45 -5035.2 11996 -17031 -17031 11.508 11.92 5.3923 5.8695e+05 2024-05-10 09:04:57,946 INFO [main.py:798]
{rank 0/64} MD step = 467000 step time: 00:00:00.398148 Performance: 35.681 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:05:03,979 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 108.23 -5158.5 11862 -17021 -17021 11.511 11.923 5.3949 5.8706e+05 2024-05-10 09:05:41,947 INFO [main.py:798]
{rank 0/64} MD step = 467100 step time: 00:00:00.393242 Performance: 35.681 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:06:09,895 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 110.03 -4811.3 12060 -16871 -16871 11.513 11.926 5.3998 5.8718e+05 2024-05-10 09:06:47,433 INFO [main.py:798]
{rank 0/64} MD step = 467200 step time: 00:00:00.377194 Performance: 35.679 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:06:53,069 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 110.68 -4879.8 12131 -17010 -17010 11.514 11.929 5.4025 5.8729e+05 2024-05-10 09:07:31,152 INFO [main.py:798]
{rank 0/64} MD step = 467300 step time: 00:00:00.390281 Performance: 35.680 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:07:37,752 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 108.32 -5383.8 11872 -17256 -17256 11.514 11.933 5.4035 5.8738e+05 2024-05-10 09:08:14,906 INFO [main.py:798]
{rank 0/64} MD step = 467400 step time: 00:00:00.388265 Performance: 35.680 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:08:21,864 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 109.9 -5078.7 12045 -17124 -17124 11.515 11.937 5.4038 5.875e+05 2024-05-10 09:08:59,800 INFO [main.py:798]
{rank 0/64} MD step = 467500 step time: 00:00:00.369565 Performance: 35.681 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:09:10,259 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 110.55 -4913.7 12116 -17030 -17030 11.517 11.939 5.405 5.8761e+05 2024-05-10 09:09:47,767 INFO [main.py:798]
{rank 0/64} MD step = 467600 step time: 00:00:00.388041 Performance: 35.681 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:09:55,045 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 112.57 -4752 12338 -17090 -17090 11.52 11.942 5.4067 5.8771e+05 2024-05-10 09:10:34,514 INFO [main.py:798]
{rank 0/64} MD step = 467700 step time: 00:00:00.362914 Performance: 35.681 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:10:45,399 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 111.02 -4900.1 12168 -17068 -17068 11.523 11.943 5.4081 5.8786e+05 2024-05-10 09:11:22,790 INFO [main.py:798]
{rank 0/64} MD step = 467800 step time: 00:00:00.375935 Performance: 35.681 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:11:30,805 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 467800 93560 110.61 -4887.7 12123 -17011 -17011 11.524 11.945 5.4103 5.8798e+05 2024-05-10 09:12:10,092 INFO [main.py:798]
{rank 0/64} MD step = 467900 step time: 00:00:00.379492 Performance: 35.681 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:12:17,529 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 109.02 -5187 11949 -17136 -17136 11.523 11.949 5.4137 5.8808e+05 2024-05-10 09:12:54,849 INFO [main.py:798]
{rank 0/64} MD step = 468000 step time: 00:00:00.375071 Performance: 35.682 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:13:07,759 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 468000 93600 110.87 -4777.1 12151 -16928 -16928 11.524 11.952 5.4149 5.8822e+05 2024-05-10 09:13:46,156 INFO [main.py:798]
{rank 0/64} MD step = 468100 step time: 00:00:00.433244 Performance: 35.682 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:13:55,091 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 109.78 -4844.8 12032 -16877 -16877 11.528 11.954 5.4185 5.8834e+05 2024-05-10 09:14:32,042 INFO [main.py:798]
{rank 0/64} MD step = 468200 step time: 00:00:00.404464 Performance: 35.682 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:14:41,610 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 109.2 -5090.9 11969 -17060 -17060 11.53 11.956 5.4195 5.8843e+05 2024-05-10 09:15:18,430 INFO [main.py:798]
{rank 0/64} MD step = 468300 step time: 00:00:00.390416 Performance: 35.682 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:15:26,602 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 110.69 -4720.5 12132 -16853 -16853 11.531 11.958 5.4226 5.8857e+05 2024-05-10 09:16:03,212 INFO [main.py:798]
{rank 0/64} MD step = 468400 step time: 00:00:00.380755 Performance: 35.683 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:16:11,784 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 108.63 -5005 11906 -16911 -16911 11.532 11.962 5.4227 5.8869e+05 2024-05-10 09:16:49,843 INFO [main.py:798]
{rank 0/64} MD step = 468500 step time: 00:00:00.375347 Performance: 35.683 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:16:55,032 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 110.93 -4778.8 12158 -16937 -16937 11.532 11.963 5.4233 5.8879e+05 2024-05-10 09:17:33,335 INFO [main.py:798]
{rank 0/64} MD step = 468600 step time: 00:00:00.372826 Performance: 35.684 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:17:45,120 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 108.62 -4935.2 11904 -16840 -16840 11.535 11.965 5.4251 5.8893e+05 2024-05-10 09:18:25,244 INFO [main.py:798]
{rank 0/64} MD step = 468700 step time: 00:00:00.381990 Performance: 35.683 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:18:33,104 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 110.46 -4845.7 12107 -16952 -16952 11.537 11.968 5.4252 5.8901e+05 2024-05-10 09:19:09,670 INFO [main.py:798]
{rank 0/64} MD step = 468800 step time: 00:00:00.389729 Performance: 35.684 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:19:16,798 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 111.06 -4691.4 12172 -16864 -16864 11.538 11.969 5.426 5.8919e+05 2024-05-10 09:19:53,104 INFO [main.py:798]
{rank 0/64} MD step = 468900 step time: 00:00:00.368058 Performance: 35.685 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:19:58,589 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 111.1 -4565.6 12177 -16742 -16742 11.54 11.971 5.4278 5.8926e+05 2024-05-10 09:20:40,113 INFO [main.py:798]
{rank 0/64} MD step = 469000 step time: 00:00:00.371675 Performance: 35.685 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:20:51,264 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 109.4 -4776.5 11990 -16767 -16767 11.54 11.976 5.428 5.8933e+05 2024-05-10 09:21:28,642 INFO [main.py:798]
{rank 0/64} MD step = 469100 step time: 00:00:00.371863 Performance: 35.685 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:21:38,301 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 110.98 -4607.7 12164 -16771 -16771 11.542 11.98 5.43 5.8949e+05 2024-05-10 09:22:14,851 INFO [main.py:798]
{rank 0/64} MD step = 469200 step time: 00:00:00.392471 Performance: 35.685 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:22:23,082 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 109.28 -4752.2 11978 -16730 -16730 11.545 11.985 5.431 5.8963e+05 2024-05-10 09:23:01,516 INFO [main.py:798]
{rank 0/64} MD step = 469300 step time: 00:00:00.420778 Performance: 35.686 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:23:09,169 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 111.09 -4669.2 12175 -16844 -16844 11.547 11.987 5.4304 5.8975e+05 2024-05-10 09:23:44,784 INFO [main.py:798]
{rank 0/64} MD step = 469400 step time: 00:00:00.348908 Performance: 35.686 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:23:55,646 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 110.48 -4659.1 12109 -16768 -16768 11.548 11.989 5.4329 5.8986e+05 2024-05-10 09:24:34,936 INFO [main.py:798]
{rank 0/64} MD step = 469500 step time: 00:00:00.364973 Performance: 35.686 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:24:44,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 469500 93900 109.4 -4608.7 11991 -16599 -16599 11.548 11.993 5.4354 5.8998e+05 2024-05-10 09:25:27,374 INFO [main.py:798]
{rank 0/64} MD step = 469600 step time: 00:00:00.422804 Performance: 35.685 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:25:36,992 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 110.96 -4725.9 12161 -16887 -16887 11.55 11.997 5.4366 5.9007e+05 2024-05-10 09:26:12,321 INFO [main.py:798]
{rank 0/64} MD step = 469700 step time: 00:00:00.379020 Performance: 35.686 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:26:20,611 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 108.84 -5047.6 11929 -16976 -16976 11.551 12.001 5.439 5.9018e+05 2024-05-10 09:26:55,295 INFO [main.py:798]
{rank 0/64} MD step = 469800 step time: 00:00:00.376744 Performance: 35.687 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:27:03,218 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 111.06 -4670.8 12172 -16843 -16843 11.552 12.005 5.4407 5.903e+05 2024-05-10 09:27:42,087 INFO [main.py:798]
{rank 0/64} MD step = 469900 step time: 00:00:00.367670 Performance: 35.687 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:27:52,452 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 109.36 -4949.4 11986 -16936 -16936 11.555 12.007 5.4435 5.904e+05 2024-05-10 09:28:29,612 INFO [main.py:798]
{rank 0/64} MD step = 470000 step time: 00:00:00.354227 Performance: 35.687 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:28:38,659 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 109.62 -4671 12014 -16685 -16685 11.556 12.009 5.4448 5.9057e+05 2024-05-10 09:29:20,631 INFO [main.py:798]
{rank 0/64} MD step = 470100 step time: 00:00:00.382190 Performance: 35.687 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:29:31,278 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 470100 94020 110.85 -4610.3 12149 -16760 -16760 11.558 12.014 5.447 5.9068e+05 2024-05-10 09:30:07,016 INFO [main.py:798]
{rank 0/64} MD step = 470200 step time: 00:00:00.317263 Performance: 35.687 ns/day 0.673 hours/ns 2.065 steps/s 2024-05-10 09:30:13,808 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 109.7 -5244.8 12023 -17268 -17268 11.561 12.018 5.4468 5.9078e+05 2024-05-10 09:30:48,474 INFO [main.py:798]
{rank 0/64} MD step = 470300 step time: 00:00:00.361773 Performance: 35.688 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:30:55,615 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 110.47 -4899.9 12108 -17008 -17008 11.562 12.02 5.4464 5.9088e+05 2024-05-10 09:31:34,044 INFO [main.py:798]
{rank 0/64} MD step = 470400 step time: 00:00:00.357467 Performance: 35.689 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:31:42,652 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 108.79 -5129.4 11924 -17053 -17053 11.562 12.022 5.4485 5.9102e+05 2024-05-10 09:32:22,186 INFO [main.py:798]
{rank 0/64} MD step = 470500 step time: 00:00:00.389346 Performance: 35.689 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:32:30,660 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 109.22 -5029.3 11971 -17000 -17000 11.563 12.024 5.4495 5.9117e+05 2024-05-10 09:33:05,365 INFO [main.py:798]
{rank 0/64} MD step = 470600 step time: 00:00:00.371967 Performance: 35.690 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:33:17,111 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 108.2 -5194.6 11859 -17054 -17054 11.564 12.027 5.4497 5.9127e+05 2024-05-10 09:33:54,427 INFO [main.py:798]
{rank 0/64} MD step = 470700 step time: 00:00:00.419261 Performance: 35.689 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:34:01,530 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 110.42 -4934 12103 -17037 -17037 11.566 12.029 5.45 5.9141e+05 2024-05-10 09:34:38,057 INFO [main.py:798]
{rank 0/64} MD step = 470800 step time: 00:00:00.423018 Performance: 35.690 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:34:46,465 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 109.8 -5063.2 12034 -17097 -17097 11.567 12.029 5.4507 5.9155e+05 2024-05-10 09:35:21,817 INFO [main.py:798]
{rank 0/64} MD step = 470900 step time: 00:00:00.321282 Performance: 35.691 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:35:33,217 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 109.27 -5221.8 11976 -17198 -17198 11.568 12.033 5.4498 5.9164e+05 2024-05-10 09:36:10,733 INFO [main.py:798]
{rank 0/64} MD step = 471000 step time: 00:00:00.372458 Performance: 35.691 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:36:19,892 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 109.13 -5106.2 11960 -17067 -17067 11.571 12.036 5.4492 5.9173e+05 2024-05-10 09:37:00,582 INFO [main.py:798]
{rank 0/64} MD step = 471100 step time: 00:00:00.382934 Performance: 35.691 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:37:10,805 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 109.22 -5119.3 11971 -17090 -17090 11.573 12.038 5.4503 5.9189e+05 2024-05-10 09:37:46,372 INFO [main.py:798]
{rank 0/64} MD step = 471200 step time: 00:00:00.382026 Performance: 35.691 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:37:57,031 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 110.02 -4814.5 12058 -16872 -16872 11.575 12.041 5.4527 5.9199e+05 2024-05-10 09:38:33,365 INFO [main.py:798]
{rank 0/64} MD step = 471300 step time: 00:00:00.408881 Performance: 35.691 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:38:40,498 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 108.96 -5065.4 11942 -17007 -17007 11.575 12.045 5.4526 5.9207e+05 2024-05-10 09:39:19,813 INFO [main.py:798]
{rank 0/64} MD step = 471400 step time: 00:00:00.359395 Performance: 35.692 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:39:31,217 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 110.79 -5055.4 12143 -17198 -17198 11.575 12.049 5.4541 5.9216e+05 2024-05-10 09:40:08,219 INFO [main.py:798]
{rank 0/64} MD step = 471500 step time: 00:00:00.365467 Performance: 35.692 ns/day 0.672 hours/ns 2.065 steps/s 2024-05-10 09:40:15,280 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 109.96 -4954.4 12052 -17006 -17006 11.574 12.05 5.4534 5.9228e+05 2024-05-10 09:40:53,104 INFO [main.py:798]
{rank 0/64} MD step = 471600 step time: 00:00:00.342577 Performance: 35.692 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:41:03,878 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 110.26 -5111.4 12084 -17196 -17196 11.574 12.054 5.4555 5.924e+05 2024-05-10 09:41:42,289 INFO [main.py:798]
{rank 0/64} MD step = 471700 step time: 00:00:00.360280 Performance: 35.692 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:41:49,337 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 110.31 -4868.9 12090 -16959 -16959 11.575 12.057 5.4564 5.9253e+05 2024-05-10 09:42:29,293 INFO [main.py:798]
{rank 0/64} MD step = 471800 step time: 00:00:00.383878 Performance: 35.692 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:42:39,612 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 109.48 -5376.8 11999 -17376 -17376 11.576 12.06 5.4573 5.9263e+05 2024-05-10 09:43:15,597 INFO [main.py:798]
{rank 0/64} MD step = 471900 step time: 00:00:00.413877 Performance: 35.693 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:43:22,951 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 109.1 -5311.9 11958 -17270 -17270 11.576 12.061 5.4576 5.9275e+05 2024-05-10 09:43:59,686 INFO [main.py:798]
{rank 0/64} MD step = 472000 step time: 00:00:00.367383 Performance: 35.693 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:44:06,799 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 109.16 -5117.8 11964 -17082 -17082 11.575 12.063 5.4588 5.9287e+05 2024-05-10 09:44:43,563 INFO [main.py:798]
{rank 0/64} MD step = 472100 step time: 00:00:00.393153 Performance: 35.694 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:44:51,892 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 109.69 -5205.9 12022 -17227 -17227 11.576 12.064 5.4578 5.9294e+05 2024-05-10 09:45:29,150 INFO [main.py:798]
{rank 0/64} MD step = 472200 step time: 00:00:00.335895 Performance: 35.694 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:45:38,868 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 110.93 -5005.9 12158 -17164 -17164 11.577 12.068 5.4567 5.9307e+05 2024-05-10 09:46:17,024 INFO [main.py:798]
{rank 0/64} MD step = 472300 step time: 00:00:00.351326 Performance: 35.694 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:46:28,805 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 109.4 -5291.4 11990 -17281 -17281 11.576 12.071 5.4559 5.9319e+05 2024-05-10 09:47:06,177 INFO [main.py:798]
{rank 0/64} MD step = 472400 step time: 00:00:00.383632 Performance: 35.694 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:47:14,505 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 110.43 -5264.7 12104 -17368 -17368 11.577 12.072 5.4579 5.9333e+05 2024-05-10 09:47:48,714 INFO [main.py:798]
{rank 0/64} MD step = 472500 step time: 00:00:00.356666 Performance: 35.695 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:48:06,613 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472500 94500 110.86 -5469.5 12150 -17619 -17619 11.579 12.075 5.4587 5.9344e+05 2024-05-10 09:48:42,918 INFO [main.py:798]
{rank 0/64} MD step = 472600 step time: 00:00:00.401254 Performance: 35.694 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:48:51,946 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 110.14 -5251 12072 -17323 -17323 11.579 12.077 5.4608 5.9359e+05 2024-05-10 09:49:27,633 INFO [main.py:798]
{rank 0/64} MD step = 472700 step time: 00:00:00.318775 Performance: 35.695 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:49:46,646 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 109.95 -4979.1 12050 -17029 -17029 11.581 12.079 5.4624 5.9373e+05 2024-05-10 09:50:24,042 INFO [main.py:798]
{rank 0/64} MD step = 472800 step time: 00:00:00.359929 Performance: 35.694 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:50:32,333 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 108.84 -5043.2 11928 -16972 -16972 11.584 12.082 5.4639 5.9386e+05 2024-05-10 09:51:06,639 INFO [main.py:798]
{rank 0/64} MD step = 472900 step time: 00:00:00.372636 Performance: 35.695 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:51:15,193 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 472900 94580 108.67 -4985.6 11911 -16896 -16896 11.585 12.086 5.4649 5.9392e+05 2024-05-10 09:51:52,189 INFO [main.py:798]
{rank 0/64} MD step = 473000 step time: 00:00:00.358842 Performance: 35.695 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:51:59,459 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 110.18 -4749.5 12076 -16825 -16825 11.586 12.087 5.4648 5.9409e+05 2024-05-10 09:52:37,106 INFO [main.py:798]
{rank 0/64} MD step = 473100 step time: 00:00:00.337406 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:52:44,976 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 111.59 -4713 12230 -16943 -16943 11.586 12.092 5.4663 5.9422e+05 2024-05-10 09:53:25,600 INFO [main.py:798]
{rank 0/64} MD step = 473200 step time: 00:00:00.407885 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:53:34,600 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 110.25 -4713.2 12083 -16796 -16796 11.589 12.094 5.4664 5.9433e+05 2024-05-10 09:54:08,800 INFO [main.py:798]
{rank 0/64} MD step = 473300 step time: 00:00:00.359470 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:54:19,763 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 110.15 -5014.2 12073 -17087 -17087 11.591 12.098 5.4663 5.9442e+05 2024-05-10 09:54:58,035 INFO [main.py:798]
{rank 0/64} MD step = 473400 step time: 00:00:00.360281 Performance: 35.696 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:55:06,775 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 109.83 -4976 12037 -17013 -17013 11.592 12.101 5.4664 5.9454e+05 2024-05-10 09:55:41,137 INFO [main.py:798]
{rank 0/64} MD step = 473500 step time: 00:00:00.355453 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:55:51,222 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 110.14 -4678.9 12071 -16750 -16750 11.593 12.103 5.4654 5.9468e+05 2024-05-10 09:56:26,983 INFO [main.py:798]
{rank 0/64} MD step = 473600 step time: 00:00:00.380449 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:56:34,498 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 109.32 -4960.3 11982 -16942 -16942 11.597 12.104 5.467 5.9478e+05 2024-05-10 09:57:13,224 INFO [main.py:798]
{rank 0/64} MD step = 473700 step time: 00:00:00.324569 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:57:27,811 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 109.62 -5037.6 12014 -17052 -17052 11.601 12.108 5.4672 5.9488e+05 2024-05-10 09:58:06,155 INFO [main.py:798]
{rank 0/64} MD step = 473800 step time: 00:00:00.379729 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:58:16,972 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 110.24 -5012.1 12082 -17094 -17094 11.603 12.111 5.4675 5.95e+05 2024-05-10 09:58:52,066 INFO [main.py:798]
{rank 0/64} MD step = 473900 step time: 00:00:00.370683 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:59:00,863 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 109.15 -5117.4 11963 -17080 -17080 11.606 12.113 5.4704 5.9512e+05 2024-05-10 09:59:42,811 INFO [main.py:798]
{rank 0/64} MD step = 474000 step time: 00:00:00.345136 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 09:59:53,067 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 110.6 -4940.5 12122 -17062 -17062 11.609 12.115 5.4715 5.9522e+05 2024-05-10 10:00:33,688 INFO [main.py:798]
{rank 0/64} MD step = 474100 step time: 00:00:00.348748 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:00:41,518 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 110.28 -5013.8 12087 -17101 -17101 11.611 12.118 5.4716 5.9532e+05 2024-05-10 10:01:20,313 INFO [main.py:798]
{rank 0/64} MD step = 474200 step time: 00:00:00.380743 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:01:30,339 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 109.27 -5142.1 11976 -17118 -17118 11.613 12.121 5.4719 5.9545e+05 2024-05-10 10:02:08,429 INFO [main.py:798]
{rank 0/64} MD step = 474300 step time: 00:00:00.421484 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:02:21,094 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 111.14 -4927.4 12181 -17108 -17108 11.614 12.122 5.4734 5.9558e+05 2024-05-10 10:02:54,801 INFO [main.py:798]
{rank 0/64} MD step = 474400 step time: 00:00:00.340314 Performance: 35.697 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:03:02,468 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 108.93 -5265.7 11939 -17205 -17205 11.617 12.126 5.4736 5.9567e+05 2024-05-10 10:03:39,366 INFO [main.py:798]
{rank 0/64} MD step = 474500 step time: 00:00:00.357058 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:03:47,425 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 109.12 -5199.3 11959 -17159 -17159 11.617 12.129 5.4747 5.9577e+05 2024-05-10 10:04:25,220 INFO [main.py:798]
{rank 0/64} MD step = 474600 step time: 00:00:00.361357 Performance: 35.698 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:04:31,719 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 109.76 -4975.7 12030 -17006 -17006 11.616 12.131 5.4747 5.9592e+05 2024-05-10 10:05:05,307 INFO [main.py:798]
{rank 0/64} MD step = 474700 step time: 00:00:00.369191 Performance: 35.700 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:05:11,473 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 109.5 -5114.8 12001 -17116 -17116 11.618 12.134 5.474 5.9603e+05 2024-05-10 10:05:48,882 INFO [main.py:798]
{rank 0/64} MD step = 474800 step time: 00:00:00.321453 Performance: 35.700 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:05:59,245 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 110.27 -5205.9 12086 -17291 -17291 11.62 12.137 5.4739 5.9614e+05 2024-05-10 10:06:39,233 INFO [main.py:798]
{rank 0/64} MD step = 474900 step time: 00:00:00.368695 Performance: 35.700 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:06:49,792 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 111.41 -5021.4 12211 -17232 -17232 11.622 12.139 5.4751 5.9626e+05 2024-05-10 10:07:24,560 INFO [main.py:798]
{rank 0/64} MD step = 475000 step time: 00:00:00.365685 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:07:30,611 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 109.25 -5314.5 11974 -17288 -17288 11.625 12.141 5.4764 5.9633e+05 2024-05-10 10:08:08,538 INFO [main.py:798]
{rank 0/64} MD step = 475100 step time: 00:00:00.328034 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:08:17,950 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 111.67 -5087.5 12239 -17326 -17326 11.627 12.143 5.4781 5.9646e+05 2024-05-10 10:08:55,301 INFO [main.py:798]
{rank 0/64} MD step = 475200 step time: 00:00:00.391303 Performance: 35.702 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:09:06,727 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 109.08 -5258.6 11955 -17214 -17214 11.628 12.144 5.479 5.9659e+05 2024-05-10 10:09:44,194 INFO [main.py:798]
{rank 0/64} MD step = 475300 step time: 00:00:00.407666 Performance: 35.701 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:09:56,365 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 109.86 -5075 12040 -17115 -17115 11.628 12.147 5.4807 5.9671e+05 2024-05-10 10:10:30,373 INFO [main.py:798]
{rank 0/64} MD step = 475400 step time: 00:00:00.326202 Performance: 35.702 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:10:37,482 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 109.66 -5377.3 12019 -17396 -17396 11.629 12.149 5.4822 5.9684e+05 2024-05-10 10:11:15,656 INFO [main.py:798]
{rank 0/64} MD step = 475500 step time: 00:00:00.432444 Performance: 35.702 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:11:26,527 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 110.68 -5125.8 12130 -17256 -17256 11.629 12.153 5.483 5.9697e+05 2024-05-10 10:12:02,610 INFO [main.py:798]
{rank 0/64} MD step = 475600 step time: 00:00:00.355637 Performance: 35.703 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:12:11,132 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 109.34 -5211.5 11984 -17195 -17195 11.631 12.155 5.4824 5.9708e+05 2024-05-10 10:12:45,829 INFO [main.py:798]
{rank 0/64} MD step = 475700 step time: 00:00:00.360683 Performance: 35.703 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:12:53,480 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 475700 95140 109.74 -5246 12028 -17274 -17274 11.631 12.157 5.4819 5.9716e+05 2024-05-10 10:13:31,089 INFO [main.py:798]
{rank 0/64} MD step = 475800 step time: 00:00:00.362722 Performance: 35.704 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:13:44,727 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 110.78 -5064.9 12142 -17207 -17207 11.63 12.16 5.4825 5.973e+05 2024-05-10 10:14:19,980 INFO [main.py:798]
{rank 0/64} MD step = 475900 step time: 00:00:00.317685 Performance: 35.704 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:14:34,479 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 109.05 -5307.7 11951 -17259 -17259 11.631 12.164 5.4828 5.9743e+05 2024-05-10 10:15:08,067 INFO [main.py:798]
{rank 0/64} MD step = 476000 step time: 00:00:00.337068 Performance: 35.704 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:15:14,905 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 109.08 -5276.8 11955 -17232 -17232 11.633 12.167 5.4853 5.9755e+05 2024-05-10 10:15:52,170 INFO [main.py:798]
{rank 0/64} MD step = 476100 step time: 00:00:00.351085 Performance: 35.704 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:15:58,885 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476100 95220 109.07 -5288.3 11955 -17243 -17243 11.634 12.169 5.4876 5.9764e+05 2024-05-10 10:16:33,096 INFO [main.py:798]
{rank 0/64} MD step = 476200 step time: 00:00:00.355266 Performance: 35.706 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:16:43,229 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 110.68 -5187.3 12131 -17318 -17318 11.634 12.173 5.4873 5.9778e+05 2024-05-10 10:17:18,698 INFO [main.py:798]
{rank 0/64} MD step = 476300 step time: 00:00:00.327470 Performance: 35.706 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:17:35,231 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 476300 95260 110.03 -5104.5 12060 -17164 -17164 11.635 12.177 5.4882 5.9789e+05 2024-05-10 10:18:09,962 INFO [main.py:798]
{rank 0/64} MD step = 476400 step time: 00:00:00.340386 Performance: 35.706 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:18:18,949 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 110.43 -5041.5 12103 -17144 -17144 11.634 12.179 5.4889 5.9801e+05 2024-05-10 10:18:53,882 INFO [main.py:798]
{rank 0/64} MD step = 476500 step time: 00:00:00.388252 Performance: 35.706 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:19:04,917 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 109.71 -5049.5 12024 -17073 -17073 11.636 12.182 5.4907 5.9814e+05 2024-05-10 10:19:40,966 INFO [main.py:798]
{rank 0/64} MD step = 476600 step time: 00:00:00.339473 Performance: 35.707 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:19:46,066 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 109.78 -5114.6 12033 -17147 -17147 11.64 12.185 5.4918 5.9826e+05 2024-05-10 10:20:21,589 INFO [main.py:798]
{rank 0/64} MD step = 476700 step time: 00:00:00.328449 Performance: 35.708 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:20:31,387 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 109.82 -5121.4 12036 -17158 -17158 11.64 12.188 5.4942 5.9837e+05 2024-05-10 10:21:08,661 INFO [main.py:798]
{rank 0/64} MD step = 476800 step time: 00:00:00.383412 Performance: 35.708 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:21:17,504 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 111.38 -4856.7 12207 -17064 -17064 11.641 12.192 5.4959 5.9846e+05 2024-05-10 10:21:51,887 INFO [main.py:798]
{rank 0/64} MD step = 476900 step time: 00:00:00.327825 Performance: 35.709 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:22:02,954 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 109.97 -5032 12052 -17084 -17084 11.641 12.194 5.4987 5.9858e+05 2024-05-10 10:22:36,267 INFO [main.py:798]
{rank 0/64} MD step = 477000 step time: 00:00:00.318001 Performance: 35.709 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:22:49,078 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 108.73 -5196.9 11917 -17114 -17114 11.641 12.196 5.5018 5.9872e+05 2024-05-10 10:23:32,040 INFO [main.py:798]
{rank 0/64} MD step = 477100 step time: 00:00:00.360138 Performance: 35.708 ns/day 0.672 hours/ns 2.066 steps/s 2024-05-10 10:23:40,529 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 109.08 -5396.7 11955 -17352 -17352 11.643 12.199 5.5021 5.988e+05 2024-05-10 10:24:13,446 INFO [main.py:798]
{rank 0/64} MD step = 477200 step time: 00:00:00.321817 Performance: 35.709 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:24:21,911 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477200 95440 110.11 -5131.5 12068 -17200 -17200 11.643 12.202 5.5042 5.9897e+05 2024-05-10 10:24:55,455 INFO [main.py:798]
{rank 0/64} MD step = 477300 step time: 00:00:00.336411 Performance: 35.710 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:25:08,053 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 109.43 -5240.4 11994 -17234 -17234 11.643 12.204 5.5068 5.991e+05 2024-05-10 10:25:45,210 INFO [main.py:798]
{rank 0/64} MD step = 477400 step time: 00:00:00.335207 Performance: 35.710 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:25:51,422 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 107.84 -5444.1 11820 -17264 -17264 11.644 12.206 5.5077 5.9918e+05 2024-05-10 10:26:24,993 INFO [main.py:798]
{rank 0/64} MD step = 477500 step time: 00:00:00.320149 Performance: 35.711 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:26:31,408 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 109.02 -5356.1 11949 -17305 -17305 11.643 12.208 5.5087 5.9931e+05 2024-05-10 10:27:06,913 INFO [main.py:798]
{rank 0/64} MD step = 477600 step time: 00:00:00.343978 Performance: 35.712 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:27:15,383 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 110.92 -5191.1 12157 -17348 -17348 11.647 12.211 5.5104 5.9944e+05 2024-05-10 10:27:51,232 INFO [main.py:798]
{rank 0/64} MD step = 477700 step time: 00:00:00.355099 Performance: 35.713 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:28:00,680 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 111.97 -4909 12272 -17181 -17181 11.646 12.213 5.5112 5.9958e+05 2024-05-10 10:28:34,975 INFO [main.py:798]
{rank 0/64} MD step = 477800 step time: 00:00:00.355098 Performance: 35.714 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:28:45,604 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 108.59 -5369.9 11902 -17272 -17272 11.648 12.218 5.5137 5.997e+05 2024-05-10 10:29:20,190 INFO [main.py:798]
{rank 0/64} MD step = 477900 step time: 00:00:00.360515 Performance: 35.714 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:29:25,747 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 477900 95580 109.9 -5138.8 12046 -17184 -17184 11.648 12.221 5.5159 5.9982e+05 2024-05-10 10:30:03,081 INFO [main.py:798]
{rank 0/64} MD step = 478000 step time: 00:00:00.343148 Performance: 35.715 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:30:11,867 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 109.77 -5215.5 12031 -17247 -17247 11.65 12.224 5.5162 5.9993e+05 2024-05-10 10:30:45,652 INFO [main.py:798]
{rank 0/64} MD step = 478100 step time: 00:00:00.355095 Performance: 35.716 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:30:52,347 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 108.66 -5265.4 11909 -17175 -17175 11.651 12.227 5.5222 6.0007e+05 2024-05-10 10:31:31,735 INFO [main.py:798]
{rank 0/64} MD step = 478200 step time: 00:00:00.354491 Performance: 35.716 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:31:40,897 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 109.56 -5125.2 12008 -17133 -17133 11.652 12.231 5.5229 6.0015e+05 2024-05-10 10:32:14,372 INFO [main.py:798]
{rank 0/64} MD step = 478300 step time: 00:00:00.324198 Performance: 35.717 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:32:21,939 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 111.43 -5042.8 12213 -17256 -17256 11.654 12.236 5.5253 6.0027e+05 2024-05-10 10:32:59,052 INFO [main.py:798]
{rank 0/64} MD step = 478400 step time: 00:00:00.357483 Performance: 35.718 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:33:12,402 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 111.07 -5157.7 12174 -17331 -17331 11.657 12.238 5.5265 6.0037e+05 2024-05-10 10:33:48,640 INFO [main.py:798]
{rank 0/64} MD step = 478500 step time: 00:00:00.325508 Performance: 35.718 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:33:56,902 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 110.37 -5318.4 12096 -17415 -17415 11.659 12.24 5.5292 6.005e+05 2024-05-10 10:34:31,457 INFO [main.py:798]
{rank 0/64} MD step = 478600 step time: 00:00:00.363673 Performance: 35.718 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:34:40,039 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 108.6 -5485.5 11903 -17388 -17388 11.66 12.241 5.5316 6.0064e+05 2024-05-10 10:35:16,688 INFO [main.py:798]
{rank 0/64} MD step = 478700 step time: 00:00:00.349998 Performance: 35.719 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:35:27,271 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 478700 95740 110.3 -5108.4 12089 -17198 -17198 11.66 12.244 5.5311 6.0073e+05 2024-05-10 10:36:04,547 INFO [main.py:798]
{rank 0/64} MD step = 478800 step time: 00:00:00.359415 Performance: 35.719 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:36:11,131 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 110.62 -5194.9 12125 -17320 -17320 11.662 12.244 5.5342 6.008e+05 2024-05-10 10:36:47,923 INFO [main.py:798]
{rank 0/64} MD step = 478900 step time: 00:00:00.371517 Performance: 35.720 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:36:56,860 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 110.32 -5298.5 12091 -17390 -17390 11.661 12.249 5.5345 6.0095e+05 2024-05-10 10:37:29,833 INFO [main.py:798]
{rank 0/64} MD step = 479000 step time: 00:00:00.343711 Performance: 35.721 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:37:37,482 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 111.18 -5054.8 12185 -17240 -17240 11.662 12.251 5.5352 6.0109e+05 2024-05-10 10:38:18,153 INFO [main.py:798]
{rank 0/64} MD step = 479100 step time: 00:00:00.353225 Performance: 35.721 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:38:28,038 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 108.51 -5437.3 11892 -17330 -17330 11.666 12.256 5.5376 6.0121e+05 2024-05-10 10:39:01,047 INFO [main.py:798]
{rank 0/64} MD step = 479200 step time: 00:00:00.352374 Performance: 35.722 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:39:08,766 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 110.81 -4944.7 12145 -17089 -17089 11.666 12.259 5.5372 6.0134e+05 2024-05-10 10:39:45,642 INFO [main.py:798]
{rank 0/64} MD step = 479300 step time: 00:00:00.368068 Performance: 35.722 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:39:56,751 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 479300 95860 111.03 -4943.8 12169 -17113 -17113 11.668 12.263 5.5371 6.0147e+05 2024-05-10 10:40:31,475 INFO [main.py:798]
{rank 0/64} MD step = 479400 step time: 00:00:00.341117 Performance: 35.723 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:40:43,160 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 110.47 -5207.8 12108 -17315 -17315 11.668 12.266 5.5385 6.0159e+05 2024-05-10 10:41:17,499 INFO [main.py:798]
{rank 0/64} MD step = 479500 step time: 00:00:00.356956 Performance: 35.723 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:41:28,548 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 109.58 -5410.2 12010 -17420 -17420 11.67 12.269 5.5381 6.0169e+05 2024-05-10 10:42:05,938 INFO [main.py:798]
{rank 0/64} MD step = 479600 step time: 00:00:00.400826 Performance: 35.723 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:42:18,573 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 108.6 -5390.3 11903 -17293 -17293 11.671 12.269 5.5392 6.0179e+05 2024-05-10 10:42:52,865 INFO [main.py:798]
{rank 0/64} MD step = 479700 step time: 00:00:00.353189 Performance: 35.723 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:43:01,335 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 110.17 -5137.6 12074 -17212 -17212 11.672 12.272 5.5399 6.0193e+05 2024-05-10 10:43:34,111 INFO [main.py:798]
{rank 0/64} MD step = 479800 step time: 00:00:00.337309 Performance: 35.724 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:43:44,776 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 108.11 -5543.3 11849 -17392 -17392 11.673 12.273 5.5429 6.0203e+05 2024-05-10 10:44:22,587 INFO [main.py:798]
{rank 0/64} MD step = 479900 step time: 00:00:00.376978 Performance: 35.724 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:44:29,996 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 110.22 -5356.2 12081 -17437 -17437 11.676 12.275 5.5455 6.0216e+05 2024-05-10 10:45:04,860 INFO [main.py:798]
{rank 0/64} MD step = 480000 step time: 00:00:00.338468 Performance: 35.725 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:45:13,369 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 111.09 -4972.1 12176 -17148 -17148 11.676 12.276 5.5469 6.0229e+05 2024-05-10 10:45:48,608 INFO [main.py:798]
{rank 0/64} MD step = 480100 step time: 00:00:00.382444 Performance: 35.726 ns/day 0.672 hours/ns 2.067 steps/s 2024-05-10 10:45:55,080 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480100 96020 109.9 -5150.1 12045 -17196 -17196 11.677 12.278 5.5484 6.0238e+05 2024-05-10 10:46:33,727 INFO [main.py:798]
{rank 0/64} MD step = 480200 step time: 00:00:00.343602 Performance: 35.726 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:46:42,244 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 111.06 -5040 12172 -17212 -17212 11.678 12.278 5.5482 6.0255e+05 2024-05-10 10:47:16,217 INFO [main.py:798]
{rank 0/64} MD step = 480300 step time: 00:00:00.362995 Performance: 35.727 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:47:31,059 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 110.8 -5310.6 12144 -17455 -17455 11.68 12.281 5.5504 6.0262e+05 2024-05-10 10:48:05,863 INFO [main.py:798]
{rank 0/64} MD step = 480400 step time: 00:00:00.387793 Performance: 35.727 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:48:14,184 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 109.97 -5160.1 12053 -17213 -17213 11.678 12.285 5.5522 6.0277e+05 2024-05-10 10:48:49,582 INFO [main.py:798]
{rank 0/64} MD step = 480500 step time: 00:00:00.333740 Performance: 35.728 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:48:57,793 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 110.49 -5233.1 12109 -17343 -17343 11.678 12.288 5.5527 6.0291e+05 2024-05-10 10:49:30,466 INFO [main.py:798]
{rank 0/64} MD step = 480600 step time: 00:00:00.337923 Performance: 35.729 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:49:39,387 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480600 96120 109.9 -5422.4 12045 -17468 -17468 11.679 12.289 5.5556 6.0301e+05 2024-05-10 10:50:12,416 INFO [main.py:798]
{rank 0/64} MD step = 480700 step time: 00:00:00.339537 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:50:21,866 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 480700 96140 108.95 -5400.3 11941 -17342 -17342 11.678 12.291 5.5572 6.0315e+05 2024-05-10 10:50:57,862 INFO [main.py:798]
{rank 0/64} MD step = 480800 step time: 00:00:00.337634 Performance: 35.730 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:51:03,449 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 111.24 -5125.5 12192 -17318 -17318 11.68 12.295 5.5593 6.0328e+05 2024-05-10 10:51:39,492 INFO [main.py:798]
{rank 0/64} MD step = 480900 step time: 00:00:00.333198 Performance: 35.731 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:51:49,906 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 109.39 -5329.5 11989 -17319 -17319 11.679 12.297 5.5603 6.0338e+05 2024-05-10 10:52:24,543 INFO [main.py:798]
{rank 0/64} MD step = 481000 step time: 00:00:00.381447 Performance: 35.732 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:52:30,727 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 109.57 -5279.6 12009 -17288 -17288 11.68 12.299 5.5635 6.0351e+05 2024-05-10 10:53:09,116 INFO [main.py:798]
{rank 0/64} MD step = 481100 step time: 00:00:00.360181 Performance: 35.733 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:53:16,789 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481100 96220 111.01 -5167.7 12167 -17335 -17335 11.683 12.301 5.5663 6.036e+05 2024-05-10 10:53:51,271 INFO [main.py:798]
{rank 0/64} MD step = 481200 step time: 00:00:00.332301 Performance: 35.733 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:54:06,668 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 109.53 -5482.2 12004 -17486 -17486 11.684 12.303 5.5669 6.0372e+05 2024-05-10 10:54:41,417 INFO [main.py:798]
{rank 0/64} MD step = 481300 step time: 00:00:00.343884 Performance: 35.733 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:54:54,947 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 110.28 -5347.6 12087 -17435 -17435 11.687 12.306 5.5677 6.0386e+05 2024-05-10 10:55:28,522 INFO [main.py:798]
{rank 0/64} MD step = 481400 step time: 00:00:00.339927 Performance: 35.733 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:55:36,315 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 108.71 -5388.2 11915 -17303 -17303 11.688 12.307 5.5701 6.0398e+05 2024-05-10 10:56:10,316 INFO [main.py:798]
{rank 0/64} MD step = 481500 step time: 00:00:00.327581 Performance: 35.734 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:56:18,943 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 109.97 -5501.3 12052 -17554 -17554 11.689 12.308 5.5712 6.0406e+05 2024-05-10 10:56:52,192 INFO [main.py:798]
{rank 0/64} MD step = 481600 step time: 00:00:00.328494 Performance: 35.735 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:56:59,639 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 481600 96320 109.53 -5370 12005 -17375 -17375 11.689 12.31 5.5714 6.0421e+05 2024-05-10 10:57:34,498 INFO [main.py:798]
{rank 0/64} MD step = 481700 step time: 00:00:00.337866 Performance: 35.736 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:57:42,391 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 111.63 -5099.7 12235 -17334 -17334 11.691 12.312 5.5717 6.0431e+05 2024-05-10 10:58:17,978 INFO [main.py:798]
{rank 0/64} MD step = 481800 step time: 00:00:00.351001 Performance: 35.737 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:58:28,556 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 109.04 -5316 11950 -17266 -17266 11.691 12.313 5.5732 6.0443e+05 2024-05-10 10:59:03,393 INFO [main.py:798]
{rank 0/64} MD step = 481900 step time: 00:00:00.365618 Performance: 35.738 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:59:12,776 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 109.61 -5365.4 12013 -17378 -17378 11.69 12.313 5.5728 6.0452e+05 2024-05-10 10:59:46,240 INFO [main.py:798]
{rank 0/64} MD step = 482000 step time: 00:00:00.332622 Performance: 35.738 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 10:59:56,175 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 110.18 -5500.5 12076 -17576 -17576 11.691 12.314 5.574 6.0462e+05 2024-05-10 11:00:30,787 INFO [main.py:798]
{rank 0/64} MD step = 482100 step time: 00:00:00.381948 Performance: 35.739 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 11:00:37,934 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482100 96420 110.71 -5144.8 12134 -17279 -17279 11.69 12.316 5.5732 6.0475e+05 2024-05-10 11:01:14,360 INFO [main.py:798]
{rank 0/64} MD step = 482200 step time: 00:00:00.326376 Performance: 35.740 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 11:01:23,545 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 108.31 -5568.6 11871 -17439 -17439 11.693 12.318 5.573 6.0486e+05 2024-05-10 11:01:57,237 INFO [main.py:798]
{rank 0/64} MD step = 482300 step time: 00:00:00.321967 Performance: 35.741 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 11:02:04,457 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 110.74 -5346.6 12137 -17484 -17484 11.696 12.32 5.5722 6.0498e+05 2024-05-10 11:02:41,678 INFO [main.py:798]
{rank 0/64} MD step = 482400 step time: 00:00:00.342139 Performance: 35.741 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-10 11:02:46,250 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482400 96480 109.86 -5598.9 12041 -17640 -17640 11.698 12.322 5.5734 6.0509e+05 2024-05-10 11:03:23,618 INFO [main.py:798]
{rank 0/64} MD step = 482500 step time: 00:00:00.355142 Performance: 35.742 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-10 11:03:31,960 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 110.99 -5561.4 12165 -17726 -17726 11.699 12.325 5.5735 6.0517e+05 2024-05-10 11:04:08,159 INFO [main.py:798]
{rank 0/64} MD step = 482600 step time: 00:00:00.339552 Performance: 35.743 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-10 11:04:39,303 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 108.96 -5638.2 11943 -17581 -17581 11.699 12.326 5.5727 6.0529e+05 2024-05-10 11:05:20,748 INFO [main.py:798]
{rank 0/64} MD step = 482700 step time: 00:00:00.342073 Performance: 35.739 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 11:05:35,667 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 108.8 -5839.3 11925 -17764 -17764 11.7 12.328 5.5735 6.054e+05 2024-05-10 11:06:11,663 INFO [main.py:798]
{rank 0/64} MD step = 482800 step time: 00:00:00.374286 Performance: 35.739 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 11:06:25,735 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 107.97 -5755.5 11833 -17589 -17589 11.703 12.331 5.5753 6.0558e+05 2024-05-10 11:07:03,359 INFO [main.py:798]
{rank 0/64} MD step = 482900 step time: 00:00:00.373797 Performance: 35.738 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 11:07:18,340 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 482900 96580 111.1 -5505.4 12177 -17682 -17682 11.704 12.334 5.5763 6.0567e+05 2024-05-10 11:07:54,074 INFO [main.py:798]
{rank 0/64} MD step = 483000 step time: 00:00:00.347199 Performance: 35.738 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 11:08:06,179 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483000 96600 108.16 -5594.7 11854 -17449 -17449 11.705 12.335 5.5783 6.058e+05 2024-05-10 11:08:39,992 INFO [main.py:798]
{rank 0/64} MD step = 483100 step time: 00:00:00.325103 Performance: 35.738 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 11:08:49,219 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 110.59 -5480.5 12121 -17601 -17601 11.705 12.338 5.5799 6.0587e+05 2024-05-10 11:09:25,508 INFO [main.py:798]
{rank 0/64} MD step = 483200 step time: 00:00:00.337452 Performance: 35.739 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 11:09:31,473 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 111.06 -5503.4 12172 -17676 -17676 11.707 12.341 5.5804 6.0601e+05 2024-05-10 11:10:09,579 INFO [main.py:798]
{rank 0/64} MD step = 483300 step time: 00:00:00.362066 Performance: 35.739 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 11:10:17,022 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 108.96 -5819.5 11942 -17762 -17762 11.706 12.344 5.5797 6.0614e+05 2024-05-10 11:10:49,994 INFO [main.py:798]
{rank 0/64} MD step = 483400 step time: 00:00:00.344530 Performance: 35.740 ns/day 0.672 hours/ns 2.068 steps/s 2024-05-10 11:10:54,914 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 110.43 -5565.1 12103 -17668 -17668 11.709 12.346 5.5815 6.0628e+05 2024-05-10 11:11:34,329 INFO [main.py:798]
{rank 0/64} MD step = 483500 step time: 00:00:00.390039 Performance: 35.741 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-10 11:11:42,640 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 109.39 -5776.1 11989 -17765 -17765 11.71 12.35 5.5836 6.0639e+05 2024-05-10 11:12:16,422 INFO [main.py:798]
{rank 0/64} MD step = 483600 step time: 00:00:00.331909 Performance: 35.742 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-10 11:12:30,477 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 111.37 -5201.3 12206 -17407 -17407 11.714 12.354 5.5853 6.0657e+05 2024-05-10 11:13:06,146 INFO [main.py:798]
{rank 0/64} MD step = 483700 step time: 00:00:00.365801 Performance: 35.742 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-10 11:13:11,561 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 107.77 -5705.7 11811 -17517 -17517 11.715 12.355 5.5887 6.0666e+05 2024-05-10 11:13:48,167 INFO [main.py:798]
{rank 0/64} MD step = 483800 step time: 00:00:00.329821 Performance: 35.743 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-10 11:13:57,334 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 110.14 -5373.3 12072 -17445 -17445 11.719 12.358 5.5884 6.0679e+05 2024-05-10 11:14:31,621 INFO [main.py:798]
{rank 0/64} MD step = 483900 step time: 00:00:00.362996 Performance: 35.743 ns/day 0.671 hours/ns 2.068 steps/s 2024-05-10 11:14:40,764 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 483900 96780 112.42 -5107.8 12322 -17430 -17430 11.72 12.363 5.59 6.069e+05 2024-05-10 11:15:15,558 INFO [main.py:798]
{rank 0/64} MD step = 484000 step time: 00:00:00.369226 Performance: 35.744 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:15:23,777 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 108.89 -5322.3 11935 -17257 -17257 11.72 12.367 5.5911 6.0705e+05 2024-05-10 11:15:59,030 INFO [main.py:798]
{rank 0/64} MD step = 484100 step time: 00:00:00.337370 Performance: 35.745 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:16:07,897 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 108.12 -5302.5 11850 -17153 -17153 11.722 12.371 5.5915 6.0714e+05 2024-05-10 11:16:42,213 INFO [main.py:798]
{rank 0/64} MD step = 484200 step time: 00:00:00.330524 Performance: 35.746 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:16:49,714 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 110.53 -5359.4 12114 -17473 -17473 11.722 12.374 5.5928 6.0726e+05 2024-05-10 11:17:23,471 INFO [main.py:798]
{rank 0/64} MD step = 484300 step time: 00:00:00.356576 Performance: 35.747 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:17:35,603 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 108.75 -5382.3 11919 -17302 -17302 11.724 12.376 5.5942 6.0739e+05 2024-05-10 11:18:10,044 INFO [main.py:798]
{rank 0/64} MD step = 484400 step time: 00:00:00.328708 Performance: 35.747 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:18:19,472 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 112.75 -5097.7 12358 -17456 -17456 11.725 12.378 5.5951 6.0749e+05 2024-05-10 11:18:54,041 INFO [main.py:798]
{rank 0/64} MD step = 484500 step time: 00:00:00.362711 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:19:04,099 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 108.7 -5437.6 11914 -17352 -17352 11.727 12.381 5.596 6.0762e+05 2024-05-10 11:19:42,343 INFO [main.py:798]
{rank 0/64} MD step = 484600 step time: 00:00:00.329764 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:19:50,392 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 108.98 -5336.8 11944 -17281 -17281 11.728 12.382 5.5947 6.0772e+05 2024-05-10 11:20:31,172 INFO [main.py:798]
{rank 0/64} MD step = 484700 step time: 00:00:00.390371 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:20:37,251 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 484700 96940 111.07 -5178.9 12173 -17352 -17352 11.73 12.384 5.5941 6.0785e+05 2024-05-10 11:21:16,467 INFO [main.py:798]
{rank 0/64} MD step = 484800 step time: 00:00:00.393818 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:21:22,578 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 111.03 -5407.8 12169 -17577 -17577 11.732 12.385 5.5963 6.0796e+05 2024-05-10 11:22:00,830 INFO [main.py:798]
{rank 0/64} MD step = 484900 step time: 00:00:00.378795 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:22:11,954 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 109.8 -5478.1 12034 -17512 -17512 11.734 12.388 5.5985 6.0808e+05 2024-05-10 11:22:50,526 INFO [main.py:798]
{rank 0/64} MD step = 485000 step time: 00:00:00.385118 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:23:01,332 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 485000 97000 109.92 -5435 12047 -17482 -17482 11.735 12.391 5.6002 6.082e+05 2024-05-10 11:23:39,791 INFO [main.py:798]
{rank 0/64} MD step = 485100 step time: 00:00:00.376958 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:23:46,268 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 108.55 -5731.7 11897 -17629 -17629 11.736 12.394 5.603 6.0831e+05 2024-05-10 11:24:23,503 INFO [main.py:798]
{rank 0/64} MD step = 485200 step time: 00:00:00.342230 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:24:31,642 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 109.88 -5508.1 12043 -17551 -17551 11.738 12.396 5.6019 6.0841e+05 2024-05-10 11:25:09,258 INFO [main.py:798]
{rank 0/64} MD step = 485300 step time: 00:00:00.413561 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:25:19,260 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 109.6 -5494.3 12012 -17507 -17507 11.739 12.398 5.6024 6.0855e+05 2024-05-10 11:25:59,025 INFO [main.py:798]
{rank 0/64} MD step = 485400 step time: 00:00:00.372873 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:26:07,957 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 110.66 -5535.8 12128 -17664 -17664 11.74 12.4 5.602 6.0866e+05 2024-05-10 11:26:45,805 INFO [main.py:798]
{rank 0/64} MD step = 485500 step time: 00:00:00.404498 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:26:52,680 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 112.14 -5249.4 12290 -17540 -17540 11.739 12.403 5.6043 6.0883e+05 2024-05-10 11:27:33,255 INFO [main.py:798]
{rank 0/64} MD step = 485600 step time: 00:00:00.407576 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:27:40,223 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 111.69 -5432.8 12241 -17674 -17674 11.737 12.405 5.6045 6.0894e+05 2024-05-10 11:28:18,313 INFO [main.py:798]
{rank 0/64} MD step = 485700 step time: 00:00:00.369229 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:29:00,328 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 110.34 -5591.6 12093 -17685 -17685 11.741 12.407 5.6062 6.091e+05 2024-05-10 11:29:37,860 INFO [main.py:798]
{rank 0/64} MD step = 485800 step time: 00:00:00.395408 Performance: 35.745 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:29:43,549 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 110.82 -5561.5 12146 -17707 -17707 11.743 12.408 5.6069 6.0922e+05 2024-05-10 11:30:22,698 INFO [main.py:798]
{rank 0/64} MD step = 485900 step time: 00:00:00.396614 Performance: 35.746 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:30:30,275 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 110.42 -5436.2 12102 -17538 -17538 11.743 12.411 5.6082 6.0932e+05 2024-05-10 11:31:07,998 INFO [main.py:798]
{rank 0/64} MD step = 486000 step time: 00:00:00.369516 Performance: 35.746 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:31:14,766 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 109.91 -5467.2 12047 -17514 -17514 11.744 12.412 5.6082 6.0948e+05 2024-05-10 11:31:52,859 INFO [main.py:798]
{rank 0/64} MD step = 486100 step time: 00:00:00.409773 Performance: 35.747 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:32:00,877 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 108.9 -5400.8 11936 -17336 -17336 11.744 12.414 5.6094 6.0959e+05 2024-05-10 11:32:40,730 INFO [main.py:798]
{rank 0/64} MD step = 486200 step time: 00:00:00.405319 Performance: 35.747 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:32:47,252 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 109.1 -5805.3 11958 -17763 -17763 11.745 12.418 5.6095 6.0968e+05 2024-05-10 11:33:24,939 INFO [main.py:798]
{rank 0/64} MD step = 486300 step time: 00:00:00.385298 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:33:30,920 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 111.49 -5172.5 12219 -17392 -17392 11.747 12.42 5.6097 6.0979e+05 2024-05-10 11:34:08,956 INFO [main.py:798]
{rank 0/64} MD step = 486400 step time: 00:00:00.391983 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:34:16,842 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 486400 97280 110.2 -5353.3 12078 -17431 -17431 11.75 12.421 5.6104 6.0995e+05 2024-05-10 11:34:59,568 INFO [main.py:798]
{rank 0/64} MD step = 486500 step time: 00:00:00.429519 Performance: 35.748 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:35:05,204 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 110.61 -5227.2 12123 -17350 -17350 11.751 12.422 5.6109 6.1008e+05 2024-05-10 11:35:42,528 INFO [main.py:798]
{rank 0/64} MD step = 486600 step time: 00:00:00.390106 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:35:47,735 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 110.36 -5347.3 12096 -17443 -17443 11.753 12.424 5.6077 6.1015e+05 2024-05-10 11:36:28,091 INFO [main.py:798]
{rank 0/64} MD step = 486700 step time: 00:00:00.389838 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:36:36,151 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 110.14 -5503.1 12071 -17574 -17574 11.752 12.426 5.6095 6.1032e+05 2024-05-10 11:37:14,333 INFO [main.py:798]
{rank 0/64} MD step = 486800 step time: 00:00:00.379532 Performance: 35.749 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:37:20,484 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 109.88 -5459.4 12043 -17502 -17502 11.752 12.427 5.611 6.1046e+05 2024-05-10 11:37:57,571 INFO [main.py:798]
{rank 0/64} MD step = 486900 step time: 00:00:00.390570 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:38:05,985 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 109.04 -5622.3 11951 -17574 -17574 11.752 12.43 5.6093 6.1051e+05 2024-05-10 11:38:44,517 INFO [main.py:798]
{rank 0/64} MD step = 487000 step time: 00:00:00.439871 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:38:50,426 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 110.22 -5447.2 12080 -17527 -17527 11.752 12.431 5.6094 6.1066e+05 2024-05-10 11:39:29,219 INFO [main.py:798]
{rank 0/64} MD step = 487100 step time: 00:00:00.407757 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:39:45,664 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 487100 97420 110.57 -5354.9 12118 -17473 -17473 11.756 12.433 5.6074 6.1079e+05 2024-05-10 11:40:24,890 INFO [main.py:798]
{rank 0/64} MD step = 487200 step time: 00:00:00.450719 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:40:31,170 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 111.21 -5292.1 12188 -17480 -17480 11.759 12.436 5.6067 6.1091e+05 2024-05-10 11:41:09,129 INFO [main.py:798]
{rank 0/64} MD step = 487300 step time: 00:00:00.389722 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:41:22,117 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 109.85 -5330.3 12040 -17370 -17370 11.76 12.439 5.6069 6.1102e+05 2024-05-10 11:42:02,550 INFO [main.py:798]
{rank 0/64} MD step = 487400 step time: 00:00:00.413478 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:42:09,212 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 110.32 -5244.9 12091 -17336 -17336 11.762 12.44 5.6067 6.1118e+05 2024-05-10 11:42:47,491 INFO [main.py:798]
{rank 0/64} MD step = 487500 step time: 00:00:00.384338 Performance: 35.750 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:42:52,708 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 109.93 -5470.9 12048 -17519 -17519 11.762 12.443 5.6055 6.1125e+05 2024-05-10 11:43:29,800 INFO [main.py:798]
{rank 0/64} MD step = 487600 step time: 00:00:00.370916 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:43:39,529 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 110.45 -5451.3 12106 -17557 -17557 11.763 12.444 5.6052 6.1135e+05 2024-05-10 11:44:16,738 INFO [main.py:798]
{rank 0/64} MD step = 487700 step time: 00:00:00.337999 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:44:29,603 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 110.27 -5401.7 12086 -17488 -17488 11.765 12.446 5.6076 6.1148e+05 2024-05-10 11:45:06,191 INFO [main.py:798]
{rank 0/64} MD step = 487800 step time: 00:00:00.391780 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:45:13,974 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 108.25 -5581.6 11865 -17446 -17446 11.766 12.448 5.6081 6.1161e+05 2024-05-10 11:45:52,517 INFO [main.py:798]
{rank 0/64} MD step = 487900 step time: 00:00:00.358521 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:46:05,084 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 109.98 -5500.8 12054 -17554 -17554 11.768 12.449 5.6103 6.1174e+05 2024-05-10 11:46:46,460 INFO [main.py:798]
{rank 0/64} MD step = 488000 step time: 00:00:00.391837 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:46:53,408 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488000 97600 110.85 -5333.4 12150 -17483 -17483 11.768 12.451 5.6115 6.1186e+05 2024-05-10 11:47:31,401 INFO [main.py:798]
{rank 0/64} MD step = 488100 step time: 00:00:00.376480 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:47:38,361 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488100 97620 109.33 -5401.6 11983 -17384 -17384 11.772 12.452 5.6117 6.1201e+05 2024-05-10 11:48:20,609 INFO [main.py:798]
{rank 0/64} MD step = 488200 step time: 00:00:00.420534 Performance: 35.751 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:48:27,145 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 111.37 -5392.6 12206 -17599 -17599 11.774 12.454 5.6143 6.1211e+05 2024-05-10 11:49:04,910 INFO [main.py:798]
{rank 0/64} MD step = 488300 step time: 00:00:00.391328 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:49:15,693 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 108.66 -5711.3 11909 -17621 -17621 11.778 12.454 5.6154 6.122e+05 2024-05-10 11:49:53,270 INFO [main.py:798]
{rank 0/64} MD step = 488400 step time: 00:00:00.413636 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:49:59,047 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 111.28 -5384 12197 -17581 -17581 11.78 12.457 5.6149 6.1231e+05 2024-05-10 11:50:38,234 INFO [main.py:798]
{rank 0/64} MD step = 488500 step time: 00:00:00.386622 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:50:50,629 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 109.65 -5637.1 12018 -17655 -17655 11.784 12.459 5.6162 6.1248e+05 2024-05-10 11:51:25,838 INFO [main.py:798]
{rank 0/64} MD step = 488600 step time: 00:00:00.355780 Performance: 35.752 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:51:30,678 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 110.62 -5440.4 12124 -17565 -17565 11.786 12.46 5.6173 6.126e+05 2024-05-10 11:52:11,655 INFO [main.py:798]
{rank 0/64} MD step = 488700 step time: 00:00:00.417204 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:52:18,063 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 488700 97740 107.41 -5910 11773 -17683 -17683 11.786 12.46 5.6189 6.1271e+05 2024-05-10 11:52:57,339 INFO [main.py:798]
{rank 0/64} MD step = 488800 step time: 00:00:00.391649 Performance: 35.753 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:53:03,824 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 109.36 -5688.6 11986 -17675 -17675 11.789 12.463 5.6206 6.1287e+05 2024-05-10 11:53:42,214 INFO [main.py:798]
{rank 0/64} MD step = 488900 step time: 00:00:00.380490 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:53:49,873 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 110.85 -5591.9 12149 -17741 -17741 11.792 12.464 5.6208 6.1297e+05 2024-05-10 11:54:29,719 INFO [main.py:798]
{rank 0/64} MD step = 489000 step time: 00:00:00.399340 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:54:37,621 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 110.06 -5495.8 12063 -17559 -17559 11.793 12.464 5.6222 6.1312e+05 2024-05-10 11:55:14,213 INFO [main.py:798]
{rank 0/64} MD step = 489100 step time: 00:00:00.394186 Performance: 35.754 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:55:21,621 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 109.37 -5573.4 11987 -17561 -17561 11.796 12.465 5.6225 6.1322e+05 2024-05-10 11:55:58,917 INFO [main.py:798]
{rank 0/64} MD step = 489200 step time: 00:00:00.394916 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:56:08,904 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489200 97840 108.33 -5772.4 11874 -17646 -17646 11.8 12.467 5.6245 6.1329e+05 2024-05-10 11:56:47,152 INFO [main.py:798]
{rank 0/64} MD step = 489300 step time: 00:00:00.395920 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:56:53,986 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 110.74 -5654.4 12137 -17792 -17792 11.804 12.467 5.6245 6.1343e+05 2024-05-10 11:57:31,571 INFO [main.py:798]
{rank 0/64} MD step = 489400 step time: 00:00:00.349622 Performance: 35.755 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:57:37,554 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 111.28 -5582.4 12197 -17779 -17779 11.807 12.469 5.6239 6.1357e+05 2024-05-10 11:58:14,174 INFO [main.py:798]
{rank 0/64} MD step = 489500 step time: 00:00:00.400611 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:58:22,412 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489500 97900 108.08 -5907.1 11846 -17753 -17753 11.809 12.472 5.6241 6.1372e+05 2024-05-10 11:59:00,884 INFO [main.py:798]
{rank 0/64} MD step = 489600 step time: 00:00:00.360474 Performance: 35.757 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:59:05,860 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 111.14 -5345.8 12181 -17526 -17526 11.812 12.474 5.6264 6.1385e+05 2024-05-10 11:59:44,979 INFO [main.py:798]
{rank 0/64} MD step = 489700 step time: 00:00:00.358235 Performance: 35.757 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 11:59:51,914 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 489700 97940 110.48 -5526.9 12109 -17636 -17636 11.815 12.475 5.6279 6.1395e+05 2024-05-10 12:00:33,190 INFO [main.py:798]
{rank 0/64} MD step = 489800 step time: 00:00:00.423135 Performance: 35.757 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:00:40,633 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 110.38 -5503.9 12097 -17601 -17601 11.818 12.477 5.6278 6.141e+05 2024-05-10 12:01:18,386 INFO [main.py:798]
{rank 0/64} MD step = 489900 step time: 00:00:00.380474 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:01:34,391 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 108.78 -5654.9 11922 -17577 -17577 11.82 12.48 5.6295 6.1424e+05 2024-05-10 12:02:14,712 INFO [main.py:798]
{rank 0/64} MD step = 490000 step time: 00:00:00.411943 Performance: 35.756 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:02:22,481 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 490000 98000 110.95 -5414 12160 -17574 -17574 11.823 12.483 5.6309 6.1437e+05 2024-05-10 12:03:01,517 INFO [main.py:798]
{rank 0/64} MD step = 490100 step time: 00:00:00.398145 Performance: 35.757 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:03:11,282 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 110.45 -5695.3 12106 -17801 -17801 11.826 12.486 5.6317 6.145e+05 2024-05-10 12:03:49,943 INFO [main.py:798]
{rank 0/64} MD step = 490200 step time: 00:00:00.387528 Performance: 35.757 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:03:58,599 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 110.94 -5694.5 12160 -17854 -17854 11.829 12.488 5.6323 6.1463e+05 2024-05-10 12:04:36,546 INFO [main.py:798]
{rank 0/64} MD step = 490300 step time: 00:00:00.421099 Performance: 35.757 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:04:43,146 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 110.02 -5637.3 12059 -17696 -17696 11.832 12.49 5.6326 6.1477e+05 2024-05-10 12:05:19,390 INFO [main.py:798]
{rank 0/64} MD step = 490400 step time: 00:00:00.378353 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:05:25,302 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 109.98 -5592.4 12054 -17647 -17647 11.835 12.491 5.6343 6.1488e+05 2024-05-10 12:06:02,684 INFO [main.py:798]
{rank 0/64} MD step = 490500 step time: 00:00:00.397201 Performance: 35.758 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:06:08,882 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 110.18 -5636.7 12076 -17713 -17713 11.837 12.494 5.6359 6.1496e+05 2024-05-10 12:06:46,171 INFO [main.py:798]
{rank 0/64} MD step = 490600 step time: 00:00:00.368453 Performance: 35.759 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:06:55,734 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 110.68 -5556.2 12131 -17687 -17687 11.84 12.495 5.6368 6.1513e+05 2024-05-10 12:07:32,020 INFO [main.py:798]
{rank 0/64} MD step = 490700 step time: 00:00:00.394325 Performance: 35.760 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:07:39,123 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 109.81 -5565.9 12035 -17601 -17601 11.842 12.496 5.635 6.1526e+05 2024-05-10 12:08:16,243 INFO [main.py:798]
{rank 0/64} MD step = 490800 step time: 00:00:00.398523 Performance: 35.760 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:08:23,398 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 109.95 -5503.8 12051 -17555 -17555 11.842 12.497 5.6341 6.1538e+05 2024-05-10 12:09:00,363 INFO [main.py:798]
{rank 0/64} MD step = 490900 step time: 00:00:00.361627 Performance: 35.761 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:09:17,414 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 109.56 -5372.5 12008 -17380 -17380 11.844 12.5 5.6338 6.155e+05 2024-05-10 12:09:56,056 INFO [main.py:798]
{rank 0/64} MD step = 491000 step time: 00:00:00.394018 Performance: 35.760 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:10:05,907 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 108.88 -5477 11934 -17411 -17411 11.847 12.502 5.6355 6.1564e+05 2024-05-10 12:10:45,708 INFO [main.py:798]
{rank 0/64} MD step = 491100 step time: 00:00:00.349670 Performance: 35.760 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:10:51,978 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491100 98220 106.6 -5906 11683 -17589 -17589 11.85 12.505 5.6356 6.1575e+05 2024-05-10 12:11:29,103 INFO [main.py:798]
{rank 0/64} MD step = 491200 step time: 00:00:00.371455 Performance: 35.760 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:11:38,481 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 110.07 -5314.3 12064 -17378 -17378 11.85 12.506 5.6362 6.1589e+05 2024-05-10 12:12:17,547 INFO [main.py:798]
{rank 0/64} MD step = 491300 step time: 00:00:00.367891 Performance: 35.760 ns/day 0.671 hours/ns 2.069 steps/s 2024-05-10 12:12:24,209 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491300 98260 112.4 -5245.7 12320 -17565 -17565 11.854 12.51 5.638 6.1596e+05 2024-05-10 12:13:00,823 INFO [main.py:798]
{rank 0/64} MD step = 491400 step time: 00:00:00.368169 Performance: 35.761 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:13:07,942 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 111.41 -5251.6 12210 -17462 -17462 11.856 12.511 5.6379 6.1612e+05 2024-05-10 12:13:44,983 INFO [main.py:798]
{rank 0/64} MD step = 491500 step time: 00:00:00.379566 Performance: 35.762 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:13:51,858 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 491500 98300 109.4 -5356 11990 -17346 -17346 11.859 12.511 5.6373 6.1627e+05 2024-05-10 12:14:29,188 INFO [main.py:798]
{rank 0/64} MD step = 491600 step time: 00:00:00.344373 Performance: 35.762 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:14:34,671 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 111.19 -5385.3 12186 -17572 -17572 11.862 12.511 5.6373 6.1632e+05 2024-05-10 12:15:12,611 INFO [main.py:798]
{rank 0/64} MD step = 491700 step time: 00:00:00.349188 Performance: 35.763 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:15:23,875 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 110.89 -5453.3 12153 -17607 -17607 11.865 12.513 5.6378 6.1647e+05 2024-05-10 12:16:00,709 INFO [main.py:798]
{rank 0/64} MD step = 491800 step time: 00:00:00.392639 Performance: 35.763 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:16:07,758 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 108.57 -5721.5 11899 -17620 -17620 11.868 12.516 5.6373 6.1656e+05 2024-05-10 12:16:44,845 INFO [main.py:798]
{rank 0/64} MD step = 491900 step time: 00:00:00.358410 Performance: 35.764 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:16:51,475 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 110.85 -5273.9 12149 -17423 -17423 11.871 12.516 5.6385 6.1669e+05 2024-05-10 12:17:28,931 INFO [main.py:798]
{rank 0/64} MD step = 492000 step time: 00:00:00.364991 Performance: 35.764 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:17:40,352 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 108.75 -5487.2 11919 -17407 -17407 11.873 12.517 5.6396 6.1682e+05 2024-05-10 12:18:18,334 INFO [main.py:798]
{rank 0/64} MD step = 492100 step time: 00:00:00.348114 Performance: 35.764 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:18:26,846 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 109.6 -5472.6 12013 -17485 -17485 11.877 12.517 5.6424 6.1693e+05 2024-05-10 12:19:03,806 INFO [main.py:798]
{rank 0/64} MD step = 492200 step time: 00:00:00.350727 Performance: 35.765 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:19:12,042 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 108.34 -5654.4 11874 -17529 -17529 11.879 12.519 5.6443 6.1704e+05 2024-05-10 12:19:50,261 INFO [main.py:798]
{rank 0/64} MD step = 492300 step time: 00:00:00.397517 Performance: 35.765 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:19:58,848 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 492300 98460 108.35 -5756.5 11875 -17632 -17632 11.881 12.522 5.6436 6.172e+05 2024-05-10 12:20:35,617 INFO [main.py:798]
{rank 0/64} MD step = 492400 step time: 00:00:00.377088 Performance: 35.765 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:20:42,841 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 108.19 -5861.5 11858 -17720 -17720 11.883 12.523 5.6419 6.173e+05 2024-05-10 12:21:19,778 INFO [main.py:798]
{rank 0/64} MD step = 492500 step time: 00:00:00.369565 Performance: 35.766 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:21:25,149 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 108.89 -5692 11935 -17627 -17627 11.885 12.523 5.6435 6.174e+05 2024-05-10 12:22:05,798 INFO [main.py:798]
{rank 0/64} MD step = 492600 step time: 00:00:00.365336 Performance: 35.766 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:22:12,782 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 111.27 -5435 12195 -17630 -17630 11.888 12.523 5.6434 6.1751e+05 2024-05-10 12:22:49,480 INFO [main.py:798]
{rank 0/64} MD step = 492700 step time: 00:00:00.379549 Performance: 35.767 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:22:56,123 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 111.24 -5446.5 12192 -17639 -17639 11.889 12.522 5.6438 6.1767e+05 2024-05-10 12:23:33,101 INFO [main.py:798]
{rank 0/64} MD step = 492800 step time: 00:00:00.387459 Performance: 35.768 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:23:37,688 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 110.32 -5601.4 12091 -17693 -17693 11.891 12.522 5.6439 6.1778e+05 2024-05-10 12:24:16,599 INFO [main.py:798]
{rank 0/64} MD step = 492900 step time: 00:00:00.395892 Performance: 35.768 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:24:26,666 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 108.65 -5707.2 11908 -17616 -17616 11.893 12.523 5.6444 6.1788e+05 2024-05-10 12:25:02,972 INFO [main.py:798]
{rank 0/64} MD step = 493000 step time: 00:00:00.354398 Performance: 35.769 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:25:09,920 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 110.15 -5721.6 12073 -17794 -17794 11.895 12.524 5.6445 6.1801e+05 2024-05-10 12:25:48,028 INFO [main.py:798]
{rank 0/64} MD step = 493100 step time: 00:00:00.369361 Performance: 35.769 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:26:00,381 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 109.77 -5595.9 12031 -17627 -17627 11.897 12.525 5.6448 6.1814e+05 2024-05-10 12:26:37,248 INFO [main.py:798]
{rank 0/64} MD step = 493200 step time: 00:00:00.359617 Performance: 35.769 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:27:15,599 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 110.69 -5447.4 12132 -17579 -17579 11.898 12.526 5.6453 6.1827e+05 2024-05-10 12:27:53,809 INFO [main.py:798]
{rank 0/64} MD step = 493300 step time: 00:00:00.401456 Performance: 35.765 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:28:03,451 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 110.11 -5464.9 12068 -17533 -17533 11.898 12.525 5.6461 6.1841e+05 2024-05-10 12:28:39,727 INFO [main.py:798]
{rank 0/64} MD step = 493400 step time: 00:00:00.397638 Performance: 35.765 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:28:45,848 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 110.42 -5367.6 12102 -17470 -17470 11.901 12.525 5.648 6.1855e+05 2024-05-10 12:29:22,717 INFO [main.py:798]
{rank 0/64} MD step = 493500 step time: 00:00:00.354203 Performance: 35.766 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:29:28,726 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 109.6 -5722.9 12013 -17736 -17736 11.9 12.521 5.6501 6.1864e+05 2024-05-10 12:30:07,364 INFO [main.py:798]
{rank 0/64} MD step = 493600 step time: 00:00:00.366506 Performance: 35.767 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:30:14,754 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 111.45 -5271.3 12215 -17486 -17486 11.903 12.522 5.6502 6.1879e+05 2024-05-10 12:30:51,234 INFO [main.py:798]
{rank 0/64} MD step = 493700 step time: 00:00:00.374245 Performance: 35.767 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:30:58,132 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 493700 98740 109.79 -5599.3 12033 -17633 -17633 11.905 12.522 5.6517 6.189e+05 2024-05-10 12:31:35,635 INFO [main.py:798]
{rank 0/64} MD step = 493800 step time: 00:00:00.374679 Performance: 35.768 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:31:41,466 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 110.61 -5532.1 12123 -17655 -17655 11.908 12.521 5.6524 6.1904e+05 2024-05-10 12:32:20,832 INFO [main.py:798]
{rank 0/64} MD step = 493900 step time: 00:00:00.426242 Performance: 35.768 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:32:27,837 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 108.8 -5629.8 11925 -17555 -17555 11.91 12.52 5.6538 6.1912e+05 2024-05-10 12:33:04,658 INFO [main.py:798]
{rank 0/64} MD step = 494000 step time: 00:00:00.369315 Performance: 35.769 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:33:09,968 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494000 98800 110.58 -5344.8 12120 -17465 -17465 11.913 12.521 5.6552 6.1931e+05 2024-05-10 12:33:48,455 INFO [main.py:798]
{rank 0/64} MD step = 494100 step time: 00:00:00.364279 Performance: 35.770 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:33:55,788 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 109.02 -5615.4 11949 -17565 -17565 11.914 12.521 5.6549 6.1939e+05 2024-05-10 12:34:32,968 INFO [main.py:798]
{rank 0/64} MD step = 494200 step time: 00:00:00.345466 Performance: 35.770 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:34:38,192 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 109.36 -5654.3 11986 -17640 -17640 11.915 12.522 5.6555 6.1955e+05 2024-05-10 12:35:16,891 INFO [main.py:798]
{rank 0/64} MD step = 494300 step time: 00:00:00.368591 Performance: 35.771 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:35:23,781 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494300 98860 109.34 -5750.3 11984 -17734 -17734 11.915 12.521 5.6557 6.197e+05 2024-05-10 12:36:02,039 INFO [main.py:798]
{rank 0/64} MD step = 494400 step time: 00:00:00.393367 Performance: 35.771 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:36:09,609 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 109.32 -5803.5 11981 -17785 -17785 11.916 12.522 5.6559 6.198e+05 2024-05-10 12:36:46,258 INFO [main.py:798]
{rank 0/64} MD step = 494500 step time: 00:00:00.355029 Performance: 35.772 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:36:53,810 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494500 98900 108.24 -5758.6 11863 -17622 -17622 11.917 12.521 5.657 6.1995e+05 2024-05-10 12:37:32,667 INFO [main.py:798]
{rank 0/64} MD step = 494600 step time: 00:00:00.404698 Performance: 35.772 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:37:40,209 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 109.89 -5499.3 12044 -17544 -17544 11.919 12.52 5.656 6.2011e+05 2024-05-10 12:38:18,213 INFO [main.py:798]
{rank 0/64} MD step = 494700 step time: 00:00:00.362416 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:38:26,082 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 494700 98940 111.11 -5344.8 12178 -17523 -17523 11.923 12.52 5.6567 6.2026e+05 2024-05-10 12:39:03,423 INFO [main.py:798]
{rank 0/64} MD step = 494800 step time: 00:00:00.345387 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:39:10,668 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 109.5 -5719.2 12001 -17720 -17720 11.926 12.522 5.6567 6.2037e+05 2024-05-10 12:39:48,918 INFO [main.py:798]
{rank 0/64} MD step = 494900 step time: 00:00:00.355861 Performance: 35.773 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:39:55,841 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 110.93 -5599.4 12158 -17758 -17758 11.928 12.523 5.6584 6.205e+05 2024-05-10 12:40:33,734 INFO [main.py:798]
{rank 0/64} MD step = 495000 step time: 00:00:00.343878 Performance: 35.774 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:40:40,935 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 109.91 -5671.4 12046 -17717 -17717 11.929 12.522 5.6575 6.2065e+05 2024-05-10 12:41:19,187 INFO [main.py:798]
{rank 0/64} MD step = 495100 step time: 00:00:00.359064 Performance: 35.774 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:41:26,253 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 110.17 -5455.1 12075 -17530 -17530 11.932 12.523 5.6596 6.2075e+05 2024-05-10 12:42:05,174 INFO [main.py:798]
{rank 0/64} MD step = 495200 step time: 00:00:00.332425 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:42:19,892 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 109.7 -5517.4 12023 -17541 -17541 11.935 12.524 5.6609 6.209e+05 2024-05-10 12:42:56,213 INFO [main.py:798]
{rank 0/64} MD step = 495300 step time: 00:00:00.364361 Performance: 35.774 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:43:01,483 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495300 99060 108.35 -5729.5 11875 -17605 -17605 11.935 12.526 5.6607 6.2103e+05 2024-05-10 12:43:41,998 INFO [main.py:798]
{rank 0/64} MD step = 495400 step time: 00:00:00.377850 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:43:48,996 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 109.36 -5526.3 11986 -17513 -17513 11.937 12.524 5.6627 6.2116e+05 2024-05-10 12:44:25,358 INFO [main.py:798]
{rank 0/64} MD step = 495500 step time: 00:00:00.353590 Performance: 35.775 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:44:31,941 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 112.78 -5262.9 12360 -17623 -17623 11.937 12.526 5.6636 6.2126e+05 2024-05-10 12:45:10,235 INFO [main.py:798]
{rank 0/64} MD step = 495600 step time: 00:00:00.384837 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:45:15,967 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495600 99120 111.71 -5475.8 12244 -17719 -17719 11.941 12.525 5.665 6.214e+05 2024-05-10 12:45:54,950 INFO [main.py:798]
{rank 0/64} MD step = 495700 step time: 00:00:00.359526 Performance: 35.777 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:46:00,592 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 109.57 -5762.6 12009 -17772 -17772 11.945 12.525 5.6664 6.2152e+05 2024-05-10 12:46:38,144 INFO [main.py:798]
{rank 0/64} MD step = 495800 step time: 00:00:00.360917 Performance: 35.777 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:46:55,681 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 495800 99160 110.79 -5611.7 12143 -17755 -17755 11.945 12.525 5.6673 6.2164e+05 2024-05-10 12:47:32,283 INFO [main.py:798]
{rank 0/64} MD step = 495900 step time: 00:00:00.366819 Performance: 35.776 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:47:37,056 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 110.53 -5753.9 12114 -17868 -17868 11.946 12.524 5.6691 6.2178e+05 2024-05-10 12:48:15,490 INFO [main.py:798]
{rank 0/64} MD step = 496000 step time: 00:00:00.387089 Performance: 35.777 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:48:22,128 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496000 99200 109.89 -5521.2 12045 -17566 -17566 11.948 12.525 5.6719 6.2188e+05 2024-05-10 12:49:00,459 INFO [main.py:798]
{rank 0/64} MD step = 496100 step time: 00:00:00.359418 Performance: 35.778 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:49:07,269 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 109.82 -5530.2 12037 -17567 -17567 11.949 12.525 5.6725 6.2201e+05 2024-05-10 12:49:45,836 INFO [main.py:798]
{rank 0/64} MD step = 496200 step time: 00:00:00.369092 Performance: 35.778 ns/day 0.671 hours/ns 2.070 steps/s 2024-05-10 12:49:52,606 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 111.41 -5310.8 12211 -17522 -17522 11.952 12.524 5.6737 6.221e+05 2024-05-10 12:50:31,254 INFO [main.py:798]
{rank 0/64} MD step = 496300 step time: 00:00:00.404806 Performance: 35.779 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:50:43,955 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 111.4 -5246.1 12210 -17456 -17456 11.953 12.523 5.6743 6.2225e+05 2024-05-10 12:51:20,278 INFO [main.py:798]
{rank 0/64} MD step = 496400 step time: 00:00:00.361427 Performance: 35.778 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:51:30,206 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 110.33 -5618.5 12093 -17711 -17711 11.956 12.524 5.6737 6.2234e+05 2024-05-10 12:52:06,902 INFO [main.py:798]
{rank 0/64} MD step = 496500 step time: 00:00:00.347515 Performance: 35.779 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:52:14,437 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496500 99300 109.96 -5664.5 12051 -17716 -17716 11.957 12.523 5.6742 6.2248e+05 2024-05-10 12:52:53,413 INFO [main.py:798]
{rank 0/64} MD step = 496600 step time: 00:00:00.390384 Performance: 35.779 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:53:01,137 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 110.68 -5573.7 12131 -17705 -17705 11.959 12.523 5.6741 6.2261e+05 2024-05-10 12:53:37,462 INFO [main.py:798]
{rank 0/64} MD step = 496700 step time: 00:00:00.390565 Performance: 35.780 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:53:46,183 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 111.01 -5524.9 12167 -17692 -17692 11.961 12.524 5.6752 6.2273e+05 2024-05-10 12:54:22,698 INFO [main.py:798]
{rank 0/64} MD step = 496800 step time: 00:00:00.377009 Performance: 35.780 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:54:28,867 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 496800 99360 110.75 -5286.5 12139 -17425 -17425 11.964 12.527 5.6737 6.2291e+05 2024-05-10 12:55:08,010 INFO [main.py:798]
{rank 0/64} MD step = 496900 step time: 00:00:00.358879 Performance: 35.780 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:55:14,942 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 108.72 -5525 11916 -17441 -17441 11.967 12.528 5.6753 6.2302e+05 2024-05-10 12:55:52,071 INFO [main.py:798]
{rank 0/64} MD step = 497000 step time: 00:00:00.349416 Performance: 35.781 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:55:58,654 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 107.33 -5745.3 11764 -17509 -17509 11.969 12.53 5.6752 6.2316e+05 2024-05-10 12:56:39,419 INFO [main.py:798]
{rank 0/64} MD step = 497100 step time: 00:00:00.372777 Performance: 35.781 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:56:47,475 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 109.98 -5415.5 12054 -17469 -17469 11.972 12.531 5.6764 6.2328e+05 2024-05-10 12:57:24,658 INFO [main.py:798]
{rank 0/64} MD step = 497200 step time: 00:00:00.327626 Performance: 35.782 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:57:32,369 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 110.22 -5389 12080 -17469 -17469 11.973 12.531 5.6766 6.2338e+05 2024-05-10 12:58:11,403 INFO [main.py:798]
{rank 0/64} MD step = 497300 step time: 00:00:00.344760 Performance: 35.782 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:58:19,577 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 108.65 -5804.1 11908 -17712 -17712 11.975 12.532 5.6766 6.2346e+05 2024-05-10 12:58:55,160 INFO [main.py:798]
{rank 0/64} MD step = 497400 step time: 00:00:00.313186 Performance: 35.783 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:59:01,077 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 110.32 -5523.6 12092 -17615 -17615 11.977 12.533 5.6772 6.2359e+05 2024-05-10 12:59:36,946 INFO [main.py:798]
{rank 0/64} MD step = 497500 step time: 00:00:00.335870 Performance: 35.784 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 12:59:43,588 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 110.58 -5557.7 12120 -17677 -17677 11.98 12.535 5.6757 6.237e+05 2024-05-10 13:00:21,551 INFO [main.py:798]
{rank 0/64} MD step = 497600 step time: 00:00:00.346918 Performance: 35.784 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:00:26,236 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 110.72 -5724.1 12135 -17859 -17859 11.981 12.538 5.6741 6.238e+05 2024-05-10 13:01:04,097 INFO [main.py:798]
{rank 0/64} MD step = 497700 step time: 00:00:00.348371 Performance: 35.785 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:01:14,687 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 109.33 -5827.6 11982 -17810 -17810 11.984 12.539 5.6745 6.2391e+05 2024-05-10 13:01:51,410 INFO [main.py:798]
{rank 0/64} MD step = 497800 step time: 00:00:00.366111 Performance: 35.785 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:01:58,011 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 497800 99560 110.19 -5744.8 12077 -17821 -17821 11.987 12.539 5.674 6.2401e+05 2024-05-10 13:02:33,954 INFO [main.py:798]
{rank 0/64} MD step = 497900 step time: 00:00:00.357259 Performance: 35.786 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:02:40,241 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 109.15 -5673.2 11963 -17636 -17636 11.99 12.54 5.6741 6.2417e+05 2024-05-10 13:03:15,711 INFO [main.py:798]
{rank 0/64} MD step = 498000 step time: 00:00:00.368230 Performance: 35.787 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:03:22,045 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 111.71 -5575.4 12244 -17819 -17819 11.99 12.541 5.6753 6.2429e+05 2024-05-10 13:03:59,855 INFO [main.py:798]
{rank 0/64} MD step = 498100 step time: 00:00:00.372349 Performance: 35.788 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:04:05,820 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498100 99620 110.26 -5933.1 12084 -18017 -18017 11.992 12.543 5.6751 6.2439e+05 2024-05-10 13:04:41,196 INFO [main.py:798]
{rank 0/64} MD step = 498200 step time: 00:00:00.378734 Performance: 35.789 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:04:46,971 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 108.2 -6062.9 11859 -17922 -17922 11.996 12.546 5.6773 6.2456e+05 2024-05-10 13:05:24,259 INFO [main.py:798]
{rank 0/64} MD step = 498300 step time: 00:00:00.385462 Performance: 35.789 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:05:31,285 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 110.24 -5848.5 12082 -17931 -17931 12 12.549 5.6796 6.2461e+05 2024-05-10 13:06:07,056 INFO [main.py:798]
{rank 0/64} MD step = 498400 step time: 00:00:00.378860 Performance: 35.790 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:06:11,771 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 108.5 -5927.4 11892 -17819 -17819 12.001 12.551 5.6815 6.2478e+05 2024-05-10 13:06:49,653 INFO [main.py:798]
{rank 0/64} MD step = 498500 step time: 00:00:00.403353 Performance: 35.791 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:06:56,499 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 109.47 -5921.2 11998 -17919 -17919 12.003 12.552 5.6814 6.2489e+05 2024-05-10 13:07:32,772 INFO [main.py:798]
{rank 0/64} MD step = 498600 step time: 00:00:00.376806 Performance: 35.792 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:07:40,324 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 110.76 -5777.9 12139 -17917 -17917 12.005 12.554 5.6829 6.2504e+05 2024-05-10 13:08:15,834 INFO [main.py:798]
{rank 0/64} MD step = 498700 step time: 00:00:00.357614 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:08:22,183 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 109.06 -5980.3 11953 -17933 -17933 12.008 12.555 5.683 6.252e+05 2024-05-10 13:08:59,021 INFO [main.py:798]
{rank 0/64} MD step = 498800 step time: 00:00:00.346904 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:09:10,959 INFO [file_io.py:790] {rank 0/64} step time temp tot E kin E pot E field E Px Py Pz ΔH 498800 99760 108.25 -6020.5 11864 -17885 -17885 12.009 12.556 5.6857 6.2534e+05 2024-05-10 13:09:46,787 INFO [main.py:798]
{rank 0/64} MD step = 498900 step time: 00:00:00.349675 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:09:52,359 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 109.79 -5687.8 12033 -17721 -17721 12.011 12.558 5.6849 6.2548e+05 2024-05-10 13:10:29,771 INFO [main.py:798]
{rank 0/64} MD step = 499000 step time: 00:00:00.365268 Performance: 35.794 ns/day 0.670 hours/ns 2.071 steps/s 2024-05-10 13:10:44,572 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 110.69 -5669.4 12132 -17801 -17801 12.014 12.557 5.686 6.256e+05 2024-05-10 13:11:20,272 INFO [main.py:798]
{rank 0/64} MD step = 499100 step time: 00:00:00.337463 Performance: 35.794 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:11:38,237 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 109.03 -5625.2 11949 -17575 -17575 12.017 12.558 5.6867 6.2575e+05 2024-05-10 13:12:12,226 INFO [main.py:798]
{rank 0/64} MD step = 499200 step time: 00:00:00.363166 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:12:23,199 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 110.47 -5681.7 12108 -17790 -17790 12.018 12.559 5.6878 6.2585e+05 2024-05-10 13:13:04,065 INFO [main.py:798]
{rank 0/64} MD step = 499300 step time: 00:00:00.392994 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:13:16,221 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 110.07 -5648.6 12064 -17713 -17713 12.02 12.561 5.6892 6.2596e+05 2024-05-10 13:13:51,897 INFO [main.py:798]
{rank 0/64} MD step = 499400 step time: 00:00:00.378548 Performance: 35.793 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:13:57,921 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 110.23 -5578.3 12082 -17660 -17660 12.022 12.561 5.6907 6.2611e+05 2024-05-10 13:14:34,326 INFO [main.py:798]
{rank 0/64} MD step = 499500 step time: 00:00:00.364123 Performance: 35.794 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:14:42,462 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 110.96 -5637.1 12162 -17799 -17799 12.023 12.563 5.6918 6.2623e+05 2024-05-10 13:15:19,781 INFO [main.py:798]
{rank 0/64} MD step = 499600 step time: 00:00:00.365856 Performance: 35.794 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:15:27,118 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 110.03 -5561.4 12059 -17621 -17621 12.025 12.564 5.6927 6.2638e+05 2024-05-10 13:16:04,561 INFO [main.py:798]
{rank 0/64} MD step = 499700 step time: 00:00:00.368851 Performance: 35.795 ns/day 0.670 hours/ns 2.071 steps/s 2024-05-10 13:16:19,998 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 110.12 -5540.8 12070 -17611 -17611 12.028 12.566 5.6924 6.2652e+05 2024-05-10 13:16:57,085 INFO [main.py:798]
{rank 0/64} MD step = 499800 step time: 00:00:00.344442 Performance: 35.794 ns/day 0.671 hours/ns 2.071 steps/s 2024-05-10 13:17:09,202 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 109.18 -5594.6 11967 -17561 -17561 12.03 12.569 5.6939 6.2666e+05 2024-05-10 13:17:43,490 INFO [main.py:798]
{rank 0/64} MD step = 499900 step time: 00:00:00.324483 Performance: 35.794 ns/day 0.670 hours/ns 2.071 steps/s 2024-05-10 13:17:49,026 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 108.28 -5669.8 11868 -17538 -17538 12.031 12.57 5.695 6.268e+05 2024-05-10 13:18:25,332 INFO [main.py:798]
{rank 0/64} MD step = 500000 step time: 00:00:00.326855 Performance: 35.795 ns/day 0.670 hours/ns 2.071 steps/s 2024-05-10 13:18:30,123 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+05 111.01 -5551.4 12167 -17719 -17719 12.033 12.574 5.6967 6.2692e+05 2024-05-10 13:18:33,236 INFO [main.py:1449]
{rank 0/64} Elapsed time: 2 days 19:03:16.774557 Setup time: 00:00:15.646333 MD loop time: 2 days 19:03:01.128224