2023-02-12 04:01:55,483 INFO [configure_runtime.py:131] {rank 0/100} __ __ ____ __ _______ / / / /_ __/ / /__ _________ _____ ______ / |/ / __ \ / /_/ / / / / / / _ \/ ___/ __ `/ __ `/ ___/ / /|_/ / / / / / __ / /_/ / / / __/ / / /_/ / /_/ (__ ) / / / / /_/ / /_/ /_/\__, /_/_/\___/_/ \__,_/\__,_/____/ /_/ /_/_____/ /____/ Version 1.0.8 Please read and cite accordingly the references below: [1] Milano, G.; Kawakatsu, T. Hybrid particle-field molecular dynamics simulations for dense polymer systems. J. Chem. Phys. 2009, 130, 214106. [2] Bore, S. L.; Cascella, M. Hamiltonian and alias-free hybrid particle–field molecular dynamics. J. Chem. Phys. 2020, 153, 094106. [3] Kolli, H. B.; De Nicola, A.; Bore, S. L.; Schäfer, K.; Diezemann, G.; Gauss, J.; Kawakatsu, T.;Lu, Z.-Y.; Zhu, Y.-L.; Milano, G.; Cascella, M. Hybrid Particle-Field Molecular DynamicsSimulations of Charged Amphiphiles in an Aqueous Environment. J. Chem. Theory Comput. 2018, 14, 4928–4937. [4] Bore, S. L.; Milano, G.; Cascella, M. Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains. J. Chem. Theory Comput. 2018, 14, 1120–1130. [5] Periole, X.; Cavalli, M.; Marrink, S. J.; Ceruso, M. A. Combining an elastic network with a coarse-grained molecular force field: structure, dynamics, and intermolecular recognition. J. Chem. Theory Comput. 2009, 5.9, 2531-2543. 2023-02-12 04:01:55,484 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.16/T=130/config.tomli as .toml 2023-02-12 04:01:55,485 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.16/T=130/config.tomli as .toml file 2023-02-12 04:01:55,485 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/554665/out_tempseries_test/a=6.16/T=130/config.tomli -------------------------------------------------- n_steps: 100000 time_step: 0.2 mesh_size: [200, 200, 200] sigma: 0 kappa: 1000000 box_size: [8.008, 8.008, 8.008] n_print: 500 tau: 0.01 start_temperature: 130 target_temperature: 130 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/users/samiransen23/554665/out_tempseries_test/a=6.16/T=130/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: [] squaregradient: False rho0: None a: None pressure: False barostat: None barostat_type: None tau_p: None n_b: None m: [] filter: lj command_line_full: /cluster/work/users/samiransen23/554665/hymd/__main__.py out_tempseries_test/a=6.16/T=130/config.tomli out_tempseries_test/a=6.16/T=130/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.16/T=130 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-12 04:01:56,168 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-12 04:01:56,188 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 14248.161122286, actual kinetic energy generated: 14248.161757905007 2023-02-12 04:01:56,788 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-12 04:01:58,471 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 130 -28313 14248 -42561 -42561 -0.00051431 0.00087624 -0.00045717 8.5719e-05 2023-02-12 04:01:58,471 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-12 04:02:00,580 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020618 Performance: 827.896 ns/day 0.029 hours/ns 47.911 steps/s 2023-02-12 04:02:02,637 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.020573 Performance: 833.740 ns/day 0.029 hours/ns 48.249 steps/s 2023-02-12 04:02:04,681 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020580 Performance: 837.654 ns/day 0.029 hours/ns 48.475 steps/s 2023-02-12 04:02:06,719 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020439 Performance: 840.107 ns/day 0.029 hours/ns 48.617 steps/s 2023-02-12 04:02:08,756 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020369 Performance: 841.766 ns/day 0.029 hours/ns 48.713 steps/s 2023-02-12 04:02:11,051 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 128.91 -15642 14129 -29771 -29771 0.0018287 0.0067051 -0.0010096 2302.2 2023-02-12 04:02:13,085 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020244 Performance: 710.679 ns/day 0.034 hours/ns 41.127 steps/s 2023-02-12 04:02:15,120 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020236 Performance: 727.594 ns/day 0.033 hours/ns 42.106 steps/s 2023-02-12 04:02:17,157 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020378 Performance: 740.760 ns/day 0.032 hours/ns 42.868 steps/s 2023-02-12 04:02:19,201 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.020370 Performance: 751.065 ns/day 0.032 hours/ns 43.464 steps/s 2023-02-12 04:02:21,291 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020592 Performance: 758.003 ns/day 0.032 hours/ns 43.866 steps/s 2023-02-12 04:02:21,847 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 129.26 -15633 14167 -29800 -29800 0.013982 0.01501 -0.0038478 3928.5 2023-02-12 04:02:24,031 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020389 Performance: 744.353 ns/day 0.032 hours/ns 43.076 steps/s 2023-02-12 04:02:26,064 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020476 Performance: 752.130 ns/day 0.032 hours/ns 43.526 steps/s 2023-02-12 04:02:28,100 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020397 Performance: 758.755 ns/day 0.032 hours/ns 43.909 steps/s 2023-02-12 04:02:30,155 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020193 Performance: 764.101 ns/day 0.031 hours/ns 44.219 steps/s 2023-02-12 04:02:32,192 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020275 Performance: 769.172 ns/day 0.031 hours/ns 44.512 steps/s 2023-02-12 04:02:32,859 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 132.11 -15271 14480 -29751 -29751 0.021716 0.01962 -0.001943 5700.8 2023-02-12 04:02:34,875 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020318 Performance: 759.950 ns/day 0.032 hours/ns 43.979 steps/s 2023-02-12 04:02:36,909 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020331 Performance: 764.698 ns/day 0.031 hours/ns 44.253 steps/s 2023-02-12 04:02:38,945 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020528 Performance: 768.927 ns/day 0.031 hours/ns 44.498 steps/s 2023-02-12 04:02:41,001 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020184 Performance: 772.389 ns/day 0.031 hours/ns 44.698 steps/s 2023-02-12 04:02:43,037 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020274 Performance: 775.866 ns/day 0.031 hours/ns 44.900 steps/s 2023-02-12 04:02:43,665 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 128.86 -15703 14123 -29826 -29826 0.029211 0.034478 7.6195e-05 7295.1 2023-02-12 04:02:45,719 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020304 Performance: 768.402 ns/day 0.031 hours/ns 44.468 steps/s 2023-02-12 04:02:47,756 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020436 Performance: 771.701 ns/day 0.031 hours/ns 44.659 steps/s 2023-02-12 04:02:49,825 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.021891 Performance: 774.268 ns/day 0.031 hours/ns 44.807 steps/s 2023-02-12 04:02:51,866 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020296 Performance: 777.030 ns/day 0.031 hours/ns 44.967 steps/s 2023-02-12 04:02:53,921 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020377 Performance: 779.391 ns/day 0.031 hours/ns 45.104 steps/s 2023-02-12 04:02:54,613 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 130.1 -15459 14259 -29718 -29718 0.035488 0.047107 -0.0006667 8895.7 2023-02-12 04:02:56,657 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020368 Performance: 772.442 ns/day 0.031 hours/ns 44.701 steps/s 2023-02-12 04:02:58,715 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020267 Performance: 774.736 ns/day 0.031 hours/ns 44.834 steps/s 2023-02-12 04:03:00,775 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020422 Performance: 776.860 ns/day 0.031 hours/ns 44.957 steps/s 2023-02-12 04:03:02,819 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020376 Performance: 779.042 ns/day 0.031 hours/ns 45.083 steps/s 2023-02-12 04:03:04,878 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020440 Performance: 780.910 ns/day 0.031 hours/ns 45.192 steps/s 2023-02-12 04:03:05,545 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 131.03 -15440 14361 -29801 -29801 0.041259 0.054441 -0.0027621 10606 2023-02-12 04:03:07,595 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020268 Performance: 775.213 ns/day 0.031 hours/ns 44.862 steps/s 2023-02-12 04:03:09,657 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.021721 Performance: 777.033 ns/day 0.031 hours/ns 44.967 steps/s 2023-02-12 04:03:11,713 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020367 Performance: 778.808 ns/day 0.031 hours/ns 45.070 steps/s 2023-02-12 04:03:13,774 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.020521 Performance: 780.441 ns/day 0.031 hours/ns 45.164 steps/s 2023-02-12 04:03:15,816 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020213 Performance: 782.174 ns/day 0.031 hours/ns 45.265 steps/s 2023-02-12 04:03:16,469 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 131.69 -15314 14434 -29748 -29748 0.047393 0.057851 -0.0057146 12317 2023-02-12 04:03:18,511 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020411 Performance: 777.430 ns/day 0.031 hours/ns 44.990 steps/s 2023-02-12 04:03:20,573 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020642 Performance: 778.956 ns/day 0.031 hours/ns 45.078 steps/s 2023-02-12 04:03:22,614 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020329 Performance: 780.590 ns/day 0.031 hours/ns 45.173 steps/s 2023-02-12 04:03:24,675 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020229 Performance: 781.976 ns/day 0.031 hours/ns 45.253 steps/s 2023-02-12 04:03:26,717 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020348 Performance: 783.466 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 04:03:27,115 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 129.56 -15389 14200 -29589 -29589 0.058365 0.064194 -0.0065527 14077 2023-02-12 04:03:29,391 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.020645 Performance: 779.426 ns/day 0.031 hours/ns 45.106 steps/s 2023-02-12 04:03:31,448 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020476 Performance: 780.768 ns/day 0.031 hours/ns 45.183 steps/s 2023-02-12 04:03:33,505 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020421 Performance: 782.053 ns/day 0.031 hours/ns 45.258 steps/s 2023-02-12 04:03:35,541 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020339 Performance: 783.447 ns/day 0.031 hours/ns 45.338 steps/s 2023-02-12 04:03:37,587 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020522 Performance: 784.712 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 04:03:38,083 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 131.58 -15505 14421 -29927 -29927 0.066594 0.074109 -0.0084862 15731 2023-02-12 04:03:40,272 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020462 Performance: 780.993 ns/day 0.031 hours/ns 45.196 steps/s 2023-02-12 04:03:42,317 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020319 Performance: 782.251 ns/day 0.031 hours/ns 45.269 steps/s 2023-02-12 04:03:44,363 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020522 Performance: 783.456 ns/day 0.031 hours/ns 45.339 steps/s 2023-02-12 04:03:46,412 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020369 Performance: 784.595 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 04:03:48,455 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020324 Performance: 785.726 ns/day 0.031 hours/ns 45.470 steps/s 2023-02-12 04:03:49,061 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 1000 131.65 -15308 14429 -29737 -29737 0.069966 0.083924 -0.0077719 17361 2023-02-12 04:03:51,180 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020396 Performance: 782.062 ns/day 0.031 hours/ns 45.258 steps/s 2023-02-12 04:03:53,223 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020286 Performance: 783.199 ns/day 0.031 hours/ns 45.324 steps/s 2023-02-12 04:03:55,266 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020394 Performance: 784.295 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 04:03:57,309 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020534 Performance: 785.353 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 04:03:59,351 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020400 Performance: 786.381 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 04:04:00,005 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 1100 131.17 -15515 14377 -29891 -29891 0.07488 0.091891 -0.0061337 18956 2023-02-12 04:04:02,030 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020135 Performance: 783.314 ns/day 0.031 hours/ns 45.331 steps/s 2023-02-12 04:04:04,073 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020517 Performance: 784.334 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 04:04:06,111 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020434 Performance: 785.345 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 04:04:08,151 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.021001 Performance: 786.316 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:04:10,208 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020492 Performance: 787.157 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:04:10,835 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 1200 129.05 -15520 14144 -29664 -29664 0.082671 0.096272 -0.005667 20535 2023-02-12 04:04:12,913 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020217 Performance: 784.171 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 04:04:14,973 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020511 Performance: 784.999 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 04:04:17,013 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020291 Performance: 785.911 ns/day 0.031 hours/ns 45.481 steps/s 2023-02-12 04:04:19,055 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020370 Performance: 786.788 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-12 04:04:21,116 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020336 Performance: 787.531 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:04:21,794 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 1300 129.93 -15666 14241 -29906 -29906 0.087891 0.10402 -0.0044955 22234 2023-02-12 04:04:23,832 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020764 Performance: 784.706 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 04:04:25,872 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020407 Performance: 785.566 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 04:04:27,914 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.020395 Performance: 786.398 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 04:04:29,974 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020329 Performance: 787.112 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:04:32,015 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020392 Performance: 787.900 ns/day 0.030 hours/ns 45.596 steps/s 2023-02-12 04:04:32,680 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 1400 129.17 -15718 14157 -29876 -29876 0.1001 0.11083 -0.0074861 23910 2023-02-12 04:04:34,762 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020439 Performance: 785.110 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 04:04:36,800 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020516 Performance: 785.916 ns/day 0.031 hours/ns 45.481 steps/s 2023-02-12 04:04:38,839 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.020387 Performance: 786.698 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 04:04:40,901 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020362 Performance: 787.352 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 04:04:42,941 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020283 Performance: 788.092 ns/day 0.030 hours/ns 45.607 steps/s 2023-02-12 04:04:43,567 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 1500 127.34 -15912 13956 -29868 -29868 0.1018 0.11923 -0.0078766 25529 2023-02-12 04:04:45,625 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020274 Performance: 785.775 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 04:04:47,667 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.020173 Performance: 786.507 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 04:04:49,711 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.021936 Performance: 787.208 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 04:04:51,762 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020403 Performance: 787.863 ns/day 0.030 hours/ns 45.594 steps/s 2023-02-12 04:04:53,800 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020263 Performance: 788.560 ns/day 0.030 hours/ns 45.634 steps/s 2023-02-12 04:04:54,475 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 1600 130.44 -15812 14297 -30109 -30109 0.10363 0.12744 -0.0075528 27022 2023-02-12 04:04:56,511 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020460 Performance: 786.258 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 04:04:58,553 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.020548 Performance: 786.941 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 04:05:00,611 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020580 Performance: 787.536 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:05:02,653 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020350 Performance: 788.185 ns/day 0.030 hours/ns 45.613 steps/s 2023-02-12 04:05:04,693 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020371 Performance: 788.831 ns/day 0.030 hours/ns 45.650 steps/s 2023-02-12 04:05:05,279 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 1700 129.89 -15530 14236 -29766 -29766 0.11262 0.13528 -0.015429 28731 2023-02-12 04:05:07,380 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020335 Performance: 786.758 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 04:05:09,420 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020347 Performance: 787.403 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 04:05:11,480 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020485 Performance: 787.952 ns/day 0.030 hours/ns 45.599 steps/s 2023-02-12 04:05:13,521 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020311 Performance: 788.564 ns/day 0.030 hours/ns 45.635 steps/s 2023-02-12 04:05:15,562 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020330 Performance: 789.164 ns/day 0.030 hours/ns 45.669 steps/s 2023-02-12 04:05:16,224 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 1800 128.64 -15611 14099 -29710 -29710 0.12298 0.14096 -0.018687 30337 2023-02-12 04:05:18,259 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020368 Performance: 787.162 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:05:20,319 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020446 Performance: 787.691 ns/day 0.030 hours/ns 45.584 steps/s 2023-02-12 04:05:22,361 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020401 Performance: 788.277 ns/day 0.030 hours/ns 45.618 steps/s 2023-02-12 04:05:24,403 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020342 Performance: 788.851 ns/day 0.030 hours/ns 45.651 steps/s 2023-02-12 04:05:26,444 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020364 Performance: 789.419 ns/day 0.030 hours/ns 45.684 steps/s 2023-02-12 04:05:27,069 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 1900 131.75 -15329 14440 -29769 -29769 0.13094 0.15007 -0.022039 32034 2023-02-12 04:05:29,197 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020372 Performance: 787.304 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-12 04:05:31,264 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020311 Performance: 787.777 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 04:05:33,330 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020340 Performance: 788.244 ns/day 0.030 hours/ns 45.616 steps/s 2023-02-12 04:05:35,376 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020647 Performance: 788.777 ns/day 0.030 hours/ns 45.647 steps/s 2023-02-12 04:05:37,448 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020386 Performance: 789.203 ns/day 0.030 hours/ns 45.671 steps/s 2023-02-12 04:05:37,981 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 2000 128.15 -15814 14045 -29859 -29859 0.13957 0.15626 -0.023392 33615 2023-02-12 04:05:40,137 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020452 Performance: 787.425 ns/day 0.030 hours/ns 45.569 steps/s 2023-02-12 04:05:42,201 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020469 Performance: 787.885 ns/day 0.030 hours/ns 45.595 steps/s 2023-02-12 04:05:44,263 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.020502 Performance: 788.345 ns/day 0.030 hours/ns 45.622 steps/s 2023-02-12 04:05:46,304 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020423 Performance: 788.865 ns/day 0.030 hours/ns 45.652 steps/s 2023-02-12 04:05:48,363 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020363 Performance: 789.317 ns/day 0.030 hours/ns 45.678 steps/s 2023-02-12 04:05:49,005 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 2100 131.08 -15439 14367 -29806 -29806 0.1437 0.16793 -0.028154 35317 2023-02-12 04:05:51,084 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020460 Performance: 787.512 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-12 04:05:53,144 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020382 Performance: 787.962 ns/day 0.030 hours/ns 45.600 steps/s 2023-02-12 04:05:55,186 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020388 Performance: 788.464 ns/day 0.030 hours/ns 45.629 steps/s 2023-02-12 04:05:57,245 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020463 Performance: 788.902 ns/day 0.030 hours/ns 45.654 steps/s 2023-02-12 04:05:59,286 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020490 Performance: 789.394 ns/day 0.030 hours/ns 45.682 steps/s 2023-02-12 04:05:59,748 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 2200 131.28 -15411 14389 -29800 -29800 0.15001 0.1757 -0.033183 36968 2023-02-12 04:06:02,047 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020524 Performance: 787.540 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:06:04,092 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020477 Performance: 788.018 ns/day 0.030 hours/ns 45.603 steps/s 2023-02-12 04:06:06,133 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020458 Performance: 788.501 ns/day 0.030 hours/ns 45.631 steps/s 2023-02-12 04:06:08,177 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020525 Performance: 788.967 ns/day 0.030 hours/ns 45.658 steps/s 2023-02-12 04:06:10,238 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020324 Performance: 789.370 ns/day 0.030 hours/ns 45.681 steps/s 2023-02-12 04:06:10,845 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 2300 128.87 -15692 14124 -29816 -29816 0.15532 0.18188 -0.033221 38787 2023-02-12 04:06:12,957 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020332 Performance: 787.728 ns/day 0.030 hours/ns 45.586 steps/s 2023-02-12 04:06:15,001 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020449 Performance: 788.188 ns/day 0.030 hours/ns 45.613 steps/s 2023-02-12 04:06:17,059 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020427 Performance: 788.596 ns/day 0.030 hours/ns 45.636 steps/s 2023-02-12 04:06:19,101 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020375 Performance: 789.047 ns/day 0.030 hours/ns 45.662 steps/s 2023-02-12 04:06:21,181 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020313 Performance: 789.378 ns/day 0.030 hours/ns 45.682 steps/s 2023-02-12 04:06:21,817 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 2400 129.69 -15628 14214 -29842 -29842 0.1604 0.18946 -0.030287 40485 2023-02-12 04:06:23,881 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020447 Performance: 787.858 ns/day 0.030 hours/ns 45.594 steps/s 2023-02-12 04:06:25,936 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020442 Performance: 788.265 ns/day 0.030 hours/ns 45.617 steps/s 2023-02-12 04:06:27,979 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020566 Performance: 788.701 ns/day 0.030 hours/ns 45.642 steps/s 2023-02-12 04:06:30,040 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020440 Performance: 789.081 ns/day 0.030 hours/ns 45.664 steps/s 2023-02-12 04:06:32,102 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020363 Performance: 789.449 ns/day 0.030 hours/ns 45.686 steps/s 2023-02-12 04:06:32,756 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 2500 129.55 -15814 14198 -30012 -30012 0.16692 0.19809 -0.037831 42104 2023-02-12 04:06:34,827 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020520 Performance: 787.918 ns/day 0.030 hours/ns 45.597 steps/s 2023-02-12 04:06:36,872 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020396 Performance: 788.337 ns/day 0.030 hours/ns 45.621 steps/s 2023-02-12 04:06:38,915 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020405 Performance: 788.755 ns/day 0.030 hours/ns 45.646 steps/s 2023-02-12 04:06:40,985 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.020567 Performance: 789.092 ns/day 0.030 hours/ns 45.665 steps/s 2023-02-12 04:06:43,028 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020467 Performance: 789.499 ns/day 0.030 hours/ns 45.689 steps/s 2023-02-12 04:06:43,653 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 2600 130.97 -15393 14355 -29748 -29748 0.17049 0.20094 -0.035326 43864 2023-02-12 04:06:45,741 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020319 Performance: 788.059 ns/day 0.030 hours/ns 45.605 steps/s 2023-02-12 04:06:47,783 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020523 Performance: 788.468 ns/day 0.030 hours/ns 45.629 steps/s 2023-02-12 04:06:49,869 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.022107 Performance: 788.753 ns/day 0.030 hours/ns 45.645 steps/s 2023-02-12 04:06:51,914 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020518 Performance: 789.146 ns/day 0.030 hours/ns 45.668 steps/s 2023-02-12 04:06:53,956 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020366 Performance: 789.540 ns/day 0.030 hours/ns 45.691 steps/s 2023-02-12 04:06:54,531 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 2700 130.8 -15463 14336 -29799 -29799 0.17768 0.21075 -0.038135 45494 2023-02-12 04:06:56,607 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020485 Performance: 788.317 ns/day 0.030 hours/ns 45.620 steps/s 2023-02-12 04:06:58,651 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020296 Performance: 788.705 ns/day 0.030 hours/ns 45.643 steps/s 2023-02-12 04:07:00,718 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020451 Performance: 789.028 ns/day 0.030 hours/ns 45.661 steps/s 2023-02-12 04:07:02,765 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020500 Performance: 789.399 ns/day 0.030 hours/ns 45.683 steps/s 2023-02-12 04:07:04,809 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020573 Performance: 789.774 ns/day 0.030 hours/ns 45.704 steps/s 2023-02-12 04:07:05,475 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 2800 130.53 -15248 14306 -29554 -29554 0.18332 0.21757 -0.039469 47258 2023-02-12 04:07:07,519 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020430 Performance: 788.439 ns/day 0.030 hours/ns 45.627 steps/s 2023-02-12 04:07:09,565 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020323 Performance: 788.809 ns/day 0.030 hours/ns 45.649 steps/s 2023-02-12 04:07:11,637 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020466 Performance: 789.107 ns/day 0.030 hours/ns 45.666 steps/s 2023-02-12 04:07:13,684 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020412 Performance: 789.465 ns/day 0.030 hours/ns 45.687 steps/s 2023-02-12 04:07:15,728 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020381 Performance: 789.826 ns/day 0.030 hours/ns 45.708 steps/s 2023-02-12 04:07:16,317 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 2900 130.43 -15721 14295 -30016 -30016 0.18637 0.2311 -0.044364 48862 2023-02-12 04:07:18,395 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020523 Performance: 788.641 ns/day 0.030 hours/ns 45.639 steps/s 2023-02-12 04:07:20,462 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020453 Performance: 788.946 ns/day 0.030 hours/ns 45.657 steps/s 2023-02-12 04:07:22,514 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020452 Performance: 789.282 ns/day 0.030 hours/ns 45.676 steps/s 2023-02-12 04:07:24,564 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020406 Performance: 789.619 ns/day 0.030 hours/ns 45.696 steps/s 2023-02-12 04:07:26,629 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020411 Performance: 789.917 ns/day 0.030 hours/ns 45.713 steps/s 2023-02-12 04:07:27,240 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 3000 129.19 -15670 14159 -29829 -29829 0.19682 0.23685 -0.043812 50554 2023-02-12 04:07:29,318 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020332 Performance: 788.719 ns/day 0.030 hours/ns 45.643 steps/s 2023-02-12 04:07:31,386 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020471 Performance: 789.011 ns/day 0.030 hours/ns 45.660 steps/s 2023-02-12 04:07:33,430 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020542 Performance: 789.354 ns/day 0.030 hours/ns 45.680 steps/s 2023-02-12 04:07:35,474 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020268 Performance: 789.694 ns/day 0.030 hours/ns 45.700 steps/s 2023-02-12 04:07:37,518 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020594 Performance: 790.031 ns/day 0.030 hours/ns 45.719 steps/s 2023-02-12 04:07:38,223 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 3100 130.51 -15616 14304 -29920 -29920 0.20643 0.24488 -0.041469 52207 2023-02-12 04:07:40,267 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.020421 Performance: 788.732 ns/day 0.030 hours/ns 45.644 steps/s 2023-02-12 04:07:42,312 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020513 Performance: 789.067 ns/day 0.030 hours/ns 45.664 steps/s 2023-02-12 04:07:44,377 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020502 Performance: 789.352 ns/day 0.030 hours/ns 45.680 steps/s 2023-02-12 04:07:46,423 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020368 Performance: 789.676 ns/day 0.030 hours/ns 45.699 steps/s 2023-02-12 04:07:48,466 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020352 Performance: 790.004 ns/day 0.030 hours/ns 45.718 steps/s 2023-02-12 04:07:49,046 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 3200 129.61 -15575 14205 -29780 -29780 0.21879 0.2515 -0.049441 53769 2023-02-12 04:07:51,149 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020479 Performance: 788.894 ns/day 0.030 hours/ns 45.654 steps/s 2023-02-12 04:07:53,193 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020380 Performance: 789.220 ns/day 0.030 hours/ns 45.672 steps/s 2023-02-12 04:07:55,238 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020482 Performance: 789.539 ns/day 0.030 hours/ns 45.691 steps/s 2023-02-12 04:07:57,285 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020710 Performance: 789.851 ns/day 0.030 hours/ns 45.709 steps/s 2023-02-12 04:07:59,328 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020342 Performance: 790.167 ns/day 0.030 hours/ns 45.727 steps/s 2023-02-12 04:07:59,930 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 3300 130.99 -15409 14357 -29766 -29766 0.22544 0.26142 -0.05046 55491 2023-02-12 04:08:01,971 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020454 Performance: 789.176 ns/day 0.030 hours/ns 45.670 steps/s 2023-02-12 04:08:04,015 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020408 Performance: 789.491 ns/day 0.030 hours/ns 45.688 steps/s 2023-02-12 04:08:06,058 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020386 Performance: 789.803 ns/day 0.030 hours/ns 45.706 steps/s 2023-02-12 04:08:08,102 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020329 Performance: 790.111 ns/day 0.030 hours/ns 45.724 steps/s 2023-02-12 04:08:10,167 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.020339 Performance: 790.371 ns/day 0.030 hours/ns 45.739 steps/s 2023-02-12 04:08:10,786 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 3400 128.62 -15587 14097 -29685 -29685 0.23406 0.26699 -0.054975 57192 2023-02-12 04:08:12,830 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020444 Performance: 789.363 ns/day 0.030 hours/ns 45.681 steps/s 2023-02-12 04:08:14,877 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020503 Performance: 789.662 ns/day 0.030 hours/ns 45.698 steps/s 2023-02-12 04:08:16,922 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020351 Performance: 789.961 ns/day 0.030 hours/ns 45.715 steps/s 2023-02-12 04:08:18,964 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020232 Performance: 790.263 ns/day 0.030 hours/ns 45.733 steps/s 2023-02-12 04:08:21,029 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.020330 Performance: 790.515 ns/day 0.030 hours/ns 45.747 steps/s 2023-02-12 04:08:21,561 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 3500 130.65 -15497 14320 -29816 -29816 0.24432 0.27868 -0.056251 58736 2023-02-12 04:08:23,743 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020467 Performance: 789.432 ns/day 0.030 hours/ns 45.685 steps/s 2023-02-12 04:08:25,787 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020485 Performance: 789.727 ns/day 0.030 hours/ns 45.702 steps/s 2023-02-12 04:08:27,832 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020381 Performance: 790.017 ns/day 0.030 hours/ns 45.719 steps/s 2023-02-12 04:08:29,895 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.022235 Performance: 790.267 ns/day 0.030 hours/ns 45.733 steps/s 2023-02-12 04:08:31,942 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020503 Performance: 790.547 ns/day 0.030 hours/ns 45.749 steps/s 2023-02-12 04:08:32,572 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 3600 127.89 -16126 14017 -30144 -30144 0.24417 0.28901 -0.062356 60362 2023-02-12 04:08:34,720 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020444 Performance: 789.366 ns/day 0.030 hours/ns 45.681 steps/s 2023-02-12 04:08:36,763 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.020519 Performance: 789.656 ns/day 0.030 hours/ns 45.698 steps/s 2023-02-12 04:08:38,806 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020443 Performance: 789.942 ns/day 0.030 hours/ns 45.714 steps/s 2023-02-12 04:08:40,871 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020353 Performance: 790.183 ns/day 0.030 hours/ns 45.728 steps/s 2023-02-12 04:08:42,915 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020447 Performance: 790.462 ns/day 0.030 hours/ns 45.744 steps/s 2023-02-12 04:08:43,554 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 3700 130.89 -15236 14346 -29582 -29582 0.24699 0.29583 -0.063013 62154 2023-02-12 04:08:45,665 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020317 Performance: 789.367 ns/day 0.030 hours/ns 45.681 steps/s 2023-02-12 04:08:47,707 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020512 Performance: 789.650 ns/day 0.030 hours/ns 45.697 steps/s 2023-02-12 04:08:49,760 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.021936 Performance: 789.911 ns/day 0.030 hours/ns 45.712 steps/s 2023-02-12 04:08:51,813 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020557 Performance: 790.168 ns/day 0.030 hours/ns 45.727 steps/s 2023-02-12 04:08:53,858 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020363 Performance: 790.437 ns/day 0.030 hours/ns 45.743 steps/s 2023-02-12 04:08:54,507 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 3800 130.1 -15615 14260 -29874 -29874 0.25545 0.30398 -0.061089 63937 2023-02-12 04:08:56,540 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020506 Performance: 789.501 ns/day 0.030 hours/ns 45.689 steps/s 2023-02-12 04:08:58,583 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020414 Performance: 789.775 ns/day 0.030 hours/ns 45.705 steps/s 2023-02-12 04:09:00,647 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020423 Performance: 790.007 ns/day 0.030 hours/ns 45.718 steps/s 2023-02-12 04:09:02,693 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020388 Performance: 790.268 ns/day 0.030 hours/ns 45.733 steps/s 2023-02-12 04:09:04,739 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.020339 Performance: 790.529 ns/day 0.030 hours/ns 45.748 steps/s 2023-02-12 04:09:05,413 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 3900 133.55 -15110 14638 -29748 -29748 0.26196 0.31339 -0.061337 65575 2023-02-12 04:09:07,438 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020467 Performance: 789.585 ns/day 0.030 hours/ns 45.694 steps/s 2023-02-12 04:09:09,480 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020443 Performance: 789.852 ns/day 0.030 hours/ns 45.709 steps/s 2023-02-12 04:09:11,549 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020373 Performance: 790.069 ns/day 0.030 hours/ns 45.722 steps/s 2023-02-12 04:09:13,593 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.020442 Performance: 790.330 ns/day 0.030 hours/ns 45.737 steps/s 2023-02-12 04:09:15,636 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.020457 Performance: 790.589 ns/day 0.030 hours/ns 45.752 steps/s 2023-02-12 04:09:16,352 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 4000 128.53 -15806 14087 -29892 -29892 0.27943 0.31836 -0.05926 67257 2023-02-12 04:09:18,377 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020378 Performance: 789.590 ns/day 0.030 hours/ns 45.694 steps/s 2023-02-12 04:09:20,440 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020411 Performance: 789.814 ns/day 0.030 hours/ns 45.707 steps/s 2023-02-12 04:09:22,503 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020604 Performance: 790.037 ns/day 0.030 hours/ns 45.720 steps/s 2023-02-12 04:09:24,548 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020475 Performance: 790.288 ns/day 0.030 hours/ns 45.734 steps/s 2023-02-12 04:09:26,590 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.020414 Performance: 790.544 ns/day 0.030 hours/ns 45.749 steps/s 2023-02-12 04:09:27,464 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 4100 129.49 -15493 14192 -29685 -29685 0.28398 0.32683 -0.058308 68986 2023-02-12 04:09:29,503 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020403 Performance: 789.269 ns/day 0.030 hours/ns 45.675 steps/s 2023-02-12 04:09:31,566 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020437 Performance: 789.489 ns/day 0.030 hours/ns 45.688 steps/s 2023-02-12 04:09:33,631 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.020547 Performance: 789.704 ns/day 0.030 hours/ns 45.700 steps/s 2023-02-12 04:09:35,693 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.020455 Performance: 789.922 ns/day 0.030 hours/ns 45.713 steps/s 2023-02-12 04:09:37,747 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.026759 Performance: 790.151 ns/day 0.030 hours/ns 45.726 steps/s 2023-02-12 04:09:38,194 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 4200 130.92 -15413 14349 -29762 -29762 0.29385 0.33535 -0.057758 70679 2023-02-12 04:09:40,596 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.020228 Performance: 789.019 ns/day 0.030 hours/ns 45.661 steps/s 2023-02-12 04:09:42,638 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.020284 Performance: 789.272 ns/day 0.030 hours/ns 45.675 steps/s 2023-02-12 04:09:44,700 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.020378 Performance: 789.487 ns/day 0.030 hours/ns 45.688 steps/s 2023-02-12 04:09:46,744 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.020529 Performance: 789.730 ns/day 0.030 hours/ns 45.702 steps/s 2023-02-12 04:09:48,792 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.020543 Performance: 789.966 ns/day 0.030 hours/ns 45.716 steps/s 2023-02-12 04:09:49,288 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 4300 128.34 -15828 14066 -29894 -29894 0.30255 0.34471 -0.059594 72309 2023-02-12 04:09:51,508 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.020456 Performance: 789.084 ns/day 0.030 hours/ns 45.665 steps/s 2023-02-12 04:09:53,551 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.020428 Performance: 789.327 ns/day 0.030 hours/ns 45.679 steps/s 2023-02-12 04:09:55,599 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.021426 Performance: 789.562 ns/day 0.030 hours/ns 45.692 steps/s 2023-02-12 04:09:57,643 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.020413 Performance: 789.799 ns/day 0.030 hours/ns 45.706 steps/s 2023-02-12 04:09:59,692 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.021961 Performance: 790.027 ns/day 0.030 hours/ns 45.719 steps/s 2023-02-12 04:10:00,393 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 4400 129.51 -15819 14195 -30014 -30014 0.30491 0.35024 -0.060822 73967 2023-02-12 04:10:02,422 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.020465 Performance: 789.141 ns/day 0.030 hours/ns 45.668 steps/s 2023-02-12 04:10:04,466 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.020385 Performance: 789.378 ns/day 0.030 hours/ns 45.682 steps/s 2023-02-12 04:10:06,509 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.020356 Performance: 789.614 ns/day 0.030 hours/ns 45.695 steps/s 2023-02-12 04:10:08,552 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020427 Performance: 789.847 ns/day 0.030 hours/ns 45.709 steps/s 2023-02-12 04:10:10,613 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.020379 Performance: 790.051 ns/day 0.030 hours/ns 45.721 steps/s 2023-02-12 04:10:11,593 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 4500 129.56 -15666 14200 -29866 -29866 0.31506 0.35871 -0.06328 75690 2023-02-12 04:10:13,641 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020565 Performance: 788.710 ns/day 0.030 hours/ns 45.643 steps/s 2023-02-12 04:10:15,687 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020417 Performance: 788.940 ns/day 0.030 hours/ns 45.656 steps/s 2023-02-12 04:10:17,732 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020450 Performance: 789.169 ns/day 0.030 hours/ns 45.670 steps/s 2023-02-12 04:10:19,788 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.021866 Performance: 789.379 ns/day 0.030 hours/ns 45.682 steps/s 2023-02-12 04:10:21,844 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020508 Performance: 789.589 ns/day 0.030 hours/ns 45.694 steps/s 2023-02-12 04:10:22,597 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 4600 130.85 -15593 14342 -29934 -29934 0.31987 0.36766 -0.065756 77335 2023-02-12 04:10:24,624 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020385 Performance: 788.666 ns/day 0.030 hours/ns 45.640 steps/s 2023-02-12 04:10:26,668 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020435 Performance: 788.894 ns/day 0.030 hours/ns 45.654 steps/s 2023-02-12 04:10:28,716 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020454 Performance: 789.114 ns/day 0.030 hours/ns 45.666 steps/s 2023-02-12 04:10:30,783 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020355 Performance: 789.303 ns/day 0.030 hours/ns 45.677 steps/s 2023-02-12 04:10:32,835 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020553 Performance: 789.514 ns/day 0.030 hours/ns 45.689 steps/s 2023-02-12 04:10:33,458 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 4700 129.31 -15756 14172 -29929 -29929 0.32009 0.37827 -0.064747 78976 2023-02-12 04:10:35,744 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020422 Performance: 788.414 ns/day 0.030 hours/ns 45.626 steps/s 2023-02-12 04:10:37,789 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020461 Performance: 788.638 ns/day 0.030 hours/ns 45.639 steps/s 2023-02-12 04:10:39,847 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.021890 Performance: 788.838 ns/day 0.030 hours/ns 45.650 steps/s 2023-02-12 04:10:41,896 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020528 Performance: 789.052 ns/day 0.030 hours/ns 45.663 steps/s 2023-02-12 04:10:43,944 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020461 Performance: 789.266 ns/day 0.030 hours/ns 45.675 steps/s 2023-02-12 04:10:44,583 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 4800 130.72 -15373 14327 -29700 -29700 0.32655 0.38682 -0.064118 80740 2023-02-12 04:10:46,621 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020430 Performance: 788.537 ns/day 0.030 hours/ns 45.633 steps/s 2023-02-12 04:10:48,664 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020310 Performance: 788.757 ns/day 0.030 hours/ns 45.646 steps/s 2023-02-12 04:10:50,728 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.020429 Performance: 788.945 ns/day 0.030 hours/ns 45.657 steps/s 2023-02-12 04:10:52,770 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020399 Performance: 789.164 ns/day 0.030 hours/ns 45.669 steps/s 2023-02-12 04:10:54,815 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020488 Performance: 789.377 ns/day 0.030 hours/ns 45.682 steps/s 2023-02-12 04:10:55,445 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 4900 130.2 -15565 14271 -29835 -29835 0.33329 0.38905 -0.068109 82323 2023-02-12 04:10:57,579 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020428 Performance: 788.535 ns/day 0.030 hours/ns 45.633 steps/s 2023-02-12 04:10:59,619 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020458 Performance: 788.755 ns/day 0.030 hours/ns 45.646 steps/s 2023-02-12 04:11:01,679 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020348 Performance: 788.946 ns/day 0.030 hours/ns 45.657 steps/s 2023-02-12 04:11:03,721 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020283 Performance: 789.160 ns/day 0.030 hours/ns 45.669 steps/s 2023-02-12 04:11:05,764 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020320 Performance: 789.372 ns/day 0.030 hours/ns 45.681 steps/s 2023-02-12 04:11:06,425 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 5000 131.57 -15379 14420 -29799 -29799 0.3424 0.40214 -0.068461 84015 2023-02-12 04:11:08,451 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020506 Performance: 788.658 ns/day 0.030 hours/ns 45.640 steps/s 2023-02-12 04:11:10,514 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020609 Performance: 788.840 ns/day 0.030 hours/ns 45.650 steps/s 2023-02-12 04:11:12,559 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020490 Performance: 789.048 ns/day 0.030 hours/ns 45.662 steps/s 2023-02-12 04:11:14,602 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020145 Performance: 789.256 ns/day 0.030 hours/ns 45.675 steps/s 2023-02-12 04:11:16,644 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.020278 Performance: 789.464 ns/day 0.030 hours/ns 45.687 steps/s 2023-02-12 04:11:17,311 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 5100 131.39 -15437 14400 -29837 -29837 0.35453 0.40806 -0.068423 85606 2023-02-12 04:11:19,394 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020562 Performance: 788.675 ns/day 0.030 hours/ns 45.641 steps/s 2023-02-12 04:11:21,456 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020239 Performance: 788.855 ns/day 0.030 hours/ns 45.651 steps/s 2023-02-12 04:11:23,499 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020536 Performance: 789.061 ns/day 0.030 hours/ns 45.663 steps/s 2023-02-12 04:11:25,542 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020330 Performance: 789.265 ns/day 0.030 hours/ns 45.675 steps/s 2023-02-12 04:11:27,585 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020352 Performance: 789.468 ns/day 0.030 hours/ns 45.687 steps/s 2023-02-12 04:11:27,974 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 5200 131.08 -15441 14367 -29807 -29807 0.36132 0.41728 -0.065375 87404 2023-02-12 04:11:30,268 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020460 Performance: 788.787 ns/day 0.030 hours/ns 45.647 steps/s 2023-02-12 04:11:32,345 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.026336 Performance: 788.942 ns/day 0.030 hours/ns 45.656 steps/s 2023-02-12 04:11:34,390 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020434 Performance: 789.141 ns/day 0.030 hours/ns 45.668 steps/s 2023-02-12 04:11:36,434 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020418 Performance: 789.340 ns/day 0.030 hours/ns 45.679 steps/s 2023-02-12 04:11:38,497 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020366 Performance: 789.511 ns/day 0.030 hours/ns 45.689 steps/s 2023-02-12 04:11:39,127 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 5300 127.48 -15691 13972 -29663 -29663 0.37225 0.422 -0.061089 89047 2023-02-12 04:11:41,222 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.020419 Performance: 788.786 ns/day 0.030 hours/ns 45.647 steps/s 2023-02-12 04:11:43,285 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020486 Performance: 788.958 ns/day 0.030 hours/ns 45.657 steps/s 2023-02-12 04:11:45,336 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020370 Performance: 789.145 ns/day 0.030 hours/ns 45.668 steps/s 2023-02-12 04:11:47,429 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.021149 Performance: 789.275 ns/day 0.030 hours/ns 45.676 steps/s 2023-02-12 04:11:49,483 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020463 Performance: 789.455 ns/day 0.030 hours/ns 45.686 steps/s 2023-02-12 04:11:50,088 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 5400 132.23 -15350 14493 -29843 -29843 0.38311 0.4302 -0.060937 90751 2023-02-12 04:11:52,174 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.023022 Performance: 788.788 ns/day 0.030 hours/ns 45.647 steps/s 2023-02-12 04:11:54,237 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020370 Performance: 788.957 ns/day 0.030 hours/ns 45.657 steps/s 2023-02-12 04:11:56,279 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020394 Performance: 789.152 ns/day 0.030 hours/ns 45.669 steps/s 2023-02-12 04:11:58,352 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020437 Performance: 789.306 ns/day 0.030 hours/ns 45.677 steps/s 2023-02-12 04:12:00,421 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020376 Performance: 789.463 ns/day 0.030 hours/ns 45.687 steps/s 2023-02-12 04:12:00,831 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 5500 129 -15574 14139 -29713 -29713 0.39602 0.43532 -0.062708 92427 2023-02-12 04:12:03,118 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020569 Performance: 788.800 ns/day 0.030 hours/ns 45.648 steps/s 2023-02-12 04:12:05,162 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.022495 Performance: 788.990 ns/day 0.030 hours/ns 45.659 steps/s 2023-02-12 04:12:07,221 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020557 Performance: 789.160 ns/day 0.030 hours/ns 45.669 steps/s 2023-02-12 04:12:09,271 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020392 Performance: 789.341 ns/day 0.030 hours/ns 45.679 steps/s 2023-02-12 04:12:11,337 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020343 Performance: 789.500 ns/day 0.030 hours/ns 45.689 steps/s 2023-02-12 04:12:11,906 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 5600 129.82 -15632 14228 -29860 -29860 0.40014 0.44054 -0.067242 94171 2023-02-12 04:12:14,050 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.020333 Performance: 788.828 ns/day 0.030 hours/ns 45.650 steps/s 2023-02-12 04:12:16,088 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020372 Performance: 789.023 ns/day 0.030 hours/ns 45.661 steps/s 2023-02-12 04:12:18,145 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020423 Performance: 789.191 ns/day 0.030 hours/ns 45.671 steps/s 2023-02-12 04:12:20,211 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020482 Performance: 789.349 ns/day 0.030 hours/ns 45.680 steps/s 2023-02-12 04:12:22,255 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020393 Performance: 789.532 ns/day 0.030 hours/ns 45.691 steps/s 2023-02-12 04:12:22,843 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 5700 128.87 -15824 14124 -29948 -29948 0.40485 0.44738 -0.071347 95796 2023-02-12 04:12:24,971 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020467 Performance: 788.867 ns/day 0.030 hours/ns 45.652 steps/s 2023-02-12 04:12:27,015 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020292 Performance: 789.052 ns/day 0.030 hours/ns 45.663 steps/s 2023-02-12 04:12:29,052 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020312 Performance: 789.243 ns/day 0.030 hours/ns 45.674 steps/s 2023-02-12 04:12:31,117 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020371 Performance: 789.399 ns/day 0.030 hours/ns 45.683 steps/s 2023-02-12 04:12:33,158 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020476 Performance: 789.582 ns/day 0.030 hours/ns 45.693 steps/s 2023-02-12 04:12:33,650 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 5800 129.84 -15473 14230 -29703 -29703 0.41366 0.44938 -0.073947 97487 2023-02-12 04:12:35,834 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020333 Performance: 788.978 ns/day 0.030 hours/ns 45.658 steps/s 2023-02-12 04:12:37,879 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020337 Performance: 789.158 ns/day 0.030 hours/ns 45.669 steps/s 2023-02-12 04:12:39,945 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020441 Performance: 789.310 ns/day 0.030 hours/ns 45.678 steps/s 2023-02-12 04:12:41,988 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020434 Performance: 789.489 ns/day 0.030 hours/ns 45.688 steps/s 2023-02-12 04:12:44,037 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020496 Performance: 789.660 ns/day 0.030 hours/ns 45.698 steps/s 2023-02-12 04:12:44,643 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 5900 129.72 -15556 14218 -29774 -29774 0.42185 0.45358 -0.072242 99078 2023-02-12 04:12:46,735 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020452 Performance: 789.039 ns/day 0.030 hours/ns 45.662 steps/s 2023-02-12 04:12:48,777 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020395 Performance: 789.219 ns/day 0.030 hours/ns 45.672 steps/s 2023-02-12 04:12:50,841 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020377 Performance: 789.370 ns/day 0.030 hours/ns 45.681 steps/s 2023-02-12 04:12:52,893 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020477 Performance: 789.536 ns/day 0.030 hours/ns 45.691 steps/s 2023-02-12 04:12:54,935 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020412 Performance: 789.712 ns/day 0.030 hours/ns 45.701 steps/s 2023-02-12 04:12:55,635 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 6000 130.01 -15562 14249 -29811 -29811 0.42901 0.45808 -0.076919 1.007e+05 2023-02-12 04:12:57,662 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020297 Performance: 789.066 ns/day 0.030 hours/ns 45.664 steps/s 2023-02-12 04:12:59,718 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.021974 Performance: 789.226 ns/day 0.030 hours/ns 45.673 steps/s 2023-02-12 04:13:01,776 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020369 Performance: 789.383 ns/day 0.030 hours/ns 45.682 steps/s 2023-02-12 04:13:03,822 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020414 Performance: 789.552 ns/day 0.030 hours/ns 45.692 steps/s 2023-02-12 04:13:05,866 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020499 Performance: 789.723 ns/day 0.030 hours/ns 45.702 steps/s 2023-02-12 04:13:06,490 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 6100 128.76 -15668 14112 -29779 -29779 0.43907 0.46721 -0.079947 1.0235e+05 2023-02-12 04:13:08,561 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020559 Performance: 789.126 ns/day 0.030 hours/ns 45.667 steps/s 2023-02-12 04:13:10,625 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020577 Performance: 789.274 ns/day 0.030 hours/ns 45.676 steps/s 2023-02-12 04:13:12,673 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020366 Performance: 789.439 ns/day 0.030 hours/ns 45.685 steps/s 2023-02-12 04:13:14,739 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020364 Performance: 789.583 ns/day 0.030 hours/ns 45.693 steps/s 2023-02-12 04:13:16,786 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020562 Performance: 789.747 ns/day 0.030 hours/ns 45.703 steps/s 2023-02-12 04:13:17,472 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 6200 130.27 -15498 14278 -29776 -29776 0.44902 0.47306 -0.083662 1.0408e+05 2023-02-12 04:13:19,504 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020374 Performance: 789.133 ns/day 0.030 hours/ns 45.667 steps/s 2023-02-12 04:13:21,575 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020467 Performance: 789.270 ns/day 0.030 hours/ns 45.675 steps/s 2023-02-12 04:13:23,622 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020442 Performance: 789.434 ns/day 0.030 hours/ns 45.685 steps/s 2023-02-12 04:13:25,669 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.020352 Performance: 789.597 ns/day 0.030 hours/ns 45.694 steps/s 2023-02-12 04:13:27,713 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020351 Performance: 789.762 ns/day 0.030 hours/ns 45.704 steps/s 2023-02-12 04:13:28,121 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 6300 129.12 -15754 14152 -29906 -29906 0.45995 0.47945 -0.084252 1.0563e+05 2023-02-12 04:13:30,405 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020421 Performance: 789.187 ns/day 0.030 hours/ns 45.671 steps/s 2023-02-12 04:13:32,451 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020494 Performance: 789.350 ns/day 0.030 hours/ns 45.680 steps/s 2023-02-12 04:13:34,496 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020549 Performance: 789.515 ns/day 0.030 hours/ns 45.689 steps/s 2023-02-12 04:13:36,541 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020376 Performance: 789.677 ns/day 0.030 hours/ns 45.699 steps/s 2023-02-12 04:13:38,584 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020416 Performance: 789.841 ns/day 0.030 hours/ns 45.708 steps/s 2023-02-12 04:13:39,291 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 6400 129.44 -15673 14187 -29860 -29860 0.46814 0.49087 -0.086519 1.0727e+05 2023-02-12 04:13:41,342 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.020443 Performance: 789.199 ns/day 0.030 hours/ns 45.671 steps/s 2023-02-12 04:13:43,386 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020558 Performance: 789.362 ns/day 0.030 hours/ns 45.681 steps/s 2023-02-12 04:13:45,434 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020547 Performance: 789.521 ns/day 0.030 hours/ns 45.690 steps/s 2023-02-12 04:13:47,479 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020505 Performance: 789.681 ns/day 0.030 hours/ns 45.699 steps/s 2023-02-12 04:13:49,524 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.020450 Performance: 789.839 ns/day 0.030 hours/ns 45.708 steps/s 2023-02-12 04:13:50,187 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 6500 129.7 -15607 14216 -29822 -29822 0.4745 0.49883 -0.092186 1.0887e+05 2023-02-12 04:13:52,217 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020470 Performance: 789.280 ns/day 0.030 hours/ns 45.676 steps/s 2023-02-12 04:13:54,266 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020446 Performance: 789.435 ns/day 0.030 hours/ns 45.685 steps/s 2023-02-12 04:13:56,311 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020367 Performance: 789.593 ns/day 0.030 hours/ns 45.694 steps/s 2023-02-12 04:13:58,391 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020412 Performance: 789.712 ns/day 0.030 hours/ns 45.701 steps/s 2023-02-12 04:14:00,453 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020376 Performance: 789.850 ns/day 0.030 hours/ns 45.709 steps/s 2023-02-12 04:14:01,168 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 6600 128.28 -15825 14060 -29884 -29884 0.48012 0.51079 -0.0931 1.1052e+05 2023-02-12 04:14:03,196 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020479 Performance: 789.244 ns/day 0.030 hours/ns 45.674 steps/s 2023-02-12 04:14:05,238 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020407 Performance: 789.405 ns/day 0.030 hours/ns 45.683 steps/s 2023-02-12 04:14:07,280 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020390 Performance: 789.565 ns/day 0.030 hours/ns 45.692 steps/s 2023-02-12 04:14:09,323 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020339 Performance: 789.722 ns/day 0.030 hours/ns 45.701 steps/s 2023-02-12 04:14:11,403 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020281 Performance: 789.838 ns/day 0.030 hours/ns 45.708 steps/s 2023-02-12 04:14:11,982 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 6700 129.66 -15619 14211 -29830 -29830 0.48231 0.51652 -0.091205 1.1212e+05 2023-02-12 04:14:14,101 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020670 Performance: 789.290 ns/day 0.030 hours/ns 45.676 steps/s 2023-02-12 04:14:16,147 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020376 Performance: 789.443 ns/day 0.030 hours/ns 45.685 steps/s 2023-02-12 04:14:18,193 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.020456 Performance: 789.596 ns/day 0.030 hours/ns 45.694 steps/s 2023-02-12 04:14:20,259 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020434 Performance: 789.726 ns/day 0.030 hours/ns 45.702 steps/s 2023-02-12 04:14:22,305 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020675 Performance: 789.877 ns/day 0.030 hours/ns 45.710 steps/s 2023-02-12 04:14:22,990 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 6800 127.66 -15688 13991 -29680 -29680 0.48729 0.52146 -0.090034 1.1384e+05 2023-02-12 04:14:25,015 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020379 Performance: 789.325 ns/day 0.030 hours/ns 45.679 steps/s 2023-02-12 04:14:27,057 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020452 Performance: 789.480 ns/day 0.030 hours/ns 45.687 steps/s 2023-02-12 04:14:29,887 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.022093 Performance: 788.806 ns/day 0.030 hours/ns 45.649 steps/s 2023-02-12 04:14:31,959 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020296 Performance: 788.931 ns/day 0.030 hours/ns 45.656 steps/s 2023-02-12 04:14:34,004 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020348 Performance: 789.082 ns/day 0.030 hours/ns 45.664 steps/s 2023-02-12 04:14:34,580 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 6900 131.29 -15410 14390 -29799 -29799 0.49264 0.52683 -0.089491 1.1552e+05 2023-02-12 04:14:36,632 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020513 Performance: 788.626 ns/day 0.030 hours/ns 45.638 steps/s 2023-02-12 04:14:38,722 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.020449 Performance: 788.732 ns/day 0.030 hours/ns 45.644 steps/s 2023-02-12 04:14:40,786 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020564 Performance: 788.862 ns/day 0.030 hours/ns 45.652 steps/s 2023-02-12 04:14:42,858 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.020377 Performance: 788.984 ns/day 0.030 hours/ns 45.659 steps/s 2023-02-12 04:14:44,899 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.020337 Performance: 789.138 ns/day 0.030 hours/ns 45.668 steps/s 2023-02-12 04:14:45,590 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 7000 129.85 -15939 14232 -30171 -30171 0.50029 0.5367 -0.090634 1.1712e+05 2023-02-12 04:14:47,626 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.020558 Performance: 788.587 ns/day 0.030 hours/ns 45.636 steps/s 2023-02-12 04:14:49,676 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.021880 Performance: 788.731 ns/day 0.030 hours/ns 45.644 steps/s 2023-02-12 04:14:51,736 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020655 Performance: 788.865 ns/day 0.030 hours/ns 45.652 steps/s 2023-02-12 04:14:53,781 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.021182 Performance: 789.013 ns/day 0.030 hours/ns 45.660 steps/s 2023-02-12 04:14:55,875 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020452 Performance: 789.111 ns/day 0.030 hours/ns 45.666 steps/s 2023-02-12 04:14:56,501 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 7100 131.65 -15407 14429 -29836 -29836 0.50851 0.55168 -0.095434 1.1884e+05 2023-02-12 04:14:58,614 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020408 Performance: 788.555 ns/day 0.030 hours/ns 45.634 steps/s 2023-02-12 04:15:00,765 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020543 Performance: 788.595 ns/day 0.030 hours/ns 45.636 steps/s 2023-02-12 04:15:02,856 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020445 Performance: 788.710 ns/day 0.030 hours/ns 45.643 steps/s 2023-02-12 04:15:04,902 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020399 Performance: 788.841 ns/day 0.030 hours/ns 45.651 steps/s 2023-02-12 04:15:06,955 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020288 Performance: 788.979 ns/day 0.030 hours/ns 45.659 steps/s 2023-02-12 04:15:07,330 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 7200 129.25 -15819 14166 -29984 -29984 0.51268 0.55538 -0.092996 1.2053e+05 2023-02-12 04:15:09,356 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.020417 Performance: 788.769 ns/day 0.030 hours/ns 45.646 steps/s 2023-02-12 04:15:11,424 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020444 Performance: 788.891 ns/day 0.030 hours/ns 45.653 steps/s 2023-02-12 04:15:13,466 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020495 Performance: 789.038 ns/day 0.030 hours/ns 45.662 steps/s 2023-02-12 04:15:15,510 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020506 Performance: 789.183 ns/day 0.030 hours/ns 45.670 steps/s 2023-02-12 04:15:17,552 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020399 Performance: 789.329 ns/day 0.030 hours/ns 45.679 steps/s 2023-02-12 04:15:18,176 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 7300 129.31 -15613 14172 -29786 -29786 0.51399 0.55946 -0.095301 1.2224e+05 2023-02-12 04:15:20,584 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.023566 Performance: 788.499 ns/day 0.030 hours/ns 45.631 steps/s 2023-02-12 04:15:22,956 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.023530 Performance: 788.322 ns/day 0.030 hours/ns 45.621 steps/s 2023-02-12 04:15:25,390 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.023944 Performance: 788.086 ns/day 0.030 hours/ns 45.607 steps/s 2023-02-12 04:15:27,763 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.023696 Performance: 787.910 ns/day 0.030 hours/ns 45.597 steps/s 2023-02-12 04:15:29,965 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020474 Performance: 787.901 ns/day 0.030 hours/ns 45.596 steps/s 2023-02-12 04:15:30,504 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 7400 132.26 -15167 14496 -29663 -29663 0.5222 0.56613 -0.092967 1.2396e+05 2023-02-12 04:15:32,606 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020410 Performance: 787.469 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-12 04:15:34,653 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.020379 Performance: 787.610 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-12 04:15:36,700 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020412 Performance: 787.752 ns/day 0.030 hours/ns 45.587 steps/s 2023-02-12 04:15:38,748 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020578 Performance: 787.892 ns/day 0.030 hours/ns 45.596 steps/s 2023-02-12 04:15:40,817 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020497 Performance: 788.010 ns/day 0.030 hours/ns 45.602 steps/s 2023-02-12 04:15:41,478 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 7500 132.11 -15137 14479 -29616 -29616 0.53075 0.57545 -0.092729 1.2567e+05 2023-02-12 04:15:43,529 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020415 Performance: 787.515 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-12 04:15:45,590 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020470 Performance: 787.642 ns/day 0.030 hours/ns 45.581 steps/s 2023-02-12 04:15:47,633 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020542 Performance: 787.785 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 04:15:49,689 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.022127 Performance: 787.916 ns/day 0.030 hours/ns 45.597 steps/s 2023-02-12 04:15:51,747 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020263 Performance: 788.043 ns/day 0.030 hours/ns 45.604 steps/s 2023-02-12 04:15:52,461 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 7600 130.58 -15505 14312 -29817 -29817 0.53677 0.579 -0.094672 1.2739e+05 2023-02-12 04:15:54,486 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020254 Performance: 787.528 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:15:56,527 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020368 Performance: 787.673 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 04:15:58,570 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020444 Performance: 787.814 ns/day 0.030 hours/ns 45.591 steps/s 2023-02-12 04:16:00,633 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020370 Performance: 787.935 ns/day 0.030 hours/ns 45.598 steps/s 2023-02-12 04:16:02,695 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020465 Performance: 788.058 ns/day 0.030 hours/ns 45.605 steps/s 2023-02-12 04:16:03,442 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 7700 130.8 -15531 14336 -29867 -29867 0.54356 0.58277 -0.095358 1.2907e+05 2023-02-12 04:16:05,494 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020568 Performance: 787.494 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 04:16:07,539 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020409 Performance: 787.633 ns/day 0.030 hours/ns 45.581 steps/s 2023-02-12 04:16:09,585 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020575 Performance: 787.770 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 04:16:11,654 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020395 Performance: 787.884 ns/day 0.030 hours/ns 45.595 steps/s 2023-02-12 04:16:14,348 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020479 Performance: 787.423 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 04:16:14,830 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 7800 130.25 -15543 14275 -29818 -29818 0.55324 0.59034 -0.093872 1.3083e+05 2023-02-12 04:16:16,975 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020390 Performance: 787.027 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 04:16:19,017 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020473 Performance: 787.167 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:16:21,088 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.020452 Performance: 787.281 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 04:16:23,157 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020451 Performance: 787.395 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 04:16:25,203 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020340 Performance: 787.530 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:16:25,931 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 7900 130.34 -15601 14286 -29887 -29887 0.55946 0.59701 -0.092786 1.3256e+05 2023-02-12 04:16:27,966 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020412 Performance: 787.015 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:16:30,027 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020278 Performance: 787.137 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-12 04:16:32,087 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020390 Performance: 787.259 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-12 04:16:34,134 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020611 Performance: 787.391 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 04:16:36,180 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020490 Performance: 787.524 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-12 04:16:36,925 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 8000 131.34 -15362 14395 -29757 -29757 0.571 0.60379 -0.095482 1.3429e+05 2023-02-12 04:16:38,964 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020351 Performance: 786.997 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-12 04:16:41,029 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.020381 Performance: 787.114 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 04:16:43,091 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020190 Performance: 787.232 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:16:45,136 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020588 Performance: 787.366 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 04:16:47,178 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020506 Performance: 787.501 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 04:16:47,777 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 8100 132.69 -15217 14543 -29760 -29760 0.57527 0.61409 -0.09871 1.36e+05 2023-02-12 04:16:49,910 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020491 Performance: 787.026 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:16:51,953 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.020533 Performance: 787.160 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:16:54,015 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020474 Performance: 787.278 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 04:16:56,059 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020410 Performance: 787.410 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 04:16:58,108 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020517 Performance: 787.537 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:16:58,678 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 8200 131.34 -15481 14395 -29876 -29876 0.57824 0.62476 -0.099515 1.376e+05 2023-02-12 04:17:00,847 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020650 Performance: 787.062 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:17:02,893 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020562 Performance: 787.192 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 04:17:04,943 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020507 Performance: 787.318 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-12 04:17:07,009 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020299 Performance: 787.429 ns/day 0.030 hours/ns 45.569 steps/s 2023-02-12 04:17:09,053 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.020414 Performance: 787.559 ns/day 0.030 hours/ns 45.576 steps/s 2023-02-12 04:17:09,985 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 8300 131.31 -15439 14391 -29830 -29830 0.59133 0.6303 -0.10292 1.3923e+05 2023-02-12 04:17:12,105 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020511 Performance: 786.820 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 04:17:14,150 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020568 Performance: 786.950 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 04:17:16,196 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.020396 Performance: 787.078 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 04:17:18,241 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020538 Performance: 787.207 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 04:17:20,308 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020462 Performance: 787.316 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-12 04:17:20,954 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 8400 130.82 -15562 14338 -29900 -29900 0.59838 0.63273 -0.10408 1.4089e+05 2023-02-12 04:17:23,148 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020406 Performance: 786.767 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 04:17:25,191 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020541 Performance: 786.898 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-12 04:17:27,235 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020289 Performance: 787.026 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 04:17:29,280 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020369 Performance: 787.154 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:17:31,348 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020498 Performance: 787.260 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-12 04:17:32,008 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 8500 130.62 -15382 14317 -29699 -29699 0.60591 0.64126 -0.10686 1.4253e+05 2023-02-12 04:17:34,037 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.020633 Performance: 786.845 ns/day 0.031 hours/ns 45.535 steps/s 2023-02-12 04:17:36,077 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020301 Performance: 786.976 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 04:17:38,121 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020264 Performance: 787.103 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:17:40,184 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020466 Performance: 787.214 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 04:17:42,230 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020288 Performance: 787.338 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 04:17:42,882 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 8600 130.36 -15557 14287 -29844 -29844 0.61699 0.65106 -0.1101 1.4416e+05 2023-02-12 04:17:45,059 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020452 Performance: 786.811 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 04:17:47,100 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020471 Performance: 786.940 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 04:17:49,143 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020434 Performance: 787.066 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:17:51,214 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020601 Performance: 787.169 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:17:53,259 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020306 Performance: 787.293 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 04:17:53,958 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 8700 130.47 -15462 14300 -29761 -29761 0.62407 0.66157 -0.11179 1.4578e+05 2023-02-12 04:17:56,001 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020323 Performance: 786.842 ns/day 0.031 hours/ns 45.535 steps/s 2023-02-12 04:17:58,047 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020465 Performance: 786.966 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 04:18:00,113 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020552 Performance: 787.072 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:18:02,160 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020557 Performance: 787.193 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 04:18:04,210 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.020440 Performance: 787.311 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-12 04:18:04,855 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 8800 131.24 -15357 14384 -29742 -29742 0.62938 0.67071 -0.12027 1.4739e+05 2023-02-12 04:18:06,925 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020518 Performance: 786.888 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-12 04:18:08,971 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020400 Performance: 787.011 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:18:11,036 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020450 Performance: 787.116 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 04:18:13,084 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020615 Performance: 787.235 ns/day 0.030 hours/ns 45.558 steps/s 2023-02-12 04:18:15,172 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.020413 Performance: 787.321 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 04:18:15,790 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 8900 130.51 -15496 14304 -29800 -29800 0.63271 0.68243 -0.12236 1.4916e+05 2023-02-12 04:18:17,867 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020435 Performance: 786.919 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 04:18:19,931 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020276 Performance: 787.025 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:18:21,975 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020565 Performance: 787.146 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-12 04:18:24,040 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020610 Performance: 787.251 ns/day 0.030 hours/ns 45.558 steps/s 2023-02-12 04:18:26,086 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020493 Performance: 787.369 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 04:18:26,614 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 9000 130.52 -15637 14305 -29943 -29943 0.63868 0.69324 -0.11812 1.5084e+05 2023-02-12 04:18:28,790 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020563 Performance: 786.965 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 04:18:30,858 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020774 Performance: 787.066 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:18:32,906 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.021125 Performance: 787.183 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 04:18:34,950 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020522 Performance: 787.301 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 04:18:37,015 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020363 Performance: 787.404 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 04:18:37,649 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 9100 130.47 -15393 14299 -29692 -29692 0.64228 0.70092 -0.11673 1.5249e+05 2023-02-12 04:18:39,720 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.021903 Performance: 787.003 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-12 04:18:41,777 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020450 Performance: 787.111 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:18:43,822 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020561 Performance: 787.229 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:18:45,868 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020408 Performance: 787.346 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 04:18:47,912 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020357 Performance: 787.463 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-12 04:18:48,552 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 9200 131.52 -15511 14415 -29926 -29926 0.64941 0.70373 -0.1202 1.5419e+05 2023-02-12 04:18:50,632 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020482 Performance: 787.054 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-12 04:18:52,678 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020494 Performance: 787.170 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:18:54,741 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020387 Performance: 787.272 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 04:18:56,786 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020346 Performance: 787.388 ns/day 0.030 hours/ns 45.566 steps/s 2023-02-12 04:18:58,845 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020354 Performance: 787.493 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 04:18:59,515 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 9300 129.61 -15697 14205 -29902 -29902 0.66004 0.71071 -0.12487 1.559e+05 2023-02-12 04:19:01,585 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020385 Performance: 787.073 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:19:03,647 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020522 Performance: 787.176 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:19:05,693 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020524 Performance: 787.290 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 04:19:07,737 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020469 Performance: 787.405 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 04:19:09,811 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.021924 Performance: 787.497 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 04:19:10,480 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 9400 130.86 -15550 14343 -29893 -29893 0.66674 0.71615 -0.13061 1.576e+05 2023-02-12 04:19:12,532 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020459 Performance: 787.096 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:19:14,615 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020522 Performance: 787.182 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 04:19:16,659 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020344 Performance: 787.297 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 04:19:18,721 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020439 Performance: 787.396 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 04:19:20,787 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020422 Performance: 787.494 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 04:19:21,449 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 9500 129.57 -15814 14201 -30015 -30015 0.66981 0.71904 -0.13406 1.5932e+05 2023-02-12 04:19:23,668 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020442 Performance: 786.976 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 04:19:25,715 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020408 Performance: 787.088 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 04:19:27,760 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020434 Performance: 787.201 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 04:19:29,842 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.022032 Performance: 787.286 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 04:19:31,894 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020454 Performance: 787.393 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 04:19:32,702 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 129.67 -15655 14211 -29866 -29866 0.67455 0.72445 -0.13704 1.6102e+05 2023-02-12 04:19:34,747 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020248 Performance: 786.902 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-12 04:19:36,792 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020424 Performance: 787.014 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:19:38,837 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020534 Performance: 787.126 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 04:19:40,902 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020282 Performance: 787.222 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:19:42,948 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020402 Performance: 787.332 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 04:19:43,555 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 9700 130.73 -15623 14328 -29951 -29951 0.684 0.73357 -0.1354 1.6262e+05 2023-02-12 04:19:45,733 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020446 Performance: 786.897 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-12 04:19:47,778 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020346 Performance: 787.009 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-12 04:19:49,839 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.021797 Performance: 787.107 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:19:51,888 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020364 Performance: 787.215 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 04:19:53,933 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020458 Performance: 787.324 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 04:19:54,662 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 9800 127.46 -15886 13969 -29855 -29855 0.69116 0.74249 -0.13822 1.6428e+05 2023-02-12 04:19:56,690 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020443 Performance: 786.914 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 04:19:58,737 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020472 Performance: 787.022 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:20:00,825 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020586 Performance: 787.101 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:20:02,870 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020363 Performance: 787.210 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 04:20:04,915 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.020345 Performance: 787.318 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-12 04:20:05,436 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 9900 130.32 -15347 14283 -29631 -29631 0.7 0.75071 -0.14402 1.6607e+05 2023-02-12 04:20:07,606 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020261 Performance: 786.960 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 04:20:09,654 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.021869 Performance: 787.066 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:20:11,735 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020466 Performance: 787.149 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:20:13,781 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020389 Performance: 787.256 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-12 04:20:15,827 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.020438 Performance: 787.363 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 04:20:16,516 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 10000 130.3 -15553 14281 -29833 -29833 0.70549 0.76067 -0.14664 1.6765e+05 2023-02-12 04:20:18,631 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020364 Performance: 786.927 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 04:20:20,698 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020329 Performance: 787.019 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:20:22,746 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020572 Performance: 787.124 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 04:20:24,790 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020331 Performance: 787.232 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:20:26,853 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020323 Performance: 787.326 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 04:20:27,497 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 10100 128.67 -15762 14102 -29864 -29864 0.71292 0.7718 -0.15448 1.6935e+05 2023-02-12 04:20:29,538 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020435 Performance: 786.978 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 04:20:31,604 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020388 Performance: 787.070 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:20:33,648 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020344 Performance: 787.177 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:20:35,694 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020416 Performance: 787.282 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 04:20:37,739 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.020472 Performance: 787.387 ns/day 0.030 hours/ns 45.566 steps/s 2023-02-12 04:20:38,514 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 10200 131.91 -15348 14457 -29805 -29805 0.7209 0.77498 -0.15749 1.7096e+05 2023-02-12 04:20:40,580 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020538 Performance: 786.934 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 04:20:42,628 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020562 Performance: 787.037 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 04:20:44,675 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020466 Performance: 787.141 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-12 04:20:46,719 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020368 Performance: 787.247 ns/day 0.030 hours/ns 45.558 steps/s 2023-02-12 04:20:48,763 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020323 Performance: 787.352 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 04:20:49,456 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 10300 131.29 -15349 14390 -29739 -29739 0.72831 0.77902 -0.15568 1.7262e+05 2023-02-12 04:20:51,521 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020417 Performance: 786.960 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 04:20:53,565 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020470 Performance: 787.066 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:20:55,610 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020341 Performance: 787.170 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:20:57,655 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020532 Performance: 787.273 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 04:20:59,705 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.021999 Performance: 787.374 ns/day 0.030 hours/ns 45.566 steps/s 2023-02-12 04:21:00,303 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 10400 129.35 -15738 14176 -29914 -29914 0.73562 0.78249 -0.15016 1.7427e+05 2023-02-12 04:21:02,344 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020628 Performance: 787.068 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:21:04,389 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020426 Performance: 787.171 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:21:06,433 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020533 Performance: 787.275 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 04:21:08,477 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020444 Performance: 787.378 ns/day 0.030 hours/ns 45.566 steps/s 2023-02-12 04:21:10,543 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020431 Performance: 787.466 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-12 04:21:11,217 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 10500 129.74 -15651 14220 -29871 -29871 0.74168 0.78791 -0.15095 1.7586e+05 2023-02-12 04:21:13,242 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020432 Performance: 787.122 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 04:21:15,287 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020554 Performance: 787.224 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:21:17,331 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.020472 Performance: 787.327 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 04:21:19,373 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020527 Performance: 787.430 ns/day 0.030 hours/ns 45.569 steps/s 2023-02-12 04:21:21,437 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.020293 Performance: 787.519 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-12 04:21:22,106 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 10600 128.97 -15531 14136 -29666 -29666 0.74278 0.79496 -0.15723 1.7751e+05 2023-02-12 04:21:24,140 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020511 Performance: 787.175 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:21:26,184 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020377 Performance: 787.277 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 04:21:28,227 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020308 Performance: 787.379 ns/day 0.030 hours/ns 45.566 steps/s 2023-02-12 04:21:30,293 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020344 Performance: 787.466 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-12 04:21:32,342 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020447 Performance: 787.563 ns/day 0.030 hours/ns 45.577 steps/s 2023-02-12 04:21:32,981 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 10700 127.76 -15895 14003 -29898 -29898 0.74815 0.80363 -0.16207 1.7923e+05 2023-02-12 04:21:35,173 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020460 Performance: 787.137 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-12 04:21:37,218 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020431 Performance: 787.237 ns/day 0.030 hours/ns 45.558 steps/s 2023-02-12 04:21:39,282 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020633 Performance: 787.325 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 04:21:41,346 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.020485 Performance: 787.412 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 04:21:43,393 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.020408 Performance: 787.510 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 04:21:43,887 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 130.48 -15467 14301 -29768 -29768 0.75496 0.81266 -0.16595 1.8099e+05 2023-02-12 04:21:46,240 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020556 Performance: 787.077 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:21:48,285 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020479 Performance: 787.177 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:21:50,349 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020370 Performance: 787.263 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-12 04:21:52,397 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020474 Performance: 787.360 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 04:21:54,445 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020385 Performance: 787.456 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 04:21:54,897 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 10900 128.39 -15815 14072 -29887 -29887 0.7641 0.8203 -0.16572 1.8268e+05 2023-02-12 04:21:57,168 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020421 Performance: 787.110 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:21:59,211 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020339 Performance: 787.209 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 04:22:01,272 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020288 Performance: 787.297 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 04:22:03,316 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020515 Performance: 787.396 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 04:22:05,363 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020270 Performance: 787.492 ns/day 0.030 hours/ns 45.572 steps/s 2023-02-12 04:22:06,042 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 11000 128.16 -15780 14047 -29827 -29827 0.76972 0.82414 -0.16458 1.8432e+05 2023-02-12 04:22:08,070 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020414 Performance: 787.158 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:22:10,134 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.020328 Performance: 787.243 ns/day 0.030 hours/ns 45.558 steps/s 2023-02-12 04:22:12,182 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020713 Performance: 787.338 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 04:22:14,226 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020398 Performance: 787.436 ns/day 0.030 hours/ns 45.569 steps/s 2023-02-12 04:22:16,275 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020391 Performance: 787.530 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:22:16,680 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 11100 131.45 -15438 14407 -29846 -29846 0.7721 0.82603 -0.1673 1.8602e+05 2023-02-12 04:22:18,945 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020438 Performance: 787.223 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:22:21,009 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020566 Performance: 787.308 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-12 04:22:23,076 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020949 Performance: 787.390 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 04:22:25,123 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020556 Performance: 787.484 ns/day 0.030 hours/ns 45.572 steps/s 2023-02-12 04:22:27,170 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020588 Performance: 787.579 ns/day 0.030 hours/ns 45.577 steps/s 2023-02-12 04:22:27,873 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 11200 129.01 -15709 14139 -29848 -29848 0.77801 0.83532 -0.16921 1.876e+05 2023-02-12 04:22:29,923 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020351 Performance: 787.221 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:22:31,970 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020418 Performance: 787.316 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-12 04:22:34,023 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020423 Performance: 787.407 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 04:22:36,066 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020367 Performance: 787.503 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 04:22:38,112 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020545 Performance: 787.597 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-12 04:22:38,722 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 11300 131.39 -15272 14401 -29672 -29672 0.7842 0.84372 -0.1679 1.892e+05 2023-02-12 04:22:40,830 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020556 Performance: 787.265 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-12 04:22:42,876 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020343 Performance: 787.359 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 04:22:44,940 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020443 Performance: 787.442 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 04:22:46,984 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020482 Performance: 787.536 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:22:49,047 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020471 Performance: 787.619 ns/day 0.030 hours/ns 45.580 steps/s 2023-02-12 04:22:49,836 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 11400 130.45 -15372 14297 -29670 -29670 0.79204 0.85005 -0.16929 1.9074e+05 2023-02-12 04:22:51,876 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020337 Performance: 787.220 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:22:53,938 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020437 Performance: 787.304 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-12 04:22:55,981 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020262 Performance: 787.399 ns/day 0.030 hours/ns 45.567 steps/s 2023-02-12 04:22:58,024 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020522 Performance: 787.493 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 04:23:00,105 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020367 Performance: 787.564 ns/day 0.030 hours/ns 45.577 steps/s 2023-02-12 04:23:00,780 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 11500 128.88 -15682 14125 -29807 -29807 0.79839 0.85765 -0.16976 1.9252e+05 2023-02-12 04:23:02,805 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020433 Performance: 787.249 ns/day 0.030 hours/ns 45.558 steps/s 2023-02-12 04:23:04,851 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020316 Performance: 787.341 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 04:23:06,895 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020425 Performance: 787.435 ns/day 0.030 hours/ns 45.569 steps/s 2023-02-12 04:23:08,940 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020523 Performance: 787.528 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:23:11,004 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020401 Performance: 787.608 ns/day 0.030 hours/ns 45.579 steps/s 2023-02-12 04:23:11,707 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 11600 129.64 -15518 14209 -29726 -29726 0.8069 0.86824 -0.17127 1.9413e+05 2023-02-12 04:23:13,744 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020319 Performance: 787.271 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 04:23:15,786 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020293 Performance: 787.365 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 04:23:17,832 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.020615 Performance: 787.457 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 04:23:19,896 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.020633 Performance: 787.537 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:23:21,945 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.020505 Performance: 787.626 ns/day 0.030 hours/ns 45.580 steps/s 2023-02-12 04:23:22,548 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 11700 129.62 -15741 14207 -29948 -29948 0.81378 0.87361 -0.17569 1.958e+05 2023-02-12 04:23:24,632 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020420 Performance: 787.324 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 04:23:26,676 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020463 Performance: 787.416 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 04:23:28,720 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020367 Performance: 787.508 ns/day 0.030 hours/ns 45.573 steps/s 2023-02-12 04:23:30,787 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020386 Performance: 787.586 ns/day 0.030 hours/ns 45.578 steps/s 2023-02-12 04:23:32,832 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020921 Performance: 787.676 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 04:23:33,426 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 11800 130.76 -15324 14331 -29655 -29655 0.81579 0.8803 -0.17843 1.9748e+05 2023-02-12 04:23:35,513 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020519 Performance: 787.381 ns/day 0.030 hours/ns 45.566 steps/s 2023-02-12 04:23:37,558 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.020512 Performance: 787.471 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-12 04:23:39,603 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020380 Performance: 787.562 ns/day 0.030 hours/ns 45.576 steps/s 2023-02-12 04:23:41,670 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020507 Performance: 787.638 ns/day 0.030 hours/ns 45.581 steps/s 2023-02-12 04:23:43,717 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020483 Performance: 787.727 ns/day 0.030 hours/ns 45.586 steps/s 2023-02-12 04:23:44,286 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 11900 130.4 -15511 14292 -29803 -29803 0.81932 0.88264 -0.18153 1.99e+05 2023-02-12 04:23:46,409 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020320 Performance: 787.427 ns/day 0.030 hours/ns 45.569 steps/s 2023-02-12 04:23:48,454 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020420 Performance: 787.516 ns/day 0.030 hours/ns 45.574 steps/s 2023-02-12 04:23:50,524 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020520 Performance: 787.591 ns/day 0.030 hours/ns 45.578 steps/s 2023-02-12 04:23:52,569 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020360 Performance: 787.680 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 04:23:54,614 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020393 Performance: 787.769 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 04:23:55,282 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 12000 129.95 -15508 14242 -29750 -29750 0.82315 0.89188 -0.18774 2.008e+05 2023-02-12 04:23:57,336 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020512 Performance: 787.454 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 04:23:59,399 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020449 Performance: 787.533 ns/day 0.030 hours/ns 45.575 steps/s 2023-02-12 04:24:01,489 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020267 Performance: 787.594 ns/day 0.030 hours/ns 45.578 steps/s 2023-02-12 04:24:03,534 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020388 Performance: 787.683 ns/day 0.030 hours/ns 45.583 steps/s 2023-02-12 04:24:05,581 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020434 Performance: 787.770 ns/day 0.030 hours/ns 45.589 steps/s 2023-02-12 04:24:06,768 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 12100 130.55 -15622 14308 -29930 -29930 0.8309 0.89554 -0.19376 2.0255e+05 2023-02-12 04:24:08,833 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020511 Performance: 787.143 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-12 04:24:10,904 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020551 Performance: 787.216 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:24:12,957 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020440 Performance: 787.301 ns/day 0.030 hours/ns 45.561 steps/s 2023-02-12 04:24:15,006 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020379 Performance: 787.387 ns/day 0.030 hours/ns 45.566 steps/s 2023-02-12 04:24:17,052 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020488 Performance: 787.474 ns/day 0.030 hours/ns 45.571 steps/s 2023-02-12 04:24:17,742 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 12200 129.92 -15704 14239 -29943 -29943 0.83826 0.90215 -0.19513 2.0417e+05 2023-02-12 04:24:19,890 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.021104 Performance: 787.096 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:24:21,935 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020482 Performance: 787.184 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 04:24:23,982 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020524 Performance: 787.271 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 04:24:26,025 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020317 Performance: 787.359 ns/day 0.030 hours/ns 45.565 steps/s 2023-02-12 04:24:28,066 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020602 Performance: 787.449 ns/day 0.030 hours/ns 45.570 steps/s 2023-02-12 04:24:28,822 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 12300 128.16 -15962 14047 -30008 -30008 0.84534 0.91097 -0.19449 2.058e+05 2023-02-12 04:24:30,875 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.021160 Performance: 787.091 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 04:24:32,941 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020484 Performance: 787.167 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:24:34,986 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020368 Performance: 787.254 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-12 04:24:37,031 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.020346 Performance: 787.341 ns/day 0.030 hours/ns 45.564 steps/s 2023-02-12 04:24:39,076 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020493 Performance: 787.427 ns/day 0.030 hours/ns 45.569 steps/s 2023-02-12 04:24:39,813 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 12400 131.83 -15418 14449 -29868 -29868 0.85308 0.91849 -0.19914 2.0755e+05 2023-02-12 04:24:41,841 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020353 Performance: 787.098 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:24:43,886 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020581 Performance: 787.185 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 04:24:45,950 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020454 Performance: 787.260 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-12 04:24:48,017 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.020457 Performance: 787.334 ns/day 0.030 hours/ns 45.563 steps/s 2023-02-12 04:24:50,078 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020388 Performance: 787.410 ns/day 0.030 hours/ns 45.568 steps/s 2023-02-12 04:24:50,940 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 12500 129.54 -15732 14197 -29929 -29929 0.86435 0.92195 -0.20234 2.0912e+05 2023-02-12 04:24:53,033 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020478 Performance: 786.974 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 04:24:55,079 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020327 Performance: 787.060 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-12 04:24:57,122 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020389 Performance: 787.147 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-12 04:24:59,166 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020431 Performance: 787.234 ns/day 0.030 hours/ns 45.558 steps/s 2023-02-12 04:25:01,233 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020476 Performance: 787.307 ns/day 0.030 hours/ns 45.562 steps/s 2023-02-12 04:25:02,185 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 12600 128.68 -15670 14103 -29773 -29773 0.86919 0.93093 -0.20142 2.1083e+05 2023-02-12 04:25:04,215 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020459 Performance: 786.860 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 04:25:06,280 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020348 Performance: 786.933 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 04:25:08,327 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020470 Performance: 787.018 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:25:10,393 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020533 Performance: 787.091 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 04:25:12,492 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020573 Performance: 787.146 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-12 04:25:13,214 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 12700 127.85 -15897 14012 -29909 -29909 0.87702 0.93819 -0.19846 2.1243e+05 2023-02-12 04:25:15,308 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020522 Performance: 786.796 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-12 04:25:17,413 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.020344 Performance: 786.847 ns/day 0.031 hours/ns 45.535 steps/s 2023-02-12 04:25:19,457 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020289 Performance: 786.932 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 04:25:21,520 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020296 Performance: 787.007 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-12 04:25:23,569 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020609 Performance: 787.089 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 04:25:24,281 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 12800 131.57 -15448 14421 -29868 -29868 0.88355 0.94313 -0.20094 2.1408e+05 2023-02-12 04:25:26,321 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020409 Performance: 786.778 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 04:25:28,366 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020358 Performance: 786.862 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 04:25:30,429 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020328 Performance: 786.937 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 04:25:32,478 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020374 Performance: 787.018 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:25:34,523 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020487 Performance: 787.102 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:25:35,254 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 12900 129.64 -15605 14208 -29814 -29814 0.89165 0.95217 -0.20264 2.1591e+05 2023-02-12 04:25:37,347 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020344 Performance: 786.754 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 04:25:39,391 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020313 Performance: 786.838 ns/day 0.031 hours/ns 45.535 steps/s 2023-02-12 04:25:41,459 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020652 Performance: 786.908 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 04:25:43,506 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020530 Performance: 786.991 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 04:25:45,550 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020386 Performance: 787.075 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:25:46,224 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 13000 128.98 -15794 14136 -29931 -29931 0.89895 0.96119 -0.2043 2.1759e+05 2023-02-12 04:25:48,249 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020475 Performance: 786.797 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-12 04:25:50,310 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020337 Performance: 786.872 ns/day 0.031 hours/ns 45.537 steps/s 2023-02-12 04:25:52,359 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020358 Performance: 786.952 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 04:25:54,405 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.021312 Performance: 787.034 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 04:25:56,450 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020411 Performance: 787.117 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 04:25:57,180 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 13100 129.53 -15677 14197 -29874 -29874 0.8994 0.97017 -0.20435 2.1927e+05 2023-02-12 04:25:59,257 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020341 Performance: 786.783 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 04:26:01,323 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020411 Performance: 786.854 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 04:26:03,367 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020550 Performance: 786.936 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 04:26:05,612 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020544 Performance: 786.910 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 04:26:07,657 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020519 Performance: 786.992 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-12 04:26:07,906 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 13200 130.93 -15578 14350 -29928 -29928 0.90058 0.97571 -0.20308 2.2088e+05 2023-02-12 04:26:10,153 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020404 Performance: 786.829 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 04:26:12,221 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020412 Performance: 786.899 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-12 04:26:14,293 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020437 Performance: 786.966 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 04:26:16,341 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020370 Performance: 787.045 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-12 04:26:18,387 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020554 Performance: 787.126 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 04:26:18,934 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 13300 130.18 -15588 14267 -29855 -29855 0.90977 0.98432 -0.20856 2.2252e+05 2023-02-12 04:26:20,990 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020361 Performance: 786.906 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 04:26:23,035 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020405 Performance: 786.988 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 04:26:25,081 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020622 Performance: 787.068 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:26:27,126 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020372 Performance: 787.149 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:26:29,171 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020494 Performance: 787.229 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:26:29,874 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 13400 130.74 -15586 14329 -29915 -29915 0.91927 0.9875 -0.21569 2.2408e+05 2023-02-12 04:26:31,899 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020312 Performance: 786.944 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 04:26:33,942 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020354 Performance: 787.026 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:26:35,986 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020447 Performance: 787.106 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:26:38,030 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020524 Performance: 787.187 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 04:26:40,095 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020417 Performance: 787.256 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-12 04:26:40,785 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 13500 129.23 -15682 14164 -29846 -29846 0.92763 0.99472 -0.21616 2.2578e+05 2023-02-12 04:26:42,829 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020492 Performance: 786.970 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 04:26:44,872 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020298 Performance: 787.051 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-12 04:26:46,916 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020437 Performance: 787.131 ns/day 0.030 hours/ns 45.552 steps/s 2023-02-12 04:26:48,964 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020449 Performance: 787.209 ns/day 0.030 hours/ns 45.556 steps/s 2023-02-12 04:26:51,030 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020496 Performance: 787.277 ns/day 0.030 hours/ns 45.560 steps/s 2023-02-12 04:26:52,167 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 13600 130.65 -15633 14320 -29953 -29953 0.9368 1.0016 -0.21952 2.2746e+05 2023-02-12 04:26:54,195 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020384 Performance: 786.766 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 04:26:56,242 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020334 Performance: 786.845 ns/day 0.031 hours/ns 45.535 steps/s 2023-02-12 04:26:58,301 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020431 Performance: 786.917 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 04:27:00,367 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020494 Performance: 786.985 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 04:27:02,416 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.022006 Performance: 787.062 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:27:03,148 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 13700 125.87 -16143 13795 -29938 -29938 0.93777 1.005 -0.21736 2.2919e+05 2023-02-12 04:27:05,176 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020510 Performance: 786.767 ns/day 0.031 hours/ns 45.530 steps/s 2023-02-12 04:27:07,220 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020323 Performance: 786.846 ns/day 0.031 hours/ns 45.535 steps/s 2023-02-12 04:27:09,265 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.022768 Performance: 786.925 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 04:27:11,334 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.020457 Performance: 786.991 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 04:27:13,382 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020555 Performance: 787.068 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:27:13,977 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 13800 131.45 -15671 14407 -30078 -30078 0.94379 1.0164 -0.21555 2.3082e+05 2023-02-12 04:27:16,140 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020496 Performance: 786.776 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 04:27:18,184 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020552 Performance: 786.855 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 04:27:20,246 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020422 Performance: 786.924 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 04:27:22,295 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020482 Performance: 787.000 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-12 04:27:24,342 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020460 Performance: 787.076 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:27:24,898 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 13900 130.38 -15425 14290 -29716 -29716 0.95055 1.0262 -0.21342 2.3243e+05 2023-02-12 04:27:27,053 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020333 Performance: 786.811 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 04:27:29,099 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020298 Performance: 786.889 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-12 04:27:31,164 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020621 Performance: 786.956 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 04:27:33,212 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.020473 Performance: 787.032 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 04:27:35,257 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020477 Performance: 787.109 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:27:35,688 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 14000 130.15 -15563 14264 -29827 -29827 0.96099 1.0348 -0.21291 2.3409e+05 2023-02-12 04:27:37,985 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020534 Performance: 786.836 ns/day 0.031 hours/ns 45.534 steps/s 2023-02-12 04:27:40,057 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020413 Performance: 786.900 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-12 04:27:42,102 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020435 Performance: 786.976 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 04:27:44,150 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020454 Performance: 787.052 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-12 04:27:46,198 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020584 Performance: 787.127 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 04:27:46,825 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 14100 129.56 -15590 14200 -29790 -29790 0.97021 1.0402 -0.2119 2.3579e+05 2023-02-12 04:27:48,854 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020415 Performance: 786.893 ns/day 0.030 hours/ns 45.538 steps/s 2023-02-12 04:27:50,916 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020448 Performance: 786.961 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 04:27:52,979 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020416 Performance: 787.028 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 04:27:55,025 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020371 Performance: 787.104 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:27:57,087 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020353 Performance: 787.171 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:27:57,753 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 14200 131.52 -15357 14415 -29772 -29772 0.97213 1.0522 -0.21222 2.3738e+05 2023-02-12 04:27:59,796 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.022037 Performance: 786.912 ns/day 0.030 hours/ns 45.539 steps/s 2023-02-12 04:28:01,865 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020394 Performance: 786.976 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 04:28:03,913 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020386 Performance: 787.050 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-12 04:28:05,976 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020442 Performance: 787.117 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 04:28:08,039 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020526 Performance: 787.183 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 04:28:08,653 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 14300 129.82 -15761 14228 -29989 -29989 0.97958 1.0552 -0.211 2.3904e+05 2023-02-12 04:28:10,749 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020294 Performance: 786.925 ns/day 0.030 hours/ns 45.540 steps/s 2023-02-12 04:28:12,795 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020238 Performance: 787.000 ns/day 0.030 hours/ns 45.544 steps/s 2023-02-12 04:28:14,841 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020492 Performance: 787.075 ns/day 0.030 hours/ns 45.548 steps/s 2023-02-12 04:28:16,885 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020392 Performance: 787.151 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:28:18,929 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.020481 Performance: 787.226 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:28:19,628 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 14400 131.46 -15342 14408 -29750 -29750 0.99202 1.0689 -0.21597 2.4071e+05 2023-02-12 04:28:21,696 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020288 Performance: 786.942 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 04:28:23,741 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020317 Performance: 787.017 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:28:25,788 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020562 Performance: 787.090 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 04:28:27,834 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020428 Performance: 787.164 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:28:29,913 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020391 Performance: 787.222 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:28:30,468 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 14500 130.52 -15545 14305 -29850 -29850 1.0019 1.0766 -0.21883 2.4242e+05 2023-02-12 04:28:32,661 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020308 Performance: 786.949 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 04:28:34,707 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020357 Performance: 787.022 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:28:36,753 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020301 Performance: 787.096 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:28:38,798 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020413 Performance: 787.170 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:28:40,861 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020469 Performance: 787.235 ns/day 0.030 hours/ns 45.558 steps/s 2023-02-12 04:28:41,519 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 14600 129.14 -15670 14153 -29823 -29823 1.0108 1.0865 -0.22211 2.4411e+05 2023-02-12 04:28:43,604 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020465 Performance: 786.966 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 04:28:45,650 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020538 Performance: 787.039 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 04:28:47,713 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020533 Performance: 787.104 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:28:49,767 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.022082 Performance: 787.174 ns/day 0.030 hours/ns 45.554 steps/s 2023-02-12 04:28:51,822 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020396 Performance: 787.242 ns/day 0.030 hours/ns 45.558 steps/s 2023-02-12 04:28:52,509 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 14700 130.51 -15499 14304 -29803 -29803 1.0222 1.0909 -0.22243 2.4573e+05 2023-02-12 04:28:54,552 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020345 Performance: 786.981 ns/day 0.030 hours/ns 45.543 steps/s 2023-02-12 04:28:56,595 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.020411 Performance: 787.056 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-12 04:28:58,658 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020390 Performance: 787.120 ns/day 0.030 hours/ns 45.551 steps/s 2023-02-12 04:29:00,721 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020427 Performance: 787.184 ns/day 0.030 hours/ns 45.555 steps/s 2023-02-12 04:29:02,769 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.020373 Performance: 787.256 ns/day 0.030 hours/ns 45.559 steps/s 2023-02-12 04:29:03,440 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 14800 131.42 -15383 14404 -29787 -29787 1.0299 1.1004 -0.22455 2.4745e+05 2023-02-12 04:29:05,548 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020438 Performance: 786.973 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 04:29:07,592 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020515 Performance: 787.046 ns/day 0.030 hours/ns 45.547 steps/s 2023-02-12 04:29:09,681 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.022087 Performance: 787.098 ns/day 0.030 hours/ns 45.550 steps/s 2023-02-12 04:29:11,759 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.020396 Performance: 787.154 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:29:13,805 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020468 Performance: 787.226 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:29:14,477 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 14900 131.46 -15301 14409 -29710 -29710 1.0367 1.1062 -0.22438 2.4912e+05 2023-02-12 04:29:16,555 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020342 Performance: 786.960 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 04:29:18,600 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020356 Performance: 787.032 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 04:29:20,690 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020430 Performance: 787.082 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 04:29:22,738 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020480 Performance: 787.153 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:29:24,785 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020462 Performance: 787.224 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:29:25,457 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 15000 128.94 -15691 14132 -29823 -29823 1.0425 1.1127 -0.22777 2.5058e+05 2023-02-12 04:29:27,519 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020454 Performance: 786.967 ns/day 0.030 hours/ns 45.542 steps/s 2023-02-12 04:29:29,564 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020372 Performance: 787.038 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 04:29:31,650 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.020328 Performance: 787.090 ns/day 0.030 hours/ns 45.549 steps/s 2023-02-12 04:29:33,696 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020482 Performance: 787.162 ns/day 0.030 hours/ns 45.553 steps/s 2023-02-12 04:29:35,740 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.020496 Performance: 787.233 ns/day 0.030 hours/ns 45.557 steps/s 2023-02-12 04:29:36,886 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 15100 131.67 -15357 14432 -29789 -29789 1.0517 1.1152 -0.233 2.5233e+05 2023-02-12 04:29:38,956 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.020527 Performance: 786.749 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 04:29:41,026 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020464 Performance: 786.809 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 04:29:43,070 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020390 Performance: 786.881 ns/day 0.031 hours/ns 45.537 steps/s 2023-02-12 04:29:45,116 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020444 Performance: 786.952 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 04:29:47,165 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020315 Performance: 787.021 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:29:47,768 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 15200 132.08 -15396 14476 -29872 -29872 1.0556 1.1257 -0.23632 2.5398e+05 2023-02-12 04:29:49,977 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020463 Performance: 786.731 ns/day 0.031 hours/ns 45.528 steps/s 2023-02-12 04:29:52,026 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020496 Performance: 786.800 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-12 04:29:54,072 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020588 Performance: 786.871 ns/day 0.031 hours/ns 45.537 steps/s 2023-02-12 04:29:56,118 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020482 Performance: 786.941 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 04:29:58,162 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020370 Performance: 787.012 ns/day 0.030 hours/ns 45.545 steps/s 2023-02-12 04:29:58,815 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 15300 130.25 -15500 14276 -29775 -29775 1.059 1.1328 -0.23639 2.5559e+05 2023-02-12 04:30:00,939 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020294 Performance: 786.741 ns/day 0.031 hours/ns 45.529 steps/s 2023-02-12 04:30:02,981 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.020375 Performance: 786.813 ns/day 0.031 hours/ns 45.533 steps/s 2023-02-12 04:30:05,023 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020433 Performance: 786.884 ns/day 0.031 hours/ns 45.537 steps/s 2023-02-12 04:30:07,064 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020422 Performance: 786.957 ns/day 0.030 hours/ns 45.541 steps/s 2023-02-12 04:30:09,102 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020355 Performance: 787.030 ns/day 0.030 hours/ns 45.546 steps/s 2023-02-12 04:30:09,754 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 15400 129.75 -15567 14221 -29788 -29788 1.0739 1.1486 -0.23853 2.573e+05 2023-02-12 04:30:11,792 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020422 Performance: 786.800 ns/day 0.031 hours/ns 45.532 steps/s 2023-02-12 04:30:13,838 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020430 Performance: 786.870 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 04:30:16,048 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.023779 Performance: 786.864 ns/day 0.031 hours/ns 45.536 steps/s 2023-02-12 04:30:18,420 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.023773 Performance: 786.782 ns/day 0.031 hours/ns 45.531 steps/s 2023-02-12 04:30:20,788 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.023814 Performance: 786.703 ns/day 0.031 hours/ns 45.527 steps/s 2023-02-12 04:30:21,353 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 15500 130.46 -15589 14299 -29888 -29888 1.0788 1.1521 -0.23777 2.5884e+05 2023-02-12 04:30:23,832 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.023631 Performance: 786.312 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:30:25,994 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020422 Performance: 786.328 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:30:28,034 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020390 Performance: 786.401 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 04:30:30,092 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020318 Performance: 786.465 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 04:30:32,133 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020463 Performance: 786.536 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 04:30:32,834 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 15600 129.56 -15461 14200 -29660 -29660 1.0893 1.1624 -0.24329 2.6054e+05 2023-02-12 04:30:34,869 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020431 Performance: 786.289 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:30:36,911 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020357 Performance: 786.361 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:30:38,954 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020318 Performance: 786.431 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 04:30:41,024 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020405 Performance: 786.489 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 04:30:43,069 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020344 Performance: 786.559 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 04:30:43,727 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 15700 127.85 -15655 14012 -29667 -29667 1.0985 1.1664 -0.24535 2.6205e+05 2023-02-12 04:30:45,750 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020393 Performance: 786.338 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 04:30:47,791 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020526 Performance: 786.409 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 04:30:49,853 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.022131 Performance: 786.471 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 04:30:51,898 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020430 Performance: 786.540 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 04:30:53,942 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020435 Performance: 786.609 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 04:30:54,402 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 15800 128.32 -15810 14064 -29874 -29874 1.1087 1.1718 -0.24603 2.6358e+05 2023-02-12 04:30:56,737 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.020414 Performance: 786.338 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 04:30:58,780 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020239 Performance: 786.408 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 04:31:00,852 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020529 Performance: 786.465 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 04:31:02,904 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020613 Performance: 786.530 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 04:31:04,958 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020304 Performance: 786.595 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 04:31:05,495 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 15900 128.2 -15812 14051 -29863 -29863 1.1163 1.1761 -0.24741 2.6516e+05 2023-02-12 04:31:07,688 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020454 Performance: 786.355 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:31:09,746 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.022154 Performance: 786.418 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 04:31:11,803 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020328 Performance: 786.481 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 04:31:13,848 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020405 Performance: 786.549 ns/day 0.031 hours/ns 45.518 steps/s 2023-02-12 04:31:15,891 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020434 Performance: 786.617 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 04:31:16,496 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 16000 130.22 -15604 14272 -29876 -29876 1.1285 1.1824 -0.24847 2.6685e+05 2023-02-12 04:31:18,647 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020512 Performance: 786.368 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:31:20,714 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.020355 Performance: 786.426 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 04:31:22,759 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020432 Performance: 786.494 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 04:31:24,806 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020367 Performance: 786.561 ns/day 0.031 hours/ns 45.519 steps/s 2023-02-12 04:31:26,850 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020501 Performance: 786.628 ns/day 0.031 hours/ns 45.522 steps/s 2023-02-12 04:31:27,530 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 16100 130.1 -15658 14259 -29917 -29917 1.1371 1.1874 -0.25331 2.6859e+05 2023-02-12 04:31:29,557 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020375 Performance: 786.402 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 04:31:31,625 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.020515 Performance: 786.459 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 04:31:33,673 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020490 Performance: 786.525 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 04:31:35,720 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020303 Performance: 786.592 ns/day 0.031 hours/ns 45.520 steps/s 2023-02-12 04:31:37,765 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020420 Performance: 786.659 ns/day 0.031 hours/ns 45.524 steps/s 2023-02-12 04:31:38,426 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 16200 129.63 -15498 14208 -29706 -29706 1.1418 1.1941 -0.25413 2.702e+05 2023-02-12 04:31:40,525 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020389 Performance: 786.410 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 04:31:42,573 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020423 Performance: 786.476 ns/day 0.031 hours/ns 45.514 steps/s 2023-02-12 04:31:44,795 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020369 Performance: 786.465 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 04:31:46,840 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020415 Performance: 786.532 ns/day 0.031 hours/ns 45.517 steps/s 2023-02-12 04:31:48,886 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020421 Performance: 786.598 ns/day 0.031 hours/ns 45.521 steps/s 2023-02-12 04:31:50,210 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 16300 129.34 -15632 14176 -29808 -29808 1.1549 1.1972 -0.26087 2.7182e+05 2023-02-12 04:31:52,279 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020413 Performance: 786.074 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 04:31:54,388 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020319 Performance: 786.113 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 04:31:56,434 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020381 Performance: 786.180 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 04:31:58,498 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020496 Performance: 786.238 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:32:00,567 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020391 Performance: 786.294 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:32:00,968 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 16400 131.39 -15506 14401 -29907 -29907 1.1605 1.2064 -0.26464 2.7358e+05 2023-02-12 04:32:03,256 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020323 Performance: 786.080 ns/day 0.031 hours/ns 45.491 steps/s 2023-02-12 04:32:05,301 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020509 Performance: 786.147 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 04:32:07,349 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020398 Performance: 786.212 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:32:09,394 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020313 Performance: 786.279 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 04:32:11,465 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.020506 Performance: 786.333 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:32:11,911 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 16500 128.39 -15525 14072 -29597 -29597 1.1754 1.2115 -0.26234 2.7529e+05 2023-02-12 04:32:14,165 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020207 Performance: 786.116 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 04:32:16,210 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020331 Performance: 786.182 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 04:32:18,257 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020465 Performance: 786.247 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:32:20,324 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020419 Performance: 786.304 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:32:22,370 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020528 Performance: 786.369 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:32:23,069 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 16600 128.95 -15792 14133 -29925 -29925 1.1821 1.2162 -0.268 2.7692e+05 2023-02-12 04:32:25,093 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020380 Performance: 786.143 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 04:32:27,136 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020440 Performance: 786.209 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:32:29,179 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020555 Performance: 786.276 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 04:32:31,247 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020381 Performance: 786.332 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:32:33,291 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020479 Performance: 786.397 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 04:32:34,193 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 16700 127.93 -15826 14022 -29847 -29847 1.1882 1.225 -0.26927 2.7856e+05 2023-02-12 04:32:36,269 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020685 Performance: 786.063 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 04:32:38,331 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020454 Performance: 786.121 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 04:32:40,416 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020478 Performance: 786.170 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-12 04:32:42,459 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020501 Performance: 786.236 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:32:44,517 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020287 Performance: 786.296 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:32:45,047 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 16800 130.13 -15539 14262 -29801 -29801 1.1945 1.2285 -0.26845 2.8023e+05 2023-02-12 04:32:47,369 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020568 Performance: 786.017 ns/day 0.031 hours/ns 45.487 steps/s 2023-02-12 04:32:49,428 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020428 Performance: 786.076 ns/day 0.031 hours/ns 45.491 steps/s 2023-02-12 04:32:51,512 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020503 Performance: 786.125 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 04:32:53,572 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020517 Performance: 786.183 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 04:32:55,617 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020566 Performance: 786.248 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:32:56,204 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 16900 128.52 -15550 14085 -29635 -29635 1.2057 1.2352 -0.26866 2.8186e+05 2023-02-12 04:32:58,289 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020414 Performance: 786.048 ns/day 0.031 hours/ns 45.489 steps/s 2023-02-12 04:33:00,372 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020363 Performance: 786.097 ns/day 0.031 hours/ns 45.492 steps/s 2023-02-12 04:33:02,417 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020479 Performance: 786.161 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 04:33:04,476 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020519 Performance: 786.219 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 04:33:06,518 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.020327 Performance: 786.285 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:33:07,219 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 17000 129.18 -15710 14158 -29868 -29868 1.2146 1.2452 -0.26949 2.8345e+05 2023-02-12 04:33:09,262 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020569 Performance: 786.056 ns/day 0.031 hours/ns 45.489 steps/s 2023-02-12 04:33:11,338 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020566 Performance: 786.107 ns/day 0.031 hours/ns 45.492 steps/s 2023-02-12 04:33:13,402 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020400 Performance: 786.163 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-12 04:33:15,446 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020436 Performance: 786.228 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 04:33:17,492 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020470 Performance: 786.291 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:33:18,178 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 17100 128.37 -15850 14069 -29919 -29919 1.2184 1.2564 -0.27528 2.8507e+05 2023-02-12 04:33:20,235 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020492 Performance: 786.063 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 04:33:22,288 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020317 Performance: 786.124 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 04:33:24,354 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020529 Performance: 786.179 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-12 04:33:26,400 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020384 Performance: 786.242 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:33:28,445 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020608 Performance: 786.306 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:33:29,144 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 17200 129.94 -15578 14242 -29820 -29820 1.2231 1.2625 -0.27636 2.8671e+05 2023-02-12 04:33:31,204 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020363 Performance: 786.072 ns/day 0.031 hours/ns 45.490 steps/s 2023-02-12 04:33:33,250 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020404 Performance: 786.136 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 04:33:35,296 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020252 Performance: 786.199 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:33:37,341 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020440 Performance: 786.262 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 04:33:39,401 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020385 Performance: 786.319 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:33:40,063 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 17300 130.42 -15593 14294 -29888 -29888 1.2256 1.2698 -0.27974 2.8829e+05 2023-02-12 04:33:42,092 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020518 Performance: 786.115 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 04:33:44,141 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020373 Performance: 786.177 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-12 04:33:46,187 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020448 Performance: 786.239 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:33:48,236 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020404 Performance: 786.301 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:33:50,299 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020471 Performance: 786.356 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:33:50,974 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 17400 128.89 -15651 14127 -29778 -29778 1.2353 1.2764 -0.28219 2.9005e+05 2023-02-12 04:33:53,002 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020400 Performance: 786.149 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 04:33:55,049 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020369 Performance: 786.210 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:33:57,097 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020527 Performance: 786.272 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 04:33:59,144 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020463 Performance: 786.333 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:34:01,211 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.020560 Performance: 786.387 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 04:34:01,880 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 17500 129.54 -15651 14198 -29849 -29849 1.2436 1.2831 -0.27862 2.9171e+05 2023-02-12 04:34:03,903 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020330 Performance: 786.185 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 04:34:05,947 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020364 Performance: 786.248 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:34:07,991 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020427 Performance: 786.311 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:34:10,079 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020353 Performance: 786.355 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:34:12,125 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020495 Performance: 786.417 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 04:34:12,703 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 17600 128.92 -15736 14130 -29866 -29866 1.2494 1.2911 -0.28285 2.9329e+05 2023-02-12 04:34:14,847 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020295 Performance: 786.203 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:34:16,896 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020452 Performance: 786.264 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 04:34:18,943 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020409 Performance: 786.325 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:34:21,015 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020365 Performance: 786.376 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 04:34:23,065 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020490 Performance: 786.435 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 04:34:23,548 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 17700 128.99 -15649 14137 -29787 -29787 1.2553 1.2994 -0.28375 2.9489e+05 2023-02-12 04:34:25,751 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020393 Performance: 786.238 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:34:27,800 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020548 Performance: 786.298 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:34:29,865 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.021942 Performance: 786.351 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 04:34:31,914 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020533 Performance: 786.411 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 04:34:33,963 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020390 Performance: 786.471 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 04:34:34,620 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 17800 130.66 -15536 14320 -29856 -29856 1.2598 1.307 -0.28789 2.9657e+05 2023-02-12 04:34:36,684 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020318 Performance: 786.260 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 04:34:38,728 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020384 Performance: 786.322 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:34:40,792 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.020331 Performance: 786.376 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 04:34:42,840 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020392 Performance: 786.435 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 04:34:44,885 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020385 Performance: 786.496 ns/day 0.031 hours/ns 45.515 steps/s 2023-02-12 04:34:45,731 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 17900 131.1 -15414 14369 -29783 -29783 1.2645 1.3152 -0.28835 2.9818e+05 2023-02-12 04:34:47,863 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020227 Performance: 786.185 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 04:34:49,926 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020313 Performance: 786.239 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:34:51,970 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020668 Performance: 786.299 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:34:54,017 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020331 Performance: 786.360 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:34:56,064 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020335 Performance: 786.419 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 04:34:56,645 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 18000 131.61 -15263 14424 -29687 -29687 1.2686 1.3241 -0.29175 2.9995e+05 2023-02-12 04:34:58,768 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020529 Performance: 786.218 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 04:35:00,835 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020488 Performance: 786.270 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 04:35:02,882 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020388 Performance: 786.330 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:35:04,928 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020532 Performance: 786.390 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 04:35:06,973 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020379 Performance: 786.450 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 04:35:07,658 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 18100 131.35 -15381 14396 -29777 -29777 1.2726 1.333 -0.29537 3.0167e+05 2023-02-12 04:35:09,713 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.021978 Performance: 786.236 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:35:11,769 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.020321 Performance: 786.292 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:35:13,849 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020291 Performance: 786.338 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 04:35:15,893 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020542 Performance: 786.398 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 04:35:17,939 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020461 Performance: 786.458 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 04:35:18,397 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 18200 129.66 -15670 14210 -29881 -29881 1.2811 1.3373 -0.29773 3.0332e+05 2023-02-12 04:35:20,688 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020422 Performance: 786.241 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:35:22,732 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020584 Performance: 786.301 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:35:24,795 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020398 Performance: 786.354 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:35:26,841 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020548 Performance: 786.414 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 04:35:28,887 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020480 Performance: 786.473 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 04:35:29,538 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 18300 130.03 -15737 14251 -29988 -29988 1.2901 1.3404 -0.29958 3.0505e+05 2023-02-12 04:35:31,687 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.020512 Performance: 786.237 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:35:33,732 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020425 Performance: 786.297 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:35:35,811 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020388 Performance: 786.343 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 04:35:37,855 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020312 Performance: 786.403 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 04:35:39,915 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020477 Performance: 786.456 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 04:35:40,676 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 18400 130.86 -15310 14343 -29653 -29653 1.2949 1.3497 -0.30137 3.0675e+05 2023-02-12 04:35:42,702 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020490 Performance: 786.227 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 04:35:44,747 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020345 Performance: 786.287 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:35:46,807 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020380 Performance: 786.340 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 04:35:48,870 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020448 Performance: 786.392 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 04:35:50,936 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020531 Performance: 786.443 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 04:35:51,658 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 18500 126.91 -15975 13910 -29885 -29885 1.3023 1.3615 -0.30167 3.0846e+05 2023-02-12 04:35:53,746 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020314 Performance: 786.206 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:35:55,791 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.020527 Performance: 786.265 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 04:35:57,855 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020519 Performance: 786.317 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:35:59,922 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020453 Performance: 786.367 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:36:01,970 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020764 Performance: 786.424 ns/day 0.031 hours/ns 45.511 steps/s 2023-02-12 04:36:02,766 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 18600 131.08 -15580 14367 -29947 -29947 1.3123 1.37 -0.3015 3.1001e+05 2023-02-12 04:36:04,877 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020402 Performance: 786.152 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 04:36:06,920 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020351 Performance: 786.211 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:36:08,967 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020447 Performance: 786.269 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 04:36:11,045 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020475 Performance: 786.315 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:36:13,091 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020649 Performance: 786.373 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 04:36:13,735 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 18700 130.96 -15360 14353 -29713 -29713 1.3186 1.3797 -0.30345 3.1172e+05 2023-02-12 04:36:15,874 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020498 Performance: 786.149 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 04:36:17,920 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020487 Performance: 786.207 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:36:19,983 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020517 Performance: 786.259 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 04:36:22,051 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.020304 Performance: 786.308 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:36:24,182 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020231 Performance: 786.333 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:36:24,682 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 18800 131.07 -15329 14366 -29695 -29695 1.3274 1.3851 -0.306 3.1332e+05 2023-02-12 04:36:26,991 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020366 Performance: 786.101 ns/day 0.031 hours/ns 45.492 steps/s 2023-02-12 04:36:29,036 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020228 Performance: 786.159 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 04:36:31,097 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020572 Performance: 786.211 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:36:33,143 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020410 Performance: 786.269 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 04:36:35,188 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020343 Performance: 786.326 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:36:35,956 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 18900 130.04 -15634 14252 -29886 -29886 1.3361 1.3876 -0.31032 3.1496e+05 2023-02-12 04:36:37,990 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020513 Performance: 786.098 ns/day 0.031 hours/ns 45.492 steps/s 2023-02-12 04:36:40,058 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020323 Performance: 786.147 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 04:36:42,108 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020592 Performance: 786.203 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:36:44,154 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020355 Performance: 786.260 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 04:36:46,202 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020316 Performance: 786.317 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:36:46,971 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 19000 129.48 -15681 14191 -29872 -29872 1.3398 1.3936 -0.31497 3.1666e+05 2023-02-12 04:36:48,998 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020260 Performance: 786.091 ns/day 0.031 hours/ns 45.491 steps/s 2023-02-12 04:36:51,065 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020566 Performance: 786.141 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 04:36:53,112 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.020353 Performance: 786.198 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:36:55,157 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020500 Performance: 786.255 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 04:36:57,203 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020396 Performance: 786.312 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:36:57,898 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 19100 129.39 -15556 14182 -29738 -29738 1.3519 1.4025 -0.31651 3.1844e+05 2023-02-12 04:36:59,951 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020517 Performance: 786.106 ns/day 0.031 hours/ns 45.492 steps/s 2023-02-12 04:37:01,999 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020448 Performance: 786.162 ns/day 0.031 hours/ns 45.495 steps/s 2023-02-12 04:37:04,048 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020541 Performance: 786.217 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 04:37:06,098 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020452 Performance: 786.273 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 04:37:08,143 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020192 Performance: 786.330 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:37:08,564 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 19200 129.84 -15566 14230 -29796 -29796 1.3601 1.4159 -0.31907 3.2013e+05 2023-02-12 04:37:10,870 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020199 Performance: 786.133 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 04:37:12,917 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020453 Performance: 786.189 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 04:37:14,963 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020481 Performance: 786.245 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:37:17,007 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020357 Performance: 786.302 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:37:19,056 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020473 Performance: 786.357 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:37:19,661 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 19300 130.09 -15518 14258 -29776 -29776 1.3638 1.423 -0.31977 3.218e+05 2023-02-12 04:37:21,776 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020377 Performance: 786.164 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-12 04:37:23,823 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020390 Performance: 786.220 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 04:37:25,891 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.022892 Performance: 786.268 ns/day 0.031 hours/ns 45.502 steps/s 2023-02-12 04:37:27,934 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020384 Performance: 786.325 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:37:29,996 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020387 Performance: 786.375 ns/day 0.031 hours/ns 45.508 steps/s 2023-02-12 04:37:30,559 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 19400 127.82 -15931 14009 -29940 -29940 1.3757 1.4295 -0.32516 3.2344e+05 2023-02-12 04:37:32,720 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.020521 Performance: 786.181 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 04:37:34,764 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020366 Performance: 786.237 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:37:36,829 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020515 Performance: 786.286 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:37:38,874 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020455 Performance: 786.342 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 04:37:40,940 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020464 Performance: 786.390 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 04:37:41,503 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 19500 128.81 -15814 14118 -29932 -29932 1.3834 1.4362 -0.32754 3.2498e+05 2023-02-12 04:37:43,710 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020423 Performance: 786.181 ns/day 0.031 hours/ns 45.497 steps/s 2023-02-12 04:37:45,754 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020630 Performance: 786.237 ns/day 0.031 hours/ns 45.500 steps/s 2023-02-12 04:37:47,816 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020498 Performance: 786.287 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:37:49,882 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.020772 Performance: 786.335 ns/day 0.031 hours/ns 45.505 steps/s 2023-02-12 04:37:51,931 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020587 Performance: 786.389 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 04:37:52,450 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 19600 130.05 -15553 14253 -29806 -29806 1.3855 1.4438 -0.3276 3.2672e+05 2023-02-12 04:37:54,641 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.021294 Performance: 786.202 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:37:56,692 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020383 Performance: 786.256 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 04:37:58,738 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020496 Performance: 786.311 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:38:00,807 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020289 Performance: 786.358 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:38:02,863 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020438 Performance: 786.409 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 04:38:03,528 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 19700 129.8 -15535 14226 -29762 -29762 1.3904 1.4517 -0.32903 3.2833e+05 2023-02-12 04:38:05,556 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020377 Performance: 786.229 ns/day 0.031 hours/ns 45.499 steps/s 2023-02-12 04:38:07,601 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.020356 Performance: 786.285 ns/day 0.031 hours/ns 45.503 steps/s 2023-02-12 04:38:09,647 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.021962 Performance: 786.340 ns/day 0.031 hours/ns 45.506 steps/s 2023-02-12 04:38:11,708 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.020494 Performance: 786.389 ns/day 0.031 hours/ns 45.509 steps/s 2023-02-12 04:38:13,754 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.020428 Performance: 786.443 ns/day 0.031 hours/ns 45.512 steps/s 2023-02-12 04:38:14,428 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 19800 129.22 -15929 14163 -30092 -30092 1.4001 1.4594 -0.32985 3.3001e+05 2023-02-12 04:38:16,456 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.020481 Performance: 786.261 ns/day 0.031 hours/ns 45.501 steps/s 2023-02-12 04:38:18,504 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.020456 Performance: 786.316 ns/day 0.031 hours/ns 45.504 steps/s 2023-02-12 04:38:20,572 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.020315 Performance: 786.362 ns/day 0.031 hours/ns 45.507 steps/s 2023-02-12 04:38:22,620 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020544 Performance: 786.416 ns/day 0.031 hours/ns 45.510 steps/s 2023-02-12 04:38:24,666 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020507 Performance: 786.470 ns/day 0.031 hours/ns 45.513 steps/s 2023-02-12 04:38:25,340 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 19900 130.06 -15685 14255 -29940 -29940 1.4078 1.4672 -0.33202 3.3169e+05 2023-02-12 04:38:27,586 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.022673 Performance: 786.211 ns/day 0.031 hours/ns 45.498 steps/s 2023-02-12 04:38:29,902 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.022783 Performance: 786.168 ns/day 0.031 hours/ns 45.496 steps/s 2023-02-12 04:38:32,168 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.022538 Performance: 786.144 ns/day 0.031 hours/ns 45.494 steps/s 2023-02-12 04:38:34,433 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.022630 Performance: 786.120 ns/day 0.031 hours/ns 45.493 steps/s 2023-02-12 04:38:36,695 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.022509 Performance: 786.097 ns/day 0.031 hours/ns 45.492 steps/s 2023-02-12 04:38:37,430 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 20000 130.02 -15636 14251 -29886 -29886 1.4133 1.4703 -0.33303 3.3336e+05 2023-02-12 04:38:37,430 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:36:42.015126 Setup time: 00:00:03.056273 MD loop time: 00:36:38.958853