2023-02-12 01:06:31,771 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 01:06:31,773 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.41/T=170/config.tomli as .toml 2023-02-12 01:06:31,773 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.41/T=170/config.tomli as .toml file 2023-02-12 01:06:31,774 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/554457/out_tempseries_test/a=6.41/T=170/config.tomli -------------------------------------------------- n_steps: 100000 time_step: 0.2 mesh_size: [200, 200, 200] sigma: 0 kappa: 1000000 box_size: [8.333, 8.333, 8.333] n_print: 500 tau: 0.01 start_temperature: 170 target_temperature: 170 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/users/samiransen23/554457/out_tempseries_test/a=6.41/T=170/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/samiransen23/554457/hymd/__main__.py out_tempseries_test/a=6.41/T=170/config.tomli out_tempseries_test/a=6.41/T=170/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.41/T=170 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-12 01:06:31,901 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-12 01:06:31,918 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 18632.210698373998, actual kinetic energy generated: 18632.21161089134 2023-02-12 01:06:32,250 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-12 01:06:33,607 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 170 -20270 18632 -38902 -38902 0.00017144 0.0011239 -0.00051431 -0.00017144 2023-02-12 01:06:33,608 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-12 01:06:35,709 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020443 Performance: 830.645 ns/day 0.029 hours/ns 48.070 steps/s 2023-02-12 01:06:37,750 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.020435 Performance: 838.525 ns/day 0.029 hours/ns 48.526 steps/s 2023-02-12 01:06:39,808 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020250 Performance: 838.829 ns/day 0.029 hours/ns 48.543 steps/s 2023-02-12 01:06:41,842 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020324 Performance: 841.539 ns/day 0.029 hours/ns 48.700 steps/s 2023-02-12 01:06:43,901 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.022446 Performance: 841.033 ns/day 0.029 hours/ns 48.671 steps/s 2023-02-12 01:06:44,538 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 100 168.58 -7770.9 18476 -26247 -26247 0.00038097 0.0080862 0.0016382 3476.8 2023-02-12 01:06:46,582 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020253 Performance: 800.449 ns/day 0.030 hours/ns 46.322 steps/s 2023-02-12 01:06:48,615 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.020337 Performance: 807.134 ns/day 0.030 hours/ns 46.709 steps/s 2023-02-12 01:06:50,650 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020259 Performance: 812.154 ns/day 0.030 hours/ns 47.000 steps/s 2023-02-12 01:06:52,735 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.021141 Performance: 813.972 ns/day 0.029 hours/ns 47.105 steps/s 2023-02-12 01:06:54,787 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020403 Performance: 816.719 ns/day 0.029 hours/ns 47.264 steps/s 2023-02-12 01:06:55,328 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 200 169.03 -7633.4 18526 -26159 -26159 0.012001 0.012077 0.0016477 6472.7 2023-02-12 01:06:57,460 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020223 Performance: 797.638 ns/day 0.030 hours/ns 46.160 steps/s 2023-02-12 01:06:59,489 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020247 Performance: 801.874 ns/day 0.030 hours/ns 46.405 steps/s 2023-02-12 01:07:01,519 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020215 Performance: 805.442 ns/day 0.030 hours/ns 46.611 steps/s 2023-02-12 01:07:03,570 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020352 Performance: 807.999 ns/day 0.030 hours/ns 46.759 steps/s 2023-02-12 01:07:05,602 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020222 Performance: 810.680 ns/day 0.030 hours/ns 46.914 steps/s 2023-02-12 01:07:06,092 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 300 172.76 -7040.5 18935 -25975 -25975 0.020915 0.022592 -0.0070861 9740.8 2023-02-12 01:07:08,356 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020344 Performance: 796.163 ns/day 0.030 hours/ns 46.074 steps/s 2023-02-12 01:07:10,387 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020208 Performance: 799.167 ns/day 0.030 hours/ns 46.248 steps/s 2023-02-12 01:07:12,441 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020297 Performance: 801.395 ns/day 0.030 hours/ns 46.377 steps/s 2023-02-12 01:07:14,472 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020201 Performance: 803.868 ns/day 0.030 hours/ns 46.520 steps/s 2023-02-12 01:07:16,523 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.020473 Performance: 805.708 ns/day 0.030 hours/ns 46.627 steps/s 2023-02-12 01:07:17,179 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 400 168.5 -7663.3 18468 -26132 -26132 0.028383 0.028116 -0.0037907 12881 2023-02-12 01:07:19,284 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020381 Performance: 794.833 ns/day 0.030 hours/ns 45.997 steps/s 2023-02-12 01:07:21,316 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020475 Performance: 797.207 ns/day 0.030 hours/ns 46.135 steps/s 2023-02-12 01:07:23,373 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020386 Performance: 798.980 ns/day 0.030 hours/ns 46.237 steps/s 2023-02-12 01:07:25,408 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020411 Performance: 800.937 ns/day 0.030 hours/ns 46.351 steps/s 2023-02-12 01:07:27,444 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020452 Performance: 802.748 ns/day 0.030 hours/ns 46.455 steps/s 2023-02-12 01:07:28,105 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 500 170.13 -7433.5 18647 -26080 -26080 0.033097 0.034969 -0.0022477 15878 2023-02-12 01:07:30,179 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020308 Performance: 794.493 ns/day 0.030 hours/ns 45.978 steps/s 2023-02-12 01:07:32,229 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.022072 Performance: 796.178 ns/day 0.030 hours/ns 46.075 steps/s 2023-02-12 01:07:34,278 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020402 Performance: 797.778 ns/day 0.030 hours/ns 46.168 steps/s 2023-02-12 01:07:36,315 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020445 Performance: 799.415 ns/day 0.030 hours/ns 46.262 steps/s 2023-02-12 01:07:38,372 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020427 Performance: 800.712 ns/day 0.030 hours/ns 46.338 steps/s 2023-02-12 01:07:39,023 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 600 171.34 -7181.8 18779 -25961 -25961 0.040002 0.036402 0.00017144 18841 2023-02-12 01:07:41,054 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020384 Performance: 794.481 ns/day 0.030 hours/ns 45.977 steps/s 2023-02-12 01:07:43,123 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.020262 Performance: 795.696 ns/day 0.030 hours/ns 46.047 steps/s 2023-02-12 01:07:45,166 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020451 Performance: 797.130 ns/day 0.030 hours/ns 46.130 steps/s 2023-02-12 01:07:47,207 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.020396 Performance: 798.498 ns/day 0.030 hours/ns 46.209 steps/s 2023-02-12 01:07:49,248 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.020819 Performance: 799.802 ns/day 0.030 hours/ns 46.285 steps/s 2023-02-12 01:07:49,894 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 700 172.21 -7257.7 18875 -26133 -26133 0.040069 0.046403 -0.0042288 21864 2023-02-12 01:07:51,986 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020602 Performance: 793.908 ns/day 0.030 hours/ns 45.944 steps/s 2023-02-12 01:07:54,054 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020475 Performance: 794.984 ns/day 0.030 hours/ns 46.006 steps/s 2023-02-12 01:07:56,100 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020480 Performance: 796.213 ns/day 0.030 hours/ns 46.077 steps/s 2023-02-12 01:07:58,143 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020619 Performance: 797.409 ns/day 0.030 hours/ns 46.146 steps/s 2023-02-12 01:08:00,186 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020344 Performance: 798.554 ns/day 0.030 hours/ns 46.213 steps/s 2023-02-12 01:08:00,809 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 800 169.43 -7399.1 18569 -25969 -25969 0.043717 0.048841 -0.0014667 24953 2023-02-12 01:08:02,891 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.020438 Performance: 793.707 ns/day 0.030 hours/ns 45.932 steps/s 2023-02-12 01:08:04,937 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020416 Performance: 794.849 ns/day 0.030 hours/ns 45.998 steps/s 2023-02-12 01:08:06,976 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020282 Performance: 796.000 ns/day 0.030 hours/ns 46.065 steps/s 2023-02-12 01:08:09,017 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020428 Performance: 797.082 ns/day 0.030 hours/ns 46.127 steps/s 2023-02-12 01:08:11,059 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020301 Performance: 798.113 ns/day 0.030 hours/ns 46.187 steps/s 2023-02-12 01:08:11,692 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 900 172.07 -7094 18859 -25953 -25953 0.051989 0.051127 -0.0013715 28172 2023-02-12 01:08:13,755 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020429 Performance: 793.881 ns/day 0.030 hours/ns 45.942 steps/s 2023-02-12 01:08:15,804 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020449 Performance: 794.877 ns/day 0.030 hours/ns 46.000 steps/s 2023-02-12 01:08:17,847 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020465 Performance: 795.873 ns/day 0.030 hours/ns 46.057 steps/s 2023-02-12 01:08:19,887 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020415 Performance: 796.857 ns/day 0.030 hours/ns 46.114 steps/s 2023-02-12 01:08:21,926 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020415 Performance: 797.806 ns/day 0.030 hours/ns 46.169 steps/s 2023-02-12 01:08:22,602 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 172.16 -7170.7 18869 -26039 -26039 0.060918 0.053184 -0.010029 31256 2023-02-12 01:08:24,631 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020379 Performance: 793.936 ns/day 0.030 hours/ns 45.945 steps/s 2023-02-12 01:08:26,673 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020403 Performance: 794.878 ns/day 0.030 hours/ns 46.000 steps/s 2023-02-12 01:08:28,715 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020439 Performance: 795.792 ns/day 0.030 hours/ns 46.053 steps/s 2023-02-12 01:08:30,754 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020195 Performance: 796.686 ns/day 0.030 hours/ns 46.105 steps/s 2023-02-12 01:08:32,817 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020572 Performance: 797.397 ns/day 0.030 hours/ns 46.146 steps/s 2023-02-12 01:08:33,539 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 171.53 -7384.6 18800 -26185 -26185 0.065604 0.060975 -0.013753 34287 2023-02-12 01:08:35,585 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020409 Performance: 793.470 ns/day 0.030 hours/ns 45.918 steps/s 2023-02-12 01:08:37,623 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020463 Performance: 794.361 ns/day 0.030 hours/ns 45.970 steps/s 2023-02-12 01:08:39,662 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020480 Performance: 795.223 ns/day 0.030 hours/ns 46.020 steps/s 2023-02-12 01:08:41,702 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.020399 Performance: 796.045 ns/day 0.030 hours/ns 46.067 steps/s 2023-02-12 01:08:43,767 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020566 Performance: 796.692 ns/day 0.030 hours/ns 46.105 steps/s 2023-02-12 01:08:44,396 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 168.75 -7580.4 18495 -26076 -26076 0.067128 0.063318 -0.014763 37374 2023-02-12 01:08:46,442 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020410 Performance: 793.661 ns/day 0.030 hours/ns 45.929 steps/s 2023-02-12 01:08:48,485 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020525 Performance: 794.452 ns/day 0.030 hours/ns 45.975 steps/s 2023-02-12 01:08:50,525 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020373 Performance: 795.231 ns/day 0.030 hours/ns 46.020 steps/s 2023-02-12 01:08:52,586 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.020408 Performance: 795.873 ns/day 0.030 hours/ns 46.057 steps/s 2023-02-12 01:08:54,628 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020417 Performance: 796.603 ns/day 0.030 hours/ns 46.100 steps/s 2023-02-12 01:08:55,198 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 169.91 -7350.7 18623 -25973 -25973 0.06869 0.067575 -0.014782 40679 2023-02-12 01:08:57,316 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020318 Performance: 793.730 ns/day 0.030 hours/ns 45.933 steps/s 2023-02-12 01:08:59,359 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020553 Performance: 794.456 ns/day 0.030 hours/ns 45.975 steps/s 2023-02-12 01:09:01,400 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.020279 Performance: 795.176 ns/day 0.030 hours/ns 46.017 steps/s 2023-02-12 01:09:03,470 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020436 Performance: 795.725 ns/day 0.030 hours/ns 46.049 steps/s 2023-02-12 01:09:05,511 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020411 Performance: 796.407 ns/day 0.030 hours/ns 46.088 steps/s 2023-02-12 01:09:06,177 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 168.92 -7626.6 18514 -26140 -26140 0.082305 0.07449 -0.018877 43637 2023-02-12 01:09:08,205 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020412 Performance: 793.709 ns/day 0.030 hours/ns 45.932 steps/s 2023-02-12 01:09:10,246 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020289 Performance: 794.398 ns/day 0.030 hours/ns 45.972 steps/s 2023-02-12 01:09:12,301 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.022104 Performance: 795.000 ns/day 0.030 hours/ns 46.007 steps/s 2023-02-12 01:09:14,351 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020351 Performance: 795.614 ns/day 0.030 hours/ns 46.042 steps/s 2023-02-12 01:09:16,392 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020421 Performance: 796.253 ns/day 0.030 hours/ns 46.079 steps/s 2023-02-12 01:09:17,017 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 166.52 -7914.5 18251 -26165 -26165 0.098863 0.078481 -0.022287 46621 2023-02-12 01:09:19,101 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020362 Performance: 793.661 ns/day 0.030 hours/ns 45.929 steps/s 2023-02-12 01:09:21,145 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.020590 Performance: 794.292 ns/day 0.030 hours/ns 45.966 steps/s 2023-02-12 01:09:23,213 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.020491 Performance: 794.795 ns/day 0.030 hours/ns 45.995 steps/s 2023-02-12 01:09:25,256 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020416 Performance: 795.402 ns/day 0.030 hours/ns 46.030 steps/s 2023-02-12 01:09:27,298 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020456 Performance: 796.000 ns/day 0.030 hours/ns 46.065 steps/s 2023-02-12 01:09:28,013 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 170.58 -7289.8 18696 -25985 -25985 0.10326 0.082738 -0.023373 49829 2023-02-12 01:09:30,100 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020395 Performance: 793.153 ns/day 0.030 hours/ns 45.900 steps/s 2023-02-12 01:09:32,148 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.022072 Performance: 793.732 ns/day 0.030 hours/ns 45.934 steps/s 2023-02-12 01:09:34,212 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020420 Performance: 794.227 ns/day 0.030 hours/ns 45.962 steps/s 2023-02-12 01:09:36,259 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020411 Performance: 794.790 ns/day 0.030 hours/ns 45.995 steps/s 2023-02-12 01:09:38,300 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020406 Performance: 795.360 ns/day 0.030 hours/ns 46.028 steps/s 2023-02-12 01:09:38,981 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 169.85 -7580.2 18616 -26196 -26196 0.10995 0.094672 -0.027544 52847 2023-02-12 01:09:41,027 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020358 Performance: 793.008 ns/day 0.030 hours/ns 45.892 steps/s 2023-02-12 01:09:43,090 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020369 Performance: 793.495 ns/day 0.030 hours/ns 45.920 steps/s 2023-02-12 01:09:45,130 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020422 Performance: 794.063 ns/day 0.030 hours/ns 45.953 steps/s 2023-02-12 01:09:47,169 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020505 Performance: 794.629 ns/day 0.030 hours/ns 45.985 steps/s 2023-02-12 01:09:49,208 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020434 Performance: 795.180 ns/day 0.030 hours/ns 46.017 steps/s 2023-02-12 01:09:49,828 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 168.22 -7670.2 18437 -26107 -26107 0.11627 0.096501 -0.02903 56080 2023-02-12 01:09:51,971 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020313 Performance: 792.813 ns/day 0.030 hours/ns 45.880 steps/s 2023-02-12 01:09:54,032 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020310 Performance: 793.282 ns/day 0.030 hours/ns 45.908 steps/s 2023-02-12 01:09:56,073 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020398 Performance: 793.823 ns/day 0.030 hours/ns 45.939 steps/s 2023-02-12 01:09:58,109 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020291 Performance: 794.367 ns/day 0.030 hours/ns 45.970 steps/s 2023-02-12 01:10:00,145 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020391 Performance: 794.903 ns/day 0.030 hours/ns 46.001 steps/s 2023-02-12 01:10:00,797 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 172.29 -7139.7 18883 -26023 -26023 0.1165 0.10534 -0.033078 59255 2023-02-12 01:10:02,890 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020259 Performance: 792.732 ns/day 0.030 hours/ns 45.876 steps/s 2023-02-12 01:10:04,927 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020291 Performance: 793.269 ns/day 0.030 hours/ns 45.907 steps/s 2023-02-12 01:10:06,963 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020461 Performance: 793.799 ns/day 0.030 hours/ns 45.937 steps/s 2023-02-12 01:10:08,998 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020304 Performance: 794.321 ns/day 0.030 hours/ns 45.968 steps/s 2023-02-12 01:10:11,032 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020196 Performance: 794.837 ns/day 0.030 hours/ns 45.998 steps/s 2023-02-12 01:10:11,732 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 167.57 -7742.5 18366 -26109 -26109 0.12256 0.1133 -0.033335 62406 2023-02-12 01:10:13,780 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020568 Performance: 792.766 ns/day 0.030 hours/ns 45.878 steps/s 2023-02-12 01:10:15,825 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020346 Performance: 793.247 ns/day 0.030 hours/ns 45.905 steps/s 2023-02-12 01:10:17,867 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.020447 Performance: 793.728 ns/day 0.030 hours/ns 45.933 steps/s 2023-02-12 01:10:19,911 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020356 Performance: 794.198 ns/day 0.030 hours/ns 45.961 steps/s 2023-02-12 01:10:21,951 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020413 Performance: 794.668 ns/day 0.030 hours/ns 45.988 steps/s 2023-02-12 01:10:22,577 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 171.42 -7185.1 18788 -25973 -25973 0.13546 0.12262 -0.031935 65517 2023-02-12 01:10:24,657 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020395 Performance: 792.839 ns/day 0.030 hours/ns 45.882 steps/s 2023-02-12 01:10:26,697 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020260 Performance: 793.315 ns/day 0.030 hours/ns 45.909 steps/s 2023-02-12 01:10:28,738 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020663 Performance: 793.779 ns/day 0.030 hours/ns 45.936 steps/s 2023-02-12 01:10:30,780 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020403 Performance: 794.230 ns/day 0.030 hours/ns 45.962 steps/s 2023-02-12 01:10:32,847 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020245 Performance: 794.591 ns/day 0.030 hours/ns 45.983 steps/s 2023-02-12 01:10:33,468 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 171.68 -7104.1 18816 -25920 -25920 0.14784 0.12405 -0.032516 68577 2023-02-12 01:10:35,544 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020360 Performance: 792.875 ns/day 0.030 hours/ns 45.884 steps/s 2023-02-12 01:10:37,585 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020311 Performance: 793.323 ns/day 0.030 hours/ns 45.910 steps/s 2023-02-12 01:10:39,630 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020458 Performance: 793.755 ns/day 0.030 hours/ns 45.935 steps/s 2023-02-12 01:10:41,668 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020298 Performance: 794.197 ns/day 0.030 hours/ns 45.960 steps/s 2023-02-12 01:10:43,733 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020374 Performance: 794.549 ns/day 0.030 hours/ns 45.981 steps/s 2023-02-12 01:10:44,532 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 168.52 -7610.5 18470 -26080 -26080 0.16097 0.12492 -0.030423 71779 2023-02-12 01:10:46,555 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020390 Performance: 792.518 ns/day 0.030 hours/ns 45.863 steps/s 2023-02-12 01:10:48,595 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020447 Performance: 792.954 ns/day 0.030 hours/ns 45.889 steps/s 2023-02-12 01:10:50,641 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020430 Performance: 793.366 ns/day 0.030 hours/ns 45.912 steps/s 2023-02-12 01:10:52,706 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020344 Performance: 793.710 ns/day 0.030 hours/ns 45.932 steps/s 2023-02-12 01:10:54,748 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020400 Performance: 794.122 ns/day 0.030 hours/ns 45.956 steps/s 2023-02-12 01:10:55,452 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 169.59 -7687.6 18587 -26275 -26275 0.17075 0.13688 -0.035364 74893 2023-02-12 01:10:57,502 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020603 Performance: 792.382 ns/day 0.030 hours/ns 45.855 steps/s 2023-02-12 01:10:59,545 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020468 Performance: 792.793 ns/day 0.030 hours/ns 45.879 steps/s 2023-02-12 01:11:01,607 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020373 Performance: 793.142 ns/day 0.030 hours/ns 45.899 steps/s 2023-02-12 01:11:03,672 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020398 Performance: 793.476 ns/day 0.030 hours/ns 45.919 steps/s 2023-02-12 01:11:05,716 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020375 Performance: 793.865 ns/day 0.030 hours/ns 45.941 steps/s 2023-02-12 01:11:06,611 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 169.41 -7556 18567 -26123 -26123 0.18416 0.14229 -0.037507 78113 2023-02-12 01:11:08,660 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020436 Performance: 791.651 ns/day 0.030 hours/ns 45.813 steps/s 2023-02-12 01:11:10,704 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020392 Performance: 792.047 ns/day 0.030 hours/ns 45.836 steps/s 2023-02-12 01:11:12,776 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020546 Performance: 792.359 ns/day 0.030 hours/ns 45.854 steps/s 2023-02-12 01:11:14,821 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.020272 Performance: 792.741 ns/day 0.030 hours/ns 45.876 steps/s 2023-02-12 01:11:16,864 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020294 Performance: 793.123 ns/day 0.030 hours/ns 45.898 steps/s 2023-02-12 01:11:17,467 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 171.27 -7313.4 18772 -26085 -26085 0.18921 0.15004 -0.035735 81247 2023-02-12 01:11:19,610 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020346 Performance: 791.549 ns/day 0.030 hours/ns 45.807 steps/s 2023-02-12 01:11:21,654 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020285 Performance: 791.934 ns/day 0.030 hours/ns 45.829 steps/s 2023-02-12 01:11:23,717 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020414 Performance: 792.258 ns/day 0.030 hours/ns 45.848 steps/s 2023-02-12 01:11:25,758 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020289 Performance: 792.638 ns/day 0.030 hours/ns 45.870 steps/s 2023-02-12 01:11:27,799 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020317 Performance: 793.012 ns/day 0.030 hours/ns 45.892 steps/s 2023-02-12 01:11:28,365 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 171.05 -7149 18747 -25896 -25896 0.19544 0.15247 -0.038669 84335 2023-02-12 01:11:30,409 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020423 Performance: 791.861 ns/day 0.030 hours/ns 45.825 steps/s 2023-02-12 01:11:32,474 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020472 Performance: 792.171 ns/day 0.030 hours/ns 45.843 steps/s 2023-02-12 01:11:34,521 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020391 Performance: 792.525 ns/day 0.030 hours/ns 45.864 steps/s 2023-02-12 01:11:36,566 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020649 Performance: 792.879 ns/day 0.030 hours/ns 45.884 steps/s 2023-02-12 01:11:38,607 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020491 Performance: 793.239 ns/day 0.030 hours/ns 45.905 steps/s 2023-02-12 01:11:39,211 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 170.69 -7253.8 18708 -25962 -25962 0.19917 0.16386 -0.048269 87392 2023-02-12 01:11:41,338 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.020216 Performance: 791.813 ns/day 0.030 hours/ns 45.823 steps/s 2023-02-12 01:11:43,406 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020507 Performance: 792.105 ns/day 0.030 hours/ns 45.839 steps/s 2023-02-12 01:11:45,450 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020501 Performance: 792.456 ns/day 0.030 hours/ns 45.860 steps/s 2023-02-12 01:11:47,494 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020478 Performance: 792.799 ns/day 0.030 hours/ns 45.880 steps/s 2023-02-12 01:11:49,542 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020348 Performance: 793.131 ns/day 0.030 hours/ns 45.899 steps/s 2023-02-12 01:11:50,104 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 170.56 -7235.1 18694 -25929 -25929 0.2024 0.17019 -0.046907 90558 2023-02-12 01:11:52,257 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.021797 Performance: 791.795 ns/day 0.030 hours/ns 45.821 steps/s 2023-02-12 01:11:54,311 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020420 Performance: 792.113 ns/day 0.030 hours/ns 45.840 steps/s 2023-02-12 01:11:56,355 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020351 Performance: 792.451 ns/day 0.030 hours/ns 45.859 steps/s 2023-02-12 01:11:58,395 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020369 Performance: 792.793 ns/day 0.030 hours/ns 45.879 steps/s 2023-02-12 01:12:00,441 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020534 Performance: 793.118 ns/day 0.030 hours/ns 45.898 steps/s 2023-02-12 01:12:01,048 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 168.94 -7618 18516 -26134 -26134 0.2078 0.17209 -0.050717 93528 2023-02-12 01:12:03,143 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020574 Performance: 791.858 ns/day 0.030 hours/ns 45.825 steps/s 2023-02-12 01:12:05,185 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020330 Performance: 792.192 ns/day 0.030 hours/ns 45.844 steps/s 2023-02-12 01:12:07,226 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020367 Performance: 792.525 ns/day 0.030 hours/ns 45.864 steps/s 2023-02-12 01:12:09,269 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020337 Performance: 792.850 ns/day 0.030 hours/ns 45.883 steps/s 2023-02-12 01:12:11,308 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020512 Performance: 793.179 ns/day 0.030 hours/ns 45.902 steps/s 2023-02-12 01:12:11,870 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 170.66 -7379.2 18705 -26084 -26084 0.21055 0.17913 -0.049679 96469 2023-02-12 01:12:14,009 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.020446 Performance: 791.963 ns/day 0.030 hours/ns 45.831 steps/s 2023-02-12 01:12:16,052 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020402 Performance: 792.285 ns/day 0.030 hours/ns 45.850 steps/s 2023-02-12 01:12:18,094 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020455 Performance: 792.603 ns/day 0.030 hours/ns 45.868 steps/s 2023-02-12 01:12:20,137 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020349 Performance: 792.918 ns/day 0.030 hours/ns 45.886 steps/s 2023-02-12 01:12:22,184 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.021953 Performance: 793.219 ns/day 0.030 hours/ns 45.904 steps/s 2023-02-12 01:12:22,866 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 169.49 -7449.6 18576 -26025 -26025 0.21999 0.18546 -0.049431 99569 2023-02-12 01:12:24,913 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020482 Performance: 791.975 ns/day 0.030 hours/ns 45.832 steps/s 2023-02-12 01:12:26,970 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020469 Performance: 792.255 ns/day 0.030 hours/ns 45.848 steps/s 2023-02-12 01:12:29,009 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020591 Performance: 792.572 ns/day 0.030 hours/ns 45.866 steps/s 2023-02-12 01:12:31,057 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020513 Performance: 792.865 ns/day 0.030 hours/ns 45.883 steps/s 2023-02-12 01:12:33,125 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020413 Performance: 793.110 ns/day 0.030 hours/ns 45.898 steps/s 2023-02-12 01:12:33,675 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 171.3 -7279 18775 -26054 -26054 0.22904 0.18813 -0.052746 1.0257e+05 2023-02-12 01:12:35,818 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020378 Performance: 791.985 ns/day 0.030 hours/ns 45.832 steps/s 2023-02-12 01:12:37,856 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020278 Performance: 792.297 ns/day 0.030 hours/ns 45.851 steps/s 2023-02-12 01:12:39,904 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020533 Performance: 792.585 ns/day 0.030 hours/ns 45.867 steps/s 2023-02-12 01:12:41,960 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020417 Performance: 792.852 ns/day 0.030 hours/ns 45.883 steps/s 2023-02-12 01:12:44,023 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.020480 Performance: 793.103 ns/day 0.030 hours/ns 45.897 steps/s 2023-02-12 01:12:44,494 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 168.2 -7788.9 18435 -26224 -26224 0.23334 0.19378 -0.054841 1.0562e+05 2023-02-12 01:12:46,781 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020478 Performance: 791.870 ns/day 0.030 hours/ns 45.826 steps/s 2023-02-12 01:12:48,823 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020240 Performance: 792.168 ns/day 0.030 hours/ns 45.843 steps/s 2023-02-12 01:12:50,867 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020269 Performance: 792.456 ns/day 0.030 hours/ns 45.860 steps/s 2023-02-12 01:12:52,925 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020401 Performance: 792.711 ns/day 0.030 hours/ns 45.874 steps/s 2023-02-12 01:12:54,969 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.020236 Performance: 792.994 ns/day 0.030 hours/ns 45.891 steps/s 2023-02-12 01:12:55,628 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 170.85 -7206.3 18726 -25932 -25932 0.24127 0.19717 -0.062975 1.0874e+05 2023-02-12 01:12:57,663 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020510 Performance: 791.930 ns/day 0.030 hours/ns 45.829 steps/s 2023-02-12 01:12:59,704 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020295 Performance: 792.220 ns/day 0.030 hours/ns 45.846 steps/s 2023-02-12 01:13:01,748 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020286 Performance: 792.501 ns/day 0.030 hours/ns 45.862 steps/s 2023-02-12 01:13:03,806 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020386 Performance: 792.749 ns/day 0.030 hours/ns 45.877 steps/s 2023-02-12 01:13:05,847 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020327 Performance: 793.029 ns/day 0.030 hours/ns 45.893 steps/s 2023-02-12 01:13:06,572 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 167.25 -7836 18330 -26166 -26166 0.25116 0.19603 -0.064023 1.1186e+05 2023-02-12 01:13:08,599 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020425 Performance: 791.879 ns/day 0.030 hours/ns 45.826 steps/s 2023-02-12 01:13:10,640 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.020408 Performance: 792.161 ns/day 0.030 hours/ns 45.843 steps/s 2023-02-12 01:13:12,698 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020299 Performance: 792.404 ns/day 0.030 hours/ns 45.857 steps/s 2023-02-12 01:13:14,741 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020536 Performance: 792.678 ns/day 0.030 hours/ns 45.873 steps/s 2023-02-12 01:13:16,783 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020278 Performance: 792.949 ns/day 0.030 hours/ns 45.888 steps/s 2023-02-12 01:13:17,458 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 171.16 -7226.1 18760 -25986 -25986 0.25773 0.20134 -0.06488 1.1509e+05 2023-02-12 01:13:19,483 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020430 Performance: 791.931 ns/day 0.030 hours/ns 45.829 steps/s 2023-02-12 01:13:21,523 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020468 Performance: 792.207 ns/day 0.030 hours/ns 45.845 steps/s 2023-02-12 01:13:23,581 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020354 Performance: 792.446 ns/day 0.030 hours/ns 45.859 steps/s 2023-02-12 01:13:25,621 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020365 Performance: 792.716 ns/day 0.030 hours/ns 45.875 steps/s 2023-02-12 01:13:27,663 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.021071 Performance: 792.979 ns/day 0.030 hours/ns 45.890 steps/s 2023-02-12 01:13:28,371 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 170.14 -7316 18647 -25963 -25963 0.26569 0.21188 -0.066594 1.1821e+05 2023-02-12 01:13:30,397 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020486 Performance: 791.923 ns/day 0.030 hours/ns 45.829 steps/s 2023-02-12 01:13:32,458 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020484 Performance: 792.151 ns/day 0.030 hours/ns 45.842 steps/s 2023-02-12 01:13:34,498 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020372 Performance: 792.419 ns/day 0.030 hours/ns 45.858 steps/s 2023-02-12 01:13:36,539 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020365 Performance: 792.679 ns/day 0.030 hours/ns 45.873 steps/s 2023-02-12 01:13:38,581 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.020389 Performance: 792.938 ns/day 0.030 hours/ns 45.888 steps/s 2023-02-12 01:13:39,166 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 174.65 -6858.7 19142 -26000 -26000 0.27424 0.22687 -0.071052 1.212e+05 2023-02-12 01:13:41,239 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020313 Performance: 792.049 ns/day 0.030 hours/ns 45.836 steps/s 2023-02-12 01:13:43,301 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020525 Performance: 792.270 ns/day 0.030 hours/ns 45.849 steps/s 2023-02-12 01:13:45,343 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020604 Performance: 792.526 ns/day 0.030 hours/ns 45.864 steps/s 2023-02-12 01:13:47,386 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.020443 Performance: 792.776 ns/day 0.030 hours/ns 45.878 steps/s 2023-02-12 01:13:49,429 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.020317 Performance: 793.024 ns/day 0.030 hours/ns 45.893 steps/s 2023-02-12 01:13:50,014 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 168.08 -7713.9 18421 -26135 -26135 0.28112 0.23491 -0.077909 1.2427e+05 2023-02-12 01:13:52,102 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020592 Performance: 792.131 ns/day 0.030 hours/ns 45.841 steps/s 2023-02-12 01:13:54,161 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020305 Performance: 792.352 ns/day 0.030 hours/ns 45.854 steps/s 2023-02-12 01:13:56,206 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020358 Performance: 792.596 ns/day 0.030 hours/ns 45.868 steps/s 2023-02-12 01:13:58,248 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020483 Performance: 792.841 ns/day 0.030 hours/ns 45.882 steps/s 2023-02-12 01:14:00,291 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.020525 Performance: 793.084 ns/day 0.030 hours/ns 45.896 steps/s 2023-02-12 01:14:00,876 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 169.33 -7482.2 18559 -26041 -26041 0.28699 0.23866 -0.070004 1.2726e+05 2023-02-12 01:14:03,021 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020309 Performance: 792.112 ns/day 0.030 hours/ns 45.840 steps/s 2023-02-12 01:14:05,067 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020361 Performance: 792.348 ns/day 0.030 hours/ns 45.853 steps/s 2023-02-12 01:14:07,110 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.020469 Performance: 792.589 ns/day 0.030 hours/ns 45.867 steps/s 2023-02-12 01:14:09,156 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.021374 Performance: 792.823 ns/day 0.030 hours/ns 45.881 steps/s 2023-02-12 01:14:11,203 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.020421 Performance: 793.053 ns/day 0.030 hours/ns 45.894 steps/s 2023-02-12 01:14:11,731 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 171.2 -7232.2 18764 -25996 -25996 0.29792 0.24468 -0.07669 1.3025e+05 2023-02-12 01:14:13,938 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.020471 Performance: 792.094 ns/day 0.030 hours/ns 45.839 steps/s 2023-02-12 01:14:15,985 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.020422 Performance: 792.325 ns/day 0.030 hours/ns 45.852 steps/s 2023-02-12 01:14:18,027 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.020540 Performance: 792.562 ns/day 0.030 hours/ns 45.866 steps/s 2023-02-12 01:14:20,068 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.020303 Performance: 792.798 ns/day 0.030 hours/ns 45.880 steps/s 2023-02-12 01:14:22,113 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.021092 Performance: 793.026 ns/day 0.030 hours/ns 45.893 steps/s 2023-02-12 01:14:22,776 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 167.82 -7635.8 18394 -26029 -26029 0.30169 0.25474 -0.077166 1.3335e+05 2023-02-12 01:14:24,836 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.020388 Performance: 792.110 ns/day 0.030 hours/ns 45.840 steps/s 2023-02-12 01:14:26,881 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.020425 Performance: 792.340 ns/day 0.030 hours/ns 45.853 steps/s 2023-02-12 01:14:28,923 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.020530 Performance: 792.570 ns/day 0.030 hours/ns 45.866 steps/s 2023-02-12 01:14:30,965 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.020614 Performance: 792.800 ns/day 0.030 hours/ns 45.880 steps/s 2023-02-12 01:14:33,026 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.020492 Performance: 792.997 ns/day 0.030 hours/ns 45.891 steps/s 2023-02-12 01:14:33,734 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 169.36 -7456.4 18562 -26019 -26019 0.30691 0.26066 -0.079052 1.3649e+05 2023-02-12 01:14:35,794 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.020344 Performance: 792.028 ns/day 0.030 hours/ns 45.835 steps/s 2023-02-12 01:14:37,836 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.020358 Performance: 792.257 ns/day 0.030 hours/ns 45.848 steps/s 2023-02-12 01:14:39,877 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.020420 Performance: 792.486 ns/day 0.030 hours/ns 45.861 steps/s 2023-02-12 01:14:41,917 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020327 Performance: 792.712 ns/day 0.030 hours/ns 45.875 steps/s 2023-02-12 01:14:43,976 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.020407 Performance: 792.908 ns/day 0.030 hours/ns 45.886 steps/s 2023-02-12 01:14:44,396 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 169.42 -7601.9 18569 -26171 -26171 0.30748 0.2671 -0.083357 1.3948e+05 2023-02-12 01:14:46,674 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020565 Performance: 792.075 ns/day 0.030 hours/ns 45.838 steps/s 2023-02-12 01:14:48,717 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020352 Performance: 792.296 ns/day 0.030 hours/ns 45.850 steps/s 2023-02-12 01:14:50,777 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020371 Performance: 792.489 ns/day 0.030 hours/ns 45.862 steps/s 2023-02-12 01:14:52,838 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020472 Performance: 792.678 ns/day 0.030 hours/ns 45.873 steps/s 2023-02-12 01:14:54,880 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020443 Performance: 792.897 ns/day 0.030 hours/ns 45.885 steps/s 2023-02-12 01:14:55,530 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 171.12 -7246.8 18755 -26001 -26001 0.3132 0.27872 -0.087205 1.4242e+05 2023-02-12 01:14:57,560 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020478 Performance: 792.109 ns/day 0.030 hours/ns 45.840 steps/s 2023-02-12 01:14:59,602 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020228 Performance: 792.327 ns/day 0.030 hours/ns 45.852 steps/s 2023-02-12 01:15:01,645 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020309 Performance: 792.542 ns/day 0.030 hours/ns 45.865 steps/s 2023-02-12 01:15:03,705 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020491 Performance: 792.729 ns/day 0.030 hours/ns 45.876 steps/s 2023-02-12 01:15:05,749 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020426 Performance: 792.939 ns/day 0.030 hours/ns 45.888 steps/s 2023-02-12 01:15:06,420 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 169.1 -7450.5 18533 -25984 -25984 0.3216 0.29445 -0.090862 1.4552e+05 2023-02-12 01:15:08,449 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020599 Performance: 792.137 ns/day 0.030 hours/ns 45.841 steps/s 2023-02-12 01:15:10,496 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020438 Performance: 792.344 ns/day 0.030 hours/ns 45.853 steps/s 2023-02-12 01:15:12,559 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020481 Performance: 792.524 ns/day 0.030 hours/ns 45.864 steps/s 2023-02-12 01:15:14,601 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020282 Performance: 792.734 ns/day 0.030 hours/ns 45.876 steps/s 2023-02-12 01:15:16,643 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020400 Performance: 792.943 ns/day 0.030 hours/ns 45.888 steps/s 2023-02-12 01:15:17,355 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 170.94 -7251.4 18735 -25986 -25986 0.32539 0.29912 -0.094253 1.4851e+05 2023-02-12 01:15:19,390 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020359 Performance: 792.087 ns/day 0.030 hours/ns 45.838 steps/s 2023-02-12 01:15:21,434 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020391 Performance: 792.292 ns/day 0.030 hours/ns 45.850 steps/s 2023-02-12 01:15:23,498 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.020360 Performance: 792.468 ns/day 0.030 hours/ns 45.860 steps/s 2023-02-12 01:15:25,543 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020393 Performance: 792.669 ns/day 0.030 hours/ns 45.872 steps/s 2023-02-12 01:15:27,585 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020369 Performance: 792.875 ns/day 0.030 hours/ns 45.884 steps/s 2023-02-12 01:15:28,267 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 170.27 -7399.3 18662 -26061 -26061 0.33501 0.30371 -0.10256 1.5152e+05 2023-02-12 01:15:30,295 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020409 Performance: 792.091 ns/day 0.030 hours/ns 45.839 steps/s 2023-02-12 01:15:32,359 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.022139 Performance: 792.264 ns/day 0.030 hours/ns 45.849 steps/s 2023-02-12 01:15:34,407 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020346 Performance: 792.458 ns/day 0.030 hours/ns 45.860 steps/s 2023-02-12 01:15:36,451 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020454 Performance: 792.658 ns/day 0.030 hours/ns 45.871 steps/s 2023-02-12 01:15:38,494 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020267 Performance: 792.857 ns/day 0.030 hours/ns 45.883 steps/s 2023-02-12 01:15:39,173 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 172.05 -6986.9 18857 -25843 -25843 0.3391 0.31091 -0.10176 1.5478e+05 2023-02-12 01:15:41,236 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020408 Performance: 792.043 ns/day 0.030 hours/ns 45.836 steps/s 2023-02-12 01:15:43,296 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.020262 Performance: 792.218 ns/day 0.030 hours/ns 45.846 steps/s 2023-02-12 01:15:45,344 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020421 Performance: 792.410 ns/day 0.030 hours/ns 45.857 steps/s 2023-02-12 01:15:47,388 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020522 Performance: 792.605 ns/day 0.030 hours/ns 45.868 steps/s 2023-02-12 01:15:49,432 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.020397 Performance: 792.800 ns/day 0.030 hours/ns 45.880 steps/s 2023-02-12 01:15:50,142 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 171.82 -7404.1 18831 -26235 -26235 0.34015 0.31342 -0.10178 1.5771e+05 2023-02-12 01:15:52,211 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.021878 Performance: 791.948 ns/day 0.030 hours/ns 45.830 steps/s 2023-02-12 01:15:54,269 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020399 Performance: 792.124 ns/day 0.030 hours/ns 45.841 steps/s 2023-02-12 01:15:56,313 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020459 Performance: 792.317 ns/day 0.030 hours/ns 45.852 steps/s 2023-02-12 01:15:58,355 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020345 Performance: 792.512 ns/day 0.030 hours/ns 45.863 steps/s 2023-02-12 01:16:00,397 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020345 Performance: 792.706 ns/day 0.030 hours/ns 45.874 steps/s 2023-02-12 01:16:01,038 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 171.42 -7348.7 18788 -26136 -26136 0.34543 0.31137 -0.10031 1.6075e+05 2023-02-12 01:16:03,108 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020267 Performance: 791.967 ns/day 0.030 hours/ns 45.831 steps/s 2023-02-12 01:16:05,154 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020345 Performance: 792.155 ns/day 0.030 hours/ns 45.842 steps/s 2023-02-12 01:16:07,197 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020448 Performance: 792.346 ns/day 0.030 hours/ns 45.853 steps/s 2023-02-12 01:16:09,240 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020615 Performance: 792.536 ns/day 0.030 hours/ns 45.864 steps/s 2023-02-12 01:16:11,286 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020404 Performance: 792.720 ns/day 0.030 hours/ns 45.875 steps/s 2023-02-12 01:16:11,975 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 166.7 -7763.2 18271 -26034 -26034 0.35324 0.31705 -0.095415 1.6371e+05 2023-02-12 01:16:14,035 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.020555 Performance: 791.942 ns/day 0.030 hours/ns 45.830 steps/s 2023-02-12 01:16:16,080 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020448 Performance: 792.129 ns/day 0.030 hours/ns 45.841 steps/s 2023-02-12 01:16:18,126 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020478 Performance: 792.313 ns/day 0.030 hours/ns 45.851 steps/s 2023-02-12 01:16:20,169 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020394 Performance: 792.499 ns/day 0.030 hours/ns 45.862 steps/s 2023-02-12 01:16:22,219 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.021871 Performance: 792.674 ns/day 0.030 hours/ns 45.872 steps/s 2023-02-12 01:16:22,831 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 172.92 -7219.9 18952 -26172 -26172 0.35432 0.32258 -0.094862 1.668e+05 2023-02-12 01:16:24,933 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020502 Performance: 791.959 ns/day 0.030 hours/ns 45.831 steps/s 2023-02-12 01:16:26,976 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020500 Performance: 792.144 ns/day 0.030 hours/ns 45.842 steps/s 2023-02-12 01:16:29,041 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020337 Performance: 792.299 ns/day 0.030 hours/ns 45.851 steps/s 2023-02-12 01:16:31,084 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020539 Performance: 792.482 ns/day 0.030 hours/ns 45.861 steps/s 2023-02-12 01:16:33,706 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020495 Performance: 791.899 ns/day 0.030 hours/ns 45.827 steps/s 2023-02-12 01:16:34,152 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 168.7 -7660.8 18489 -26150 -26150 0.36325 0.32566 -0.094901 1.7e+05 2023-02-12 01:16:36,358 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.020511 Performance: 791.281 ns/day 0.030 hours/ns 45.792 steps/s 2023-02-12 01:16:38,399 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.020363 Performance: 791.468 ns/day 0.030 hours/ns 45.803 steps/s 2023-02-12 01:16:40,443 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020386 Performance: 791.650 ns/day 0.030 hours/ns 45.813 steps/s 2023-02-12 01:16:42,557 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020560 Performance: 791.739 ns/day 0.030 hours/ns 45.818 steps/s 2023-02-12 01:16:44,651 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020404 Performance: 791.854 ns/day 0.030 hours/ns 45.825 steps/s 2023-02-12 01:16:45,333 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 169.76 -7470 18606 -26076 -26076 0.36792 0.33307 -0.096196 1.7309e+05 2023-02-12 01:16:47,375 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.020433 Performance: 791.155 ns/day 0.030 hours/ns 45.784 steps/s 2023-02-12 01:16:49,419 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020571 Performance: 791.335 ns/day 0.030 hours/ns 45.795 steps/s 2023-02-12 01:16:51,468 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020383 Performance: 791.507 ns/day 0.030 hours/ns 45.805 steps/s 2023-02-12 01:16:53,534 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020623 Performance: 791.657 ns/day 0.030 hours/ns 45.814 steps/s 2023-02-12 01:16:55,577 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020366 Performance: 791.835 ns/day 0.030 hours/ns 45.824 steps/s 2023-02-12 01:16:55,999 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 168.52 -7624.6 18470 -26095 -26095 0.37318 0.34042 -0.093948 1.7621e+05 2023-02-12 01:16:58,262 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020536 Performance: 791.197 ns/day 0.030 hours/ns 45.787 steps/s 2023-02-12 01:17:00,306 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020360 Performance: 791.375 ns/day 0.030 hours/ns 45.797 steps/s 2023-02-12 01:17:02,369 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.021985 Performance: 791.526 ns/day 0.030 hours/ns 45.806 steps/s 2023-02-12 01:17:04,415 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020429 Performance: 791.698 ns/day 0.030 hours/ns 45.816 steps/s 2023-02-12 01:17:06,458 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020365 Performance: 791.873 ns/day 0.030 hours/ns 45.826 steps/s 2023-02-12 01:17:07,120 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 169.79 -7496.1 18609 -26105 -26105 0.37825 0.34305 -0.095177 1.7941e+05 2023-02-12 01:17:09,196 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020293 Performance: 791.181 ns/day 0.030 hours/ns 45.786 steps/s 2023-02-12 01:17:11,240 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020475 Performance: 791.354 ns/day 0.030 hours/ns 45.796 steps/s 2023-02-12 01:17:13,301 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020443 Performance: 791.506 ns/day 0.030 hours/ns 45.805 steps/s 2023-02-12 01:17:15,344 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020351 Performance: 791.679 ns/day 0.030 hours/ns 45.815 steps/s 2023-02-12 01:17:17,386 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020335 Performance: 791.853 ns/day 0.030 hours/ns 45.825 steps/s 2023-02-12 01:17:18,018 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 169.64 -7330.7 18592 -25923 -25923 0.37956 0.34827 -0.094253 1.827e+05 2023-02-12 01:17:20,043 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020414 Performance: 791.271 ns/day 0.030 hours/ns 45.791 steps/s 2023-02-12 01:17:22,089 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020550 Performance: 791.439 ns/day 0.030 hours/ns 45.801 steps/s 2023-02-12 01:17:24,173 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020368 Performance: 791.559 ns/day 0.030 hours/ns 45.808 steps/s 2023-02-12 01:17:26,218 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020339 Performance: 791.726 ns/day 0.030 hours/ns 45.818 steps/s 2023-02-12 01:17:28,263 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020491 Performance: 791.893 ns/day 0.030 hours/ns 45.827 steps/s 2023-02-12 01:17:28,858 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 170.01 -7445.6 18634 -26079 -26079 0.38711 0.35796 -0.094272 1.8563e+05 2023-02-12 01:17:30,882 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020358 Performance: 791.367 ns/day 0.030 hours/ns 45.797 steps/s 2023-02-12 01:17:32,945 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.020521 Performance: 791.512 ns/day 0.030 hours/ns 45.805 steps/s 2023-02-12 01:17:34,989 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020696 Performance: 791.679 ns/day 0.030 hours/ns 45.815 steps/s 2023-02-12 01:17:37,030 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020517 Performance: 791.847 ns/day 0.030 hours/ns 45.825 steps/s 2023-02-12 01:17:39,073 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020347 Performance: 792.014 ns/day 0.030 hours/ns 45.834 steps/s 2023-02-12 01:17:39,504 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 168.37 -7670.2 18454 -26124 -26124 0.38638 0.36585 -0.095282 1.8872e+05 2023-02-12 01:17:41,740 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020363 Performance: 791.438 ns/day 0.030 hours/ns 45.801 steps/s 2023-02-12 01:17:43,803 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020251 Performance: 791.580 ns/day 0.030 hours/ns 45.809 steps/s 2023-02-12 01:17:45,847 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020307 Performance: 791.744 ns/day 0.030 hours/ns 45.819 steps/s 2023-02-12 01:17:47,889 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020402 Performance: 791.909 ns/day 0.030 hours/ns 45.828 steps/s 2023-02-12 01:17:49,932 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020425 Performance: 792.072 ns/day 0.030 hours/ns 45.837 steps/s 2023-02-12 01:17:50,458 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 170.35 -7375.2 18671 -26046 -26046 0.39739 0.37343 -0.09271 1.9183e+05 2023-02-12 01:17:52,602 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020329 Performance: 791.502 ns/day 0.030 hours/ns 45.805 steps/s 2023-02-12 01:17:54,644 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020436 Performance: 791.666 ns/day 0.030 hours/ns 45.814 steps/s 2023-02-12 01:17:56,687 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020320 Performance: 791.828 ns/day 0.030 hours/ns 45.823 steps/s 2023-02-12 01:17:58,730 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.020456 Performance: 791.989 ns/day 0.030 hours/ns 45.833 steps/s 2023-02-12 01:18:00,776 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020543 Performance: 792.146 ns/day 0.030 hours/ns 45.842 steps/s 2023-02-12 01:18:01,420 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 168.85 -7621.2 18507 -26128 -26128 0.40688 0.38185 -0.091319 1.9498e+05 2023-02-12 01:18:03,469 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020443 Performance: 791.558 ns/day 0.030 hours/ns 45.808 steps/s 2023-02-12 01:18:05,512 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020436 Performance: 791.718 ns/day 0.030 hours/ns 45.817 steps/s 2023-02-12 01:18:07,555 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020455 Performance: 791.878 ns/day 0.030 hours/ns 45.826 steps/s 2023-02-12 01:18:09,597 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020853 Performance: 792.036 ns/day 0.030 hours/ns 45.835 steps/s 2023-02-12 01:18:11,641 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020345 Performance: 792.193 ns/day 0.030 hours/ns 45.845 steps/s 2023-02-12 01:18:12,412 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 169.27 -7528.4 18552 -26081 -26081 0.41285 0.38617 -0.098139 1.9812e+05 2023-02-12 01:18:14,474 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.020436 Performance: 791.456 ns/day 0.030 hours/ns 45.802 steps/s 2023-02-12 01:18:16,517 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020390 Performance: 791.614 ns/day 0.030 hours/ns 45.811 steps/s 2023-02-12 01:18:18,557 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020503 Performance: 791.774 ns/day 0.030 hours/ns 45.820 steps/s 2023-02-12 01:18:20,599 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020386 Performance: 791.933 ns/day 0.030 hours/ns 45.829 steps/s 2023-02-12 01:18:22,664 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.020421 Performance: 792.063 ns/day 0.030 hours/ns 45.837 steps/s 2023-02-12 01:18:24,031 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 169.61 -7415.2 18590 -26005 -26005 0.41499 0.39158 -0.095929 2.0106e+05 2023-02-12 01:18:26,105 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020313 Performance: 790.663 ns/day 0.030 hours/ns 45.756 steps/s 2023-02-12 01:18:28,145 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020477 Performance: 790.824 ns/day 0.030 hours/ns 45.765 steps/s 2023-02-12 01:18:30,186 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020407 Performance: 790.983 ns/day 0.030 hours/ns 45.774 steps/s 2023-02-12 01:18:32,241 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.021851 Performance: 791.126 ns/day 0.030 hours/ns 45.783 steps/s 2023-02-12 01:18:34,293 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020526 Performance: 791.271 ns/day 0.030 hours/ns 45.791 steps/s 2023-02-12 01:18:40,622 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 167.75 -7648.4 18386 -26034 -26034 0.42391 0.40105 -0.096348 2.0414e+05 2023-02-12 01:18:42,679 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020631 Performance: 784.540 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:18:44,724 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020394 Performance: 784.708 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 01:18:46,770 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020395 Performance: 784.876 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-12 01:18:48,817 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020668 Performance: 785.040 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-12 01:18:50,860 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020556 Performance: 785.209 ns/day 0.031 hours/ns 45.440 steps/s 2023-02-12 01:18:51,748 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 169.56 -7433.2 18584 -26017 -26017 0.42871 0.40644 -0.099434 2.072e+05 2023-02-12 01:18:53,832 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020373 Performance: 784.391 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:18:55,879 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020389 Performance: 784.556 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:18:57,922 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.020498 Performance: 784.724 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 01:18:59,965 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020487 Performance: 784.891 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-12 01:19:02,007 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020561 Performance: 785.058 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-12 01:19:02,787 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 166.94 -7703.9 18296 -26000 -26000 0.43359 0.41039 -0.1033 2.1032e+05 2023-02-12 01:19:04,977 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020321 Performance: 784.255 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:19:07,019 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020531 Performance: 784.423 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:19:09,062 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020510 Performance: 784.589 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:19:11,105 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020346 Performance: 784.754 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-12 01:19:13,168 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020540 Performance: 784.898 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-12 01:19:14,018 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 171.69 -7144.2 18817 -25962 -25962 0.43942 0.41347 -0.11456 2.1349e+05 2023-02-12 01:19:16,052 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020517 Performance: 784.195 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 01:19:18,095 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.020579 Performance: 784.360 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:19:20,141 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020484 Performance: 784.521 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:19:22,200 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.021810 Performance: 784.668 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 01:19:24,263 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.020476 Performance: 784.809 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-12 01:19:24,935 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 169.8 -7216.9 18611 -25827 -25827 0.44845 0.4232 -0.12027 2.1649e+05 2023-02-12 01:19:26,960 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.020401 Performance: 784.306 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:19:29,002 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020397 Performance: 784.469 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:19:31,056 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020514 Performance: 784.620 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 01:19:33,129 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020512 Performance: 784.750 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-12 01:19:35,177 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020512 Performance: 784.904 ns/day 0.031 hours/ns 45.423 steps/s 2023-02-12 01:19:35,740 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 172.15 -7177.8 18868 -26046 -26046 0.45801 0.4228 -0.11479 2.1962e+05 2023-02-12 01:19:37,863 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020544 Performance: 784.419 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:19:39,907 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020470 Performance: 784.578 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:19:41,970 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020321 Performance: 784.717 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 01:19:44,083 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020294 Performance: 784.805 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-12 01:19:46,126 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020386 Performance: 784.962 ns/day 0.031 hours/ns 45.426 steps/s 2023-02-12 01:19:46,756 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 169.01 -7533.6 18524 -26058 -26058 0.46227 0.42934 -0.11662 2.2291e+05 2023-02-12 01:19:48,830 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.020398 Performance: 784.466 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:19:50,875 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020434 Performance: 784.621 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 01:19:52,958 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020389 Performance: 784.739 ns/day 0.031 hours/ns 45.413 steps/s 2023-02-12 01:19:55,001 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020383 Performance: 784.894 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-12 01:19:57,043 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020439 Performance: 785.050 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-12 01:19:57,707 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 169.1 -7511.8 18533 -26045 -26045 0.46818 0.43964 -0.11997 2.2594e+05 2023-02-12 01:19:59,739 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.020503 Performance: 784.568 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:20:01,786 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020624 Performance: 784.720 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 01:20:03,870 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020213 Performance: 784.834 ns/day 0.031 hours/ns 45.419 steps/s 2023-02-12 01:20:05,917 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020406 Performance: 784.983 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-12 01:20:07,961 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020471 Performance: 785.135 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 01:20:08,549 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 172.96 -6968.2 18957 -25925 -25925 0.47298 0.44749 -0.11732 2.2909e+05 2023-02-12 01:20:10,636 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020541 Performance: 784.679 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 01:20:12,698 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.020553 Performance: 784.813 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-12 01:20:14,764 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020571 Performance: 784.943 ns/day 0.031 hours/ns 45.425 steps/s 2023-02-12 01:20:16,811 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020473 Performance: 785.091 ns/day 0.031 hours/ns 45.433 steps/s 2023-02-12 01:20:18,856 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020494 Performance: 785.239 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 01:20:19,529 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 172.75 -7106.1 18934 -26040 -26040 0.47999 0.45374 -0.11841 2.3226e+05 2023-02-12 01:20:21,578 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020397 Performance: 784.745 ns/day 0.031 hours/ns 45.413 steps/s 2023-02-12 01:20:23,644 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020275 Performance: 784.873 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-12 01:20:25,709 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020584 Performance: 785.002 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 01:20:27,754 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.020378 Performance: 785.149 ns/day 0.031 hours/ns 45.437 steps/s 2023-02-12 01:20:29,799 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020510 Performance: 785.295 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-12 01:20:30,527 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 170.76 -7352.1 18716 -26068 -26068 0.48528 0.46582 -0.12016 2.3534e+05 2023-02-12 01:20:32,611 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.020413 Performance: 784.723 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 01:20:34,664 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020408 Performance: 784.862 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-12 01:20:36,725 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020387 Performance: 784.993 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 01:20:38,769 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020315 Performance: 785.139 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 01:20:40,834 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020373 Performance: 785.265 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 01:20:41,505 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 171.05 -7280.5 18747 -26028 -26028 0.49377 0.47603 -0.12523 2.3824e+05 2023-02-12 01:20:43,631 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020511 Performance: 784.714 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 01:20:45,696 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020343 Performance: 784.840 ns/day 0.031 hours/ns 45.419 steps/s 2023-02-12 01:20:47,738 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020390 Performance: 784.987 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-12 01:20:49,782 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020488 Performance: 785.131 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 01:20:51,843 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020429 Performance: 785.259 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 01:20:52,995 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 170.32 -7367 18668 -26034 -26034 0.50102 0.48012 -0.12719 2.4136e+05 2023-02-12 01:20:55,018 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020282 Performance: 784.371 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:20:57,060 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020324 Performance: 784.517 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:20:59,101 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.020346 Performance: 784.663 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 01:21:01,143 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020257 Performance: 784.809 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-12 01:21:03,205 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020453 Performance: 784.935 ns/day 0.031 hours/ns 45.424 steps/s 2023-02-12 01:21:03,641 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 170.45 -7470.3 18681 -26152 -26152 0.51387 0.49165 -0.12991 2.4436e+05 2023-02-12 01:21:05,903 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020716 Performance: 784.488 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:21:07,945 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020430 Performance: 784.632 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 01:21:09,988 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020414 Performance: 784.775 ns/day 0.031 hours/ns 45.415 steps/s 2023-02-12 01:21:12,028 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020444 Performance: 784.919 ns/day 0.031 hours/ns 45.424 steps/s 2023-02-12 01:21:14,098 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020435 Performance: 785.037 ns/day 0.031 hours/ns 45.430 steps/s 2023-02-12 01:21:14,776 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 171.76 -7192 18825 -26017 -26017 0.52475 0.49763 -0.12846 2.4749e+05 2023-02-12 01:21:16,800 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020458 Performance: 784.592 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 01:21:18,842 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.020437 Performance: 784.733 ns/day 0.031 hours/ns 45.413 steps/s 2023-02-12 01:21:20,889 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020394 Performance: 784.871 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-12 01:21:22,956 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020383 Performance: 784.990 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 01:21:25,000 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020406 Performance: 785.128 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 01:21:25,486 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 173.52 -6997.8 19018 -26016 -26016 0.5295 0.49923 -0.12579 2.5039e+05 2023-02-12 01:21:27,753 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020303 Performance: 784.644 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 01:21:29,796 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.020333 Performance: 784.783 ns/day 0.031 hours/ns 45.416 steps/s 2023-02-12 01:21:31,839 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020317 Performance: 784.922 ns/day 0.031 hours/ns 45.424 steps/s 2023-02-12 01:21:33,902 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020378 Performance: 785.043 ns/day 0.031 hours/ns 45.431 steps/s 2023-02-12 01:21:35,943 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020366 Performance: 785.181 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 01:21:36,654 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 171.75 -7124.3 18824 -25949 -25949 0.53592 0.50822 -0.12831 2.5335e+05 2023-02-12 01:21:38,680 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020623 Performance: 784.716 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 01:21:40,723 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020487 Performance: 784.854 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-12 01:21:42,788 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020293 Performance: 784.972 ns/day 0.031 hours/ns 45.427 steps/s 2023-02-12 01:21:44,836 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.020417 Performance: 785.104 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 01:21:46,884 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.020454 Performance: 785.236 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 01:21:47,617 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 171.71 -7133.7 18820 -25953 -25953 0.5446 0.51572 -0.13176 2.5633e+05 2023-02-12 01:21:49,643 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020429 Performance: 784.757 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-12 01:21:51,687 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020552 Performance: 784.892 ns/day 0.031 hours/ns 45.422 steps/s 2023-02-12 01:21:53,750 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.020511 Performance: 785.010 ns/day 0.031 hours/ns 45.429 steps/s 2023-02-12 01:21:55,799 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020632 Performance: 785.140 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 01:21:57,844 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020437 Performance: 785.272 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 01:21:58,273 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 171.07 -7397.8 18750 -26148 -26148 0.55007 0.51546 -0.13519 2.5921e+05 2023-02-12 01:22:00,516 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020391 Performance: 784.873 ns/day 0.031 hours/ns 45.421 steps/s 2023-02-12 01:22:02,582 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020425 Performance: 784.987 ns/day 0.031 hours/ns 45.428 steps/s 2023-02-12 01:22:04,626 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020419 Performance: 785.120 ns/day 0.031 hours/ns 45.435 steps/s 2023-02-12 01:22:06,670 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020485 Performance: 785.252 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 01:22:08,712 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020394 Performance: 785.385 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 01:22:09,400 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 170.82 -7206.2 18722 -25928 -25928 0.55138 0.51601 -0.13894 2.6218e+05 2023-02-12 01:22:11,429 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.020483 Performance: 784.952 ns/day 0.031 hours/ns 45.425 steps/s 2023-02-12 01:22:13,499 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020520 Performance: 785.062 ns/day 0.031 hours/ns 45.432 steps/s 2023-02-12 01:22:15,545 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020401 Performance: 785.191 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 01:22:17,589 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020394 Performance: 785.322 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 01:22:19,635 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020445 Performance: 785.450 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 01:22:20,224 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 170.47 -7303.1 18684 -25987 -25987 0.5582 0.51553 -0.13764 2.6532e+05 2023-02-12 01:22:22,345 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.022178 Performance: 785.027 ns/day 0.031 hours/ns 45.430 steps/s 2023-02-12 01:22:24,388 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020522 Performance: 785.158 ns/day 0.031 hours/ns 45.437 steps/s 2023-02-12 01:22:26,429 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020467 Performance: 785.290 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-12 01:22:28,472 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020336 Performance: 785.420 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 01:22:30,515 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020336 Performance: 785.549 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 01:22:30,985 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 170.61 -7388.7 18699 -26088 -26088 0.56655 0.52532 -0.14423 2.6823e+05 2023-02-12 01:22:33,211 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020334 Performance: 785.143 ns/day 0.031 hours/ns 45.436 steps/s 2023-02-12 01:22:35,257 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020522 Performance: 785.269 ns/day 0.031 hours/ns 45.444 steps/s 2023-02-12 01:22:37,302 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020450 Performance: 785.396 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 01:22:39,347 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020438 Performance: 785.522 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 01:22:41,389 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.020316 Performance: 785.649 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 01:22:42,075 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 171.62 -7483.4 18810 -26294 -26294 0.57055 0.53283 -0.14256 2.714e+05 2023-02-12 01:22:44,153 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020403 Performance: 785.193 ns/day 0.031 hours/ns 45.439 steps/s 2023-02-12 01:22:46,195 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020335 Performance: 785.321 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 01:22:48,239 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020404 Performance: 785.447 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 01:22:50,284 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020318 Performance: 785.572 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 01:22:52,347 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.022305 Performance: 785.681 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 01:22:53,223 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 170.67 -7275 18705 -25980 -25980 0.58419 0.541 -0.14241 2.7454e+05 2023-02-12 01:22:55,264 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020221 Performance: 785.107 ns/day 0.031 hours/ns 45.434 steps/s 2023-02-12 01:22:57,305 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020378 Performance: 785.234 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 01:22:59,349 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020499 Performance: 785.359 ns/day 0.031 hours/ns 45.449 steps/s 2023-02-12 01:23:01,390 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.020223 Performance: 785.486 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 01:23:03,458 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020533 Performance: 785.590 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 01:23:04,141 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 170.68 -7078.4 18707 -25785 -25785 0.58864 0.54915 -0.13942 2.7763e+05 2023-02-12 01:23:06,184 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020392 Performance: 785.174 ns/day 0.031 hours/ns 45.438 steps/s 2023-02-12 01:23:08,223 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020480 Performance: 785.302 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 01:23:10,261 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020350 Performance: 785.430 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 01:23:12,319 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.022170 Performance: 785.541 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 01:23:14,367 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020475 Performance: 785.661 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 01:23:15,050 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 170.61 -7384.7 18699 -26084 -26084 0.59053 0.55133 -0.13554 2.8067e+05 2023-02-12 01:23:17,074 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020487 Performance: 785.263 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 01:23:19,115 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020254 Performance: 785.388 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 01:23:21,158 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020466 Performance: 785.510 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 01:23:23,228 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020479 Performance: 785.612 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 01:23:25,274 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020567 Performance: 785.731 ns/day 0.031 hours/ns 45.471 steps/s 2023-02-12 01:23:25,971 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 171.99 -7281.4 18850 -26132 -26132 0.60211 0.55262 -0.13949 2.8375e+05 2023-02-12 01:23:27,999 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020455 Performance: 785.323 ns/day 0.031 hours/ns 45.447 steps/s 2023-02-12 01:23:30,041 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020370 Performance: 785.446 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 01:23:32,101 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020284 Performance: 785.554 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 01:23:34,176 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020377 Performance: 785.650 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 01:23:36,220 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020369 Performance: 785.769 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 01:23:37,045 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 169.48 -7485.1 18576 -26061 -26061 0.61163 0.55893 -0.13723 2.8684e+05 2023-02-12 01:23:39,096 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020323 Performance: 785.251 ns/day 0.031 hours/ns 45.443 steps/s 2023-02-12 01:23:41,139 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020341 Performance: 785.371 ns/day 0.031 hours/ns 45.450 steps/s 2023-02-12 01:23:43,208 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020389 Performance: 785.471 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 01:23:45,257 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020552 Performance: 785.586 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 01:23:47,301 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.020327 Performance: 785.704 ns/day 0.031 hours/ns 45.469 steps/s 2023-02-12 01:23:47,856 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 171.13 -7439.7 18756 -26196 -26196 0.62023 0.56324 -0.14062 2.899e+05 2023-02-12 01:23:50,020 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020324 Performance: 785.310 ns/day 0.031 hours/ns 45.446 steps/s 2023-02-12 01:23:52,065 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020269 Performance: 785.428 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 01:23:54,133 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020295 Performance: 785.527 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 01:23:56,178 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020314 Performance: 785.644 ns/day 0.031 hours/ns 45.465 steps/s 2023-02-12 01:23:58,222 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020281 Performance: 785.761 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-12 01:23:58,852 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 169.43 -7544.9 18570 -26115 -26115 0.62769 0.56883 -0.14182 2.9306e+05 2023-02-12 01:24:00,917 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020458 Performance: 785.389 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 01:24:02,984 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020404 Performance: 785.489 ns/day 0.031 hours/ns 45.457 steps/s 2023-02-12 01:24:05,028 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020312 Performance: 785.605 ns/day 0.031 hours/ns 45.463 steps/s 2023-02-12 01:24:07,071 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020500 Performance: 785.722 ns/day 0.031 hours/ns 45.470 steps/s 2023-02-12 01:24:09,116 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020300 Performance: 785.837 ns/day 0.031 hours/ns 45.477 steps/s 2023-02-12 01:24:09,754 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 9600 169.56 -7525 18584 -26109 -26109 0.63516 0.57416 -0.14328 2.9616e+05 2023-02-12 01:24:11,873 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020378 Performance: 785.422 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 01:24:13,958 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020405 Performance: 785.508 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 01:24:16,000 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020444 Performance: 785.624 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 01:24:18,044 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020408 Performance: 785.739 ns/day 0.031 hours/ns 45.471 steps/s 2023-02-12 01:24:20,103 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020494 Performance: 785.842 ns/day 0.031 hours/ns 45.477 steps/s 2023-02-12 01:24:20,521 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 170.95 -7239 18737 -25976 -25976 0.64057 0.58487 -0.14237 2.9931e+05 2023-02-12 01:24:22,836 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020370 Performance: 785.450 ns/day 0.031 hours/ns 45.454 steps/s 2023-02-12 01:24:24,912 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020302 Performance: 785.541 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 01:24:26,952 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020374 Performance: 785.657 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 01:24:28,992 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020478 Performance: 785.774 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 01:24:31,049 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020442 Performance: 785.878 ns/day 0.031 hours/ns 45.479 steps/s 2023-02-12 01:24:32,070 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 166.67 -7748.6 18268 -26016 -26016 0.64965 0.5936 -0.14128 3.0246e+05 2023-02-12 01:24:34,120 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020374 Performance: 785.244 ns/day 0.031 hours/ns 45.442 steps/s 2023-02-12 01:24:36,176 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020411 Performance: 785.349 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 01:24:38,217 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020453 Performance: 785.464 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 01:24:40,260 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020339 Performance: 785.577 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 01:24:42,336 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.022267 Performance: 785.666 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 01:24:43,032 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 170.42 -7291.4 18678 -25969 -25969 0.66179 0.59603 -0.14676 3.057e+05 2023-02-12 01:24:45,058 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020471 Performance: 785.290 ns/day 0.031 hours/ns 45.445 steps/s 2023-02-12 01:24:47,115 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020443 Performance: 785.393 ns/day 0.031 hours/ns 45.451 steps/s 2023-02-12 01:24:49,158 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020373 Performance: 785.506 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 01:24:51,202 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020446 Performance: 785.617 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 01:24:53,287 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.020452 Performance: 785.699 ns/day 0.031 hours/ns 45.469 steps/s 2023-02-12 01:24:53,945 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 170.39 -7360.5 18675 -26035 -26035 0.66808 0.60179 -0.14485 3.0875e+05 2023-02-12 01:24:55,978 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020298 Performance: 785.349 ns/day 0.031 hours/ns 45.448 steps/s 2023-02-12 01:24:58,021 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020420 Performance: 785.461 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 01:25:00,063 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020314 Performance: 785.573 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 01:25:02,105 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020378 Performance: 785.685 ns/day 0.031 hours/ns 45.468 steps/s 2023-02-12 01:25:04,183 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020319 Performance: 785.770 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 01:25:04,839 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 168.26 -7534.7 18441 -25976 -25976 0.68004 0.60732 -0.14946 3.1184e+05 2023-02-12 01:25:06,879 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020476 Performance: 785.420 ns/day 0.031 hours/ns 45.453 steps/s 2023-02-12 01:25:08,919 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020481 Performance: 785.533 ns/day 0.031 hours/ns 45.459 steps/s 2023-02-12 01:25:10,960 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020281 Performance: 785.644 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 01:25:13,030 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020404 Performance: 785.735 ns/day 0.031 hours/ns 45.471 steps/s 2023-02-12 01:25:15,085 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.022555 Performance: 785.836 ns/day 0.031 hours/ns 45.477 steps/s 2023-02-12 01:25:15,774 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 172.49 -7064 18906 -25970 -25970 0.68556 0.6171 -0.15685 3.1473e+05 2023-02-12 01:25:17,827 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020321 Performance: 785.457 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 01:25:19,871 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020312 Performance: 785.565 ns/day 0.031 hours/ns 45.461 steps/s 2023-02-12 01:25:21,914 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.020571 Performance: 785.674 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 01:25:23,983 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020291 Performance: 785.765 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 01:25:26,026 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020259 Performance: 785.874 ns/day 0.031 hours/ns 45.479 steps/s 2023-02-12 01:25:26,701 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 171.69 -7263.4 18817 -26081 -26081 0.69288 0.61997 -0.16115 3.1784e+05 2023-02-12 01:25:28,737 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020516 Performance: 785.519 ns/day 0.031 hours/ns 45.458 steps/s 2023-02-12 01:25:30,799 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020643 Performance: 785.614 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 01:25:32,866 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020452 Performance: 785.705 ns/day 0.031 hours/ns 45.469 steps/s 2023-02-12 01:25:34,918 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020344 Performance: 785.807 ns/day 0.031 hours/ns 45.475 steps/s 2023-02-12 01:25:36,970 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.020265 Performance: 785.908 ns/day 0.031 hours/ns 45.481 steps/s 2023-02-12 01:25:37,696 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 169.14 -7556.9 18538 -26095 -26095 0.69682 0.62503 -0.15903 3.2099e+05 2023-02-12 01:25:39,795 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020339 Performance: 785.478 ns/day 0.031 hours/ns 45.456 steps/s 2023-02-12 01:25:41,837 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020440 Performance: 785.586 ns/day 0.031 hours/ns 45.462 steps/s 2023-02-12 01:25:43,907 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020438 Performance: 785.675 ns/day 0.031 hours/ns 45.467 steps/s 2023-02-12 01:25:45,952 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020332 Performance: 785.780 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 01:25:47,996 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020509 Performance: 785.886 ns/day 0.031 hours/ns 45.480 steps/s 2023-02-12 01:25:48,782 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 169.66 -7490.5 18595 -26086 -26086 0.70613 0.6328 -0.15932 3.2405e+05 2023-02-12 01:25:50,819 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.021309 Performance: 785.462 ns/day 0.031 hours/ns 45.455 steps/s 2023-02-12 01:25:52,884 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020477 Performance: 785.553 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 01:25:54,926 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.020370 Performance: 785.660 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 01:25:56,969 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020531 Performance: 785.766 ns/day 0.031 hours/ns 45.473 steps/s 2023-02-12 01:25:59,011 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.020399 Performance: 785.872 ns/day 0.031 hours/ns 45.479 steps/s 2023-02-12 01:25:59,676 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 168.66 -7534.5 18485 -26020 -26020 0.71234 0.63952 -0.16248 3.2713e+05 2023-02-12 01:26:01,699 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020855 Performance: 785.542 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 01:26:03,775 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020450 Performance: 785.626 ns/day 0.031 hours/ns 45.464 steps/s 2023-02-12 01:26:05,823 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020437 Performance: 785.727 ns/day 0.031 hours/ns 45.470 steps/s 2023-02-12 01:26:07,864 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020381 Performance: 785.833 ns/day 0.031 hours/ns 45.476 steps/s 2023-02-12 01:26:09,905 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020386 Performance: 785.938 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 01:26:10,553 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 167.07 -7470.2 18312 -25782 -25782 0.7261 0.64297 -0.16044 3.301e+05 2023-02-12 01:26:12,683 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020625 Performance: 785.552 ns/day 0.031 hours/ns 45.460 steps/s 2023-02-12 01:26:14,733 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020523 Performance: 785.652 ns/day 0.031 hours/ns 45.466 steps/s 2023-02-12 01:26:16,788 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020324 Performance: 785.748 ns/day 0.031 hours/ns 45.472 steps/s 2023-02-12 01:26:18,823 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.020377 Performance: 785.856 ns/day 0.031 hours/ns 45.478 steps/s 2023-02-12 01:26:20,880 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.020450 Performance: 785.950 ns/day 0.031 hours/ns 45.483 steps/s 2023-02-12 01:26:21,561 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 10800 170.63 -7592 18701 -26293 -26293 0.73444 0.64914 -0.16241 3.3313e+05 2023-02-12 01:26:25,720 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020368 Performance: 784.209 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 01:26:27,762 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020279 Performance: 784.315 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:26:29,836 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020211 Performance: 784.400 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:26:31,877 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020290 Performance: 784.506 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:26:33,963 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020458 Performance: 784.582 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:26:34,713 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 167.9 -7683.3 18402 -26085 -26085 0.74237 0.65348 -0.16294 3.3626e+05 2023-02-12 01:26:36,777 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020583 Performance: 784.183 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-12 01:26:38,818 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020462 Performance: 784.289 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 01:26:40,859 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020467 Performance: 784.395 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:26:42,916 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020265 Performance: 784.489 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:26:44,955 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020457 Performance: 784.595 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 01:26:46,305 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 167.6 -7775.3 18369 -26144 -26144 0.75209 0.65748 -0.15879 3.3926e+05 2023-02-12 01:26:48,366 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020363 Performance: 783.815 ns/day 0.031 hours/ns 45.360 steps/s 2023-02-12 01:26:50,408 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.020316 Performance: 783.919 ns/day 0.031 hours/ns 45.366 steps/s 2023-02-12 01:26:52,465 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020596 Performance: 784.014 ns/day 0.031 hours/ns 45.371 steps/s 2023-02-12 01:26:54,503 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020446 Performance: 784.120 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-12 01:26:56,694 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020284 Performance: 784.129 ns/day 0.031 hours/ns 45.378 steps/s 2023-02-12 01:26:57,092 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 171.9 -7341.4 18840 -26182 -26182 0.76016 0.66442 -0.15953 3.423e+05 2023-02-12 01:26:59,411 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020344 Performance: 783.801 ns/day 0.031 hours/ns 45.359 steps/s 2023-02-12 01:27:01,449 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020345 Performance: 783.907 ns/day 0.031 hours/ns 45.365 steps/s 2023-02-12 01:27:03,522 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020395 Performance: 783.990 ns/day 0.031 hours/ns 45.370 steps/s 2023-02-12 01:27:05,563 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020441 Performance: 784.094 ns/day 0.031 hours/ns 45.376 steps/s 2023-02-12 01:27:07,599 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020471 Performance: 784.201 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 01:27:08,288 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 168.7 -7361.4 18490 -25852 -25852 0.76922 0.66644 -0.16901 3.4538e+05 2023-02-12 01:27:10,393 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020345 Performance: 783.827 ns/day 0.031 hours/ns 45.360 steps/s 2023-02-12 01:27:12,454 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020483 Performance: 783.917 ns/day 0.031 hours/ns 45.366 steps/s 2023-02-12 01:27:14,511 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020446 Performance: 784.010 ns/day 0.031 hours/ns 45.371 steps/s 2023-02-12 01:27:16,551 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020395 Performance: 784.114 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-12 01:27:18,593 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020421 Performance: 784.216 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 01:27:19,357 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 171.82 -7218.1 18831 -26050 -26050 0.77799 0.66985 -0.16847 3.4852e+05 2023-02-12 01:27:21,375 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020385 Performance: 783.852 ns/day 0.031 hours/ns 45.362 steps/s 2023-02-12 01:27:23,433 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020298 Performance: 783.944 ns/day 0.031 hours/ns 45.367 steps/s 2023-02-12 01:27:25,471 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020689 Performance: 784.048 ns/day 0.031 hours/ns 45.373 steps/s 2023-02-12 01:27:27,508 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020455 Performance: 784.153 ns/day 0.031 hours/ns 45.379 steps/s 2023-02-12 01:27:29,546 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020394 Performance: 784.256 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:27:30,275 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 170.59 -7202.9 18697 -25900 -25900 0.78202 0.67653 -0.17068 3.5166e+05 2023-02-12 01:27:32,391 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.021200 Performance: 783.856 ns/day 0.031 hours/ns 45.362 steps/s 2023-02-12 01:27:34,431 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020432 Performance: 783.958 ns/day 0.031 hours/ns 45.368 steps/s 2023-02-12 01:27:36,471 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020316 Performance: 784.061 ns/day 0.031 hours/ns 45.374 steps/s 2023-02-12 01:27:38,507 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020229 Performance: 784.164 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:27:40,546 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020390 Performance: 784.266 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 01:27:41,224 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 168.53 -7667.2 18471 -26138 -26138 0.79105 0.68412 -0.16626 3.5481e+05 2023-02-12 01:27:43,516 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020461 Performance: 783.793 ns/day 0.031 hours/ns 45.358 steps/s 2023-02-12 01:27:45,554 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020352 Performance: 783.896 ns/day 0.031 hours/ns 45.364 steps/s 2023-02-12 01:27:47,593 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020515 Performance: 783.997 ns/day 0.031 hours/ns 45.370 steps/s 2023-02-12 01:27:49,629 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020480 Performance: 784.101 ns/day 0.031 hours/ns 45.376 steps/s 2023-02-12 01:27:51,667 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020378 Performance: 784.202 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 01:27:52,429 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 169.53 -7444.3 18580 -26025 -26025 0.80182 0.6901 -0.1674 3.5798e+05 2023-02-12 01:27:54,456 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020336 Performance: 783.844 ns/day 0.031 hours/ns 45.361 steps/s 2023-02-12 01:27:56,501 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020226 Performance: 783.941 ns/day 0.031 hours/ns 45.367 steps/s 2023-02-12 01:27:58,545 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.020454 Performance: 784.039 ns/day 0.031 hours/ns 45.373 steps/s 2023-02-12 01:28:00,589 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.020496 Performance: 784.136 ns/day 0.031 hours/ns 45.378 steps/s 2023-02-12 01:28:02,653 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.020427 Performance: 784.222 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 01:28:03,295 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 169.51 -7410.7 18578 -25989 -25989 0.80906 0.6969 -0.1723 3.6087e+05 2023-02-12 01:28:05,384 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020399 Performance: 783.901 ns/day 0.031 hours/ns 45.365 steps/s 2023-02-12 01:28:07,444 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020330 Performance: 783.989 ns/day 0.031 hours/ns 45.370 steps/s 2023-02-12 01:28:09,501 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020472 Performance: 784.078 ns/day 0.031 hours/ns 45.375 steps/s 2023-02-12 01:28:11,540 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020425 Performance: 784.177 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-12 01:28:13,618 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020411 Performance: 784.253 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:28:14,123 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 170.99 -7324 18741 -26065 -26065 0.81639 0.70516 -0.17323 3.6382e+05 2023-02-12 01:28:16,431 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020480 Performance: 783.886 ns/day 0.031 hours/ns 45.364 steps/s 2023-02-12 01:28:18,471 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.020368 Performance: 783.985 ns/day 0.031 hours/ns 45.370 steps/s 2023-02-12 01:28:20,512 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020289 Performance: 784.083 ns/day 0.031 hours/ns 45.375 steps/s 2023-02-12 01:28:22,575 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020296 Performance: 784.167 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:28:24,615 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020251 Performance: 784.265 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 01:28:25,091 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 170.52 -7387.9 18689 -26077 -26077 0.82121 0.70884 -0.17583 3.6683e+05 2023-02-12 01:28:27,368 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020364 Performance: 783.937 ns/day 0.031 hours/ns 45.367 steps/s 2023-02-12 01:28:29,432 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020469 Performance: 784.021 ns/day 0.031 hours/ns 45.372 steps/s 2023-02-12 01:28:31,473 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020541 Performance: 784.118 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-12 01:28:33,533 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020400 Performance: 784.203 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 01:28:35,576 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020380 Performance: 784.298 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:28:36,152 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 169.93 -7478.9 18625 -26103 -26103 0.83228 0.71202 -0.17308 3.7007e+05 2023-02-12 01:28:38,302 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020296 Performance: 783.989 ns/day 0.031 hours/ns 45.370 steps/s 2023-02-12 01:28:40,343 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.022466 Performance: 784.085 ns/day 0.031 hours/ns 45.375 steps/s 2023-02-12 01:28:42,419 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020505 Performance: 784.160 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:28:44,461 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020280 Performance: 784.255 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:28:46,518 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020293 Performance: 784.342 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:28:47,216 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 170.72 -7412.1 18711 -26123 -26123 0.84031 0.71795 -0.17932 3.7316e+05 2023-02-12 01:28:49,238 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020318 Performance: 784.038 ns/day 0.031 hours/ns 45.373 steps/s 2023-02-12 01:28:51,296 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020427 Performance: 784.124 ns/day 0.031 hours/ns 45.378 steps/s 2023-02-12 01:28:53,356 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020417 Performance: 784.208 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 01:28:55,396 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020455 Performance: 784.304 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:28:57,453 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020356 Performance: 784.389 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:28:58,173 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 169.89 -7320.9 18620 -25941 -25941 0.84896 0.72543 -0.17944 3.762e+05 2023-02-12 01:29:00,211 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.020300 Performance: 784.066 ns/day 0.031 hours/ns 45.374 steps/s 2023-02-12 01:29:02,282 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.022037 Performance: 784.143 ns/day 0.031 hours/ns 45.379 steps/s 2023-02-12 01:29:04,329 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020481 Performance: 784.233 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-12 01:29:06,387 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020326 Performance: 784.318 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:29:08,428 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020464 Performance: 784.412 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:29:08,983 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 167.6 -7613.9 18369 -25983 -25983 0.85666 0.73006 -0.1854 3.7931e+05 2023-02-12 01:29:11,144 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.020388 Performance: 784.115 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-12 01:29:13,205 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020430 Performance: 784.198 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 01:29:15,246 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020342 Performance: 784.291 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 01:29:17,286 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.020323 Performance: 784.385 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:29:19,328 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020481 Performance: 784.478 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:29:20,056 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 172.4 -7167.8 18895 -26063 -26063 0.86332 0.73837 -0.18584 3.8247e+05 2023-02-12 01:29:22,080 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020458 Performance: 784.163 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:29:24,145 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020490 Performance: 784.242 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-12 01:29:26,187 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020362 Performance: 784.334 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:29:28,228 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.020371 Performance: 784.427 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:29:30,269 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020495 Performance: 784.519 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:29:30,931 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 169.39 -7456.6 18566 -26022 -26022 0.87392 0.74486 -0.18382 3.8557e+05 2023-02-12 01:29:32,994 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020526 Performance: 784.222 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 01:29:35,037 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020344 Performance: 784.313 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:29:37,082 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020458 Performance: 784.403 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:29:39,121 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020377 Performance: 784.496 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:29:41,164 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020447 Performance: 784.586 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:29:41,869 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 168.27 -7626.8 18443 -26070 -26070 0.87704 0.75113 -0.18812 3.8865e+05 2023-02-12 01:29:43,938 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020333 Performance: 784.263 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 01:29:45,983 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020479 Performance: 784.353 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:29:48,024 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020382 Performance: 784.444 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:29:50,070 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020303 Performance: 784.532 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:29:52,112 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020437 Performance: 784.622 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 01:29:52,715 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 167.19 -7789.9 18324 -26114 -26114 0.88275 0.75924 -0.19094 3.9183e+05 2023-02-12 01:29:54,808 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020507 Performance: 784.346 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:29:56,850 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.020369 Performance: 784.435 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:29:58,889 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020423 Performance: 784.527 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:30:00,930 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020515 Performance: 784.617 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 01:30:02,998 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020270 Performance: 784.692 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 01:30:03,754 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 172.06 -7209.1 18858 -26067 -26067 0.8894 0.77087 -0.19342 3.9488e+05 2023-02-12 01:30:05,774 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020250 Performance: 784.373 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:30:07,813 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020375 Performance: 784.464 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:30:09,858 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020407 Performance: 784.551 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:30:11,895 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020343 Performance: 784.643 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 01:30:13,964 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020295 Performance: 784.717 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 01:30:14,655 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 169.52 -7421.2 18580 -26001 -26001 0.89531 0.77742 -0.20153 3.982e+05 2023-02-12 01:30:16,674 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020361 Performance: 784.436 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:30:18,714 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020315 Performance: 784.526 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:30:20,754 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020411 Performance: 784.615 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 01:30:22,813 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020663 Performance: 784.694 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 01:30:24,854 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020382 Performance: 784.783 ns/day 0.031 hours/ns 45.416 steps/s 2023-02-12 01:30:25,552 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 168.66 -7592.3 18486 -26078 -26078 0.90847 0.78522 -0.2095 4.0133e+05 2023-02-12 01:30:27,582 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020511 Performance: 784.495 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:30:29,620 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020284 Performance: 784.585 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:30:31,662 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020585 Performance: 784.672 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 01:30:33,730 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020379 Performance: 784.745 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-12 01:30:35,770 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020344 Performance: 784.833 ns/day 0.031 hours/ns 45.419 steps/s 2023-02-12 01:30:36,580 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 169.39 -7532.8 18565 -26098 -26098 0.91557 0.7906 -0.21365 4.0449e+05 2023-02-12 01:30:38,616 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020450 Performance: 784.484 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:30:40,655 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020325 Performance: 784.572 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:30:42,719 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020416 Performance: 784.647 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 01:30:44,759 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020399 Performance: 784.735 ns/day 0.031 hours/ns 45.413 steps/s 2023-02-12 01:30:46,802 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020361 Performance: 784.821 ns/day 0.031 hours/ns 45.418 steps/s 2023-02-12 01:30:47,536 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 171.21 -7260 18765 -26025 -26025 0.92333 0.79635 -0.21815 4.076e+05 2023-02-12 01:30:49,573 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020438 Performance: 784.514 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:30:51,616 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020363 Performance: 784.600 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 01:30:53,681 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020371 Performance: 784.674 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 01:30:55,723 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020341 Performance: 784.759 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-12 01:30:57,766 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020215 Performance: 784.845 ns/day 0.031 hours/ns 45.419 steps/s 2023-02-12 01:30:58,521 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 170.23 -7539.2 18657 -26197 -26197 0.93262 0.8042 -0.22131 4.1059e+05 2023-02-12 01:31:00,552 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020401 Performance: 784.532 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:31:02,625 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020537 Performance: 784.601 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 01:31:04,669 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020359 Performance: 784.686 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 01:31:06,711 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020447 Performance: 784.771 ns/day 0.031 hours/ns 45.415 steps/s 2023-02-12 01:31:08,753 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020464 Performance: 784.856 ns/day 0.031 hours/ns 45.420 steps/s 2023-02-12 01:31:09,634 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 170.97 -7288 18738 -26026 -26026 0.93567 0.80926 -0.22182 4.1383e+05 2023-02-12 01:31:11,665 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020404 Performance: 784.479 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:31:13,736 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020484 Performance: 784.549 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:31:15,783 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.020516 Performance: 784.631 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 01:31:17,826 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020347 Performance: 784.716 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 01:31:19,869 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020428 Performance: 784.799 ns/day 0.031 hours/ns 45.417 steps/s 2023-02-12 01:31:21,108 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 168.99 -7807.6 18522 -26329 -26329 0.9434 0.81756 -0.22436 4.1688e+05 2023-02-12 01:31:23,282 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020459 Performance: 784.161 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:31:25,328 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020517 Performance: 784.244 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:31:27,370 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020515 Performance: 784.329 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:31:29,413 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020514 Performance: 784.413 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:31:31,457 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020410 Performance: 784.496 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:31:32,270 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 170.85 -7207.8 18726 -25934 -25934 0.95022 0.82481 -0.23453 4.199e+05 2023-02-12 01:31:34,295 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020352 Performance: 784.164 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:31:36,335 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020405 Performance: 784.250 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:31:38,373 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020268 Performance: 784.336 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:31:40,415 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.020399 Performance: 784.420 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:31:42,478 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020318 Performance: 784.493 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:31:43,216 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 164.6 -7960 18040 -26000 -26000 0.95659 0.82755 -0.23415 4.2316e+05 2023-02-12 01:31:45,266 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020491 Performance: 784.188 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-12 01:31:47,306 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020415 Performance: 784.274 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 01:31:49,347 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020469 Performance: 784.357 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:31:51,389 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.020357 Performance: 784.440 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:31:53,457 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020469 Performance: 784.510 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:31:54,209 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 171.9 -7340.3 18840 -26180 -26180 0.96525 0.83753 -0.23671 4.2612e+05 2023-02-12 01:31:56,231 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020357 Performance: 784.216 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 01:31:58,272 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020444 Performance: 784.299 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:32:00,313 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020461 Performance: 784.383 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:32:02,377 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.022127 Performance: 784.454 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:32:04,421 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020420 Performance: 784.536 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:32:04,998 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 170.5 -7363.8 18687 -26051 -26051 0.97853 0.84034 -0.24619 4.2913e+05 2023-02-12 01:32:07,121 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020319 Performance: 784.281 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 01:32:09,160 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020272 Performance: 784.365 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:32:11,203 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020410 Performance: 784.446 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:32:13,271 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.020369 Performance: 784.515 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:32:15,330 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020476 Performance: 784.588 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:32:16,142 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 170.19 -7526.1 18653 -26179 -26179 0.9895 0.85102 -0.24695 4.3212e+05 2023-02-12 01:32:18,172 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020450 Performance: 784.264 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 01:32:20,218 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020360 Performance: 784.343 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:32:22,277 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.022203 Performance: 784.416 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:32:24,328 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020324 Performance: 784.493 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:32:26,371 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020522 Performance: 784.574 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:32:26,984 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 169.42 -7473.7 18569 -26043 -26043 0.99046 0.85315 -0.24664 4.3513e+05 2023-02-12 01:32:29,004 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020368 Performance: 784.357 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:32:31,045 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020403 Performance: 784.438 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:32:33,112 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020515 Performance: 784.506 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:32:35,157 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020471 Performance: 784.585 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:32:37,204 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020375 Performance: 784.664 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 01:32:37,862 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 171.99 -7172.5 18850 -26023 -26023 0.99183 0.86066 -0.25228 4.3811e+05 2023-02-12 01:32:39,957 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.020547 Performance: 784.388 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:32:41,996 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020396 Performance: 784.470 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:32:44,063 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020365 Performance: 784.537 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:32:46,109 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020446 Performance: 784.616 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 01:32:48,151 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020325 Performance: 784.696 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 01:32:48,846 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 169.76 -7415.3 18606 -26021 -26021 0.99461 0.86302 -0.25322 4.4122e+05 2023-02-12 01:32:50,883 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020244 Performance: 784.432 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:32:52,948 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020497 Performance: 784.500 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:32:54,992 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020336 Performance: 784.579 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:32:57,034 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020485 Performance: 784.659 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 01:32:59,073 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.020327 Performance: 784.740 ns/day 0.031 hours/ns 45.413 steps/s 2023-02-12 01:32:59,666 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 171.91 -7152.8 18841 -25994 -25994 1 0.86968 -0.25839 4.4428e+05 2023-02-12 01:33:01,812 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020426 Performance: 784.474 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:33:03,900 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.022273 Performance: 784.531 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:33:05,956 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020433 Performance: 784.603 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 01:33:07,998 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020275 Performance: 784.682 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 01:33:10,040 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020480 Performance: 784.760 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-12 01:33:10,737 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 170.68 -7192.1 18707 -25899 -25899 1.0059 0.88154 -0.26005 4.4731e+05 2023-02-12 01:33:12,808 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020603 Performance: 784.483 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:33:14,874 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020566 Performance: 784.550 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:33:16,921 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020338 Performance: 784.626 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 01:33:18,964 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020381 Performance: 784.704 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 01:33:21,009 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020487 Performance: 784.780 ns/day 0.031 hours/ns 45.416 steps/s 2023-02-12 01:33:21,784 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 168.87 -7641.7 18508 -26150 -26150 1.0068 0.88832 -0.26508 4.5062e+05 2023-02-12 01:33:23,846 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020350 Performance: 784.471 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:33:25,887 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020427 Performance: 784.550 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:33:27,926 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020391 Performance: 784.629 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 01:33:29,968 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020484 Performance: 784.707 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 01:33:32,011 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020376 Performance: 784.784 ns/day 0.031 hours/ns 45.416 steps/s 2023-02-12 01:33:32,979 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 170.67 -7504 18705 -26209 -26209 1.014 0.89651 -0.26918 4.5359e+05 2023-02-12 01:33:35,018 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020312 Performance: 784.394 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:33:37,058 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.020297 Performance: 784.473 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:33:39,096 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020312 Performance: 784.553 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:33:41,139 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020359 Performance: 784.630 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 01:33:43,206 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.022191 Performance: 784.695 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 01:33:43,936 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 171.86 -7179.9 18836 -26016 -26016 1.0157 0.90397 -0.27042 4.5653e+05 2023-02-12 01:33:46,016 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020422 Performance: 784.403 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:33:48,055 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020443 Performance: 784.481 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:33:50,095 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020424 Performance: 784.559 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:33:52,145 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.021937 Performance: 784.632 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 01:33:54,224 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020430 Performance: 784.691 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 01:33:54,908 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 171.91 -7231.8 18842 -26074 -26074 1.0239 0.90969 -0.27344 4.5948e+05 2023-02-12 01:33:57,081 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020253 Performance: 784.379 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:33:59,118 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020472 Performance: 784.458 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:34:01,159 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020452 Performance: 784.535 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:34:03,234 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.022238 Performance: 784.595 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 01:34:05,288 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020409 Performance: 784.666 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 01:34:05,939 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 168.61 -7647.2 18480 -26127 -26127 1.0279 0.91495 -0.2667 4.6255e+05 2023-02-12 01:34:08,046 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020484 Performance: 784.402 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:34:10,085 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020468 Performance: 784.480 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:34:12,131 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.025096 Performance: 784.554 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:34:14,234 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020448 Performance: 784.601 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 01:34:16,276 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.020462 Performance: 784.677 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 01:34:16,927 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 172.19 -7080.9 18872 -25953 -25953 1.0321 0.92333 -0.27101 4.658e+05 2023-02-12 01:34:18,995 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.020394 Performance: 784.433 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:34:21,038 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020298 Performance: 784.508 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:34:23,098 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020390 Performance: 784.576 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:34:25,181 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020253 Performance: 784.632 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 01:34:27,224 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020278 Performance: 784.706 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 01:34:27,932 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 172.72 -7259 18930 -26189 -26189 1.0372 0.92862 -0.27289 4.6878e+05 2023-02-12 01:34:30,033 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020375 Performance: 784.422 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:34:32,073 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020424 Performance: 784.498 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:34:34,159 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020374 Performance: 784.553 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:34:36,204 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020525 Performance: 784.626 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 01:34:38,245 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020384 Performance: 784.701 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 01:34:38,817 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 170.33 -7340 18668 -26008 -26008 1.0395 0.93797 -0.27618 4.7168e+05 2023-02-12 01:34:40,987 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020345 Performance: 784.450 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:34:43,047 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.020425 Performance: 784.517 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:34:45,114 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020411 Performance: 784.580 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:34:47,173 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020446 Performance: 784.646 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 01:34:49,213 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020313 Performance: 784.721 ns/day 0.031 hours/ns 45.412 steps/s 2023-02-12 01:34:49,676 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 169.68 -7521.1 18597 -26118 -26118 1.0468 0.94744 -0.27678 4.7452e+05 2023-02-12 01:34:51,945 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020357 Performance: 784.476 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:34:54,029 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020392 Performance: 784.531 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:34:56,072 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020492 Performance: 784.605 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 01:34:58,115 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020399 Performance: 784.678 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 01:35:00,154 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020254 Performance: 784.753 ns/day 0.031 hours/ns 45.414 steps/s 2023-02-12 01:35:00,975 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 170.6 -7396.5 18698 -26095 -26095 1.0556 0.94592 -0.27758 4.7758e+05 2023-02-12 01:35:03,090 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.020405 Performance: 784.416 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:35:05,157 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020373 Performance: 784.478 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:35:07,201 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020461 Performance: 784.551 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:35:09,244 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020347 Performance: 784.624 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 01:35:11,285 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020382 Performance: 784.697 ns/day 0.031 hours/ns 45.411 steps/s 2023-02-12 01:35:12,121 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 169.42 -7228.6 18569 -25797 -25797 1.0663 0.95274 -0.27781 4.8067e+05 2023-02-12 01:35:14,205 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020326 Performance: 784.370 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:35:16,265 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020298 Performance: 784.435 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:35:18,307 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020303 Performance: 784.509 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:35:20,347 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020410 Performance: 784.582 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:35:22,404 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020464 Performance: 784.648 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 01:35:23,240 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 167.18 -7621.8 18324 -25945 -25945 1.0714 0.95455 -0.28207 4.8366e+05 2023-02-12 01:35:25,292 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020364 Performance: 784.338 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:35:27,329 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020355 Performance: 784.413 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:35:29,368 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020721 Performance: 784.487 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:35:31,408 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020468 Performance: 784.561 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:35:33,486 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020441 Performance: 784.617 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 01:35:34,395 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 167.8 -7661.1 18392 -26053 -26053 1.0784 0.95826 -0.27683 4.867e+05 2023-02-12 01:35:36,421 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.020233 Performance: 784.287 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 01:35:38,460 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020419 Performance: 784.360 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:35:40,499 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020215 Performance: 784.434 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:35:42,560 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020506 Performance: 784.498 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:35:44,622 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020511 Performance: 784.561 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:35:45,380 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 167.65 -7557.8 18375 -25932 -25932 1.0861 0.96316 -0.27887 4.8978e+05 2023-02-12 01:35:47,409 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020246 Performance: 784.299 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:35:49,449 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.020317 Performance: 784.372 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:35:51,487 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020323 Performance: 784.446 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:35:53,568 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020303 Performance: 784.500 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:35:55,609 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020424 Performance: 784.572 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:35:56,265 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 170.28 -7439.1 18663 -26102 -26102 1.0919 0.97122 -0.27815 4.9294e+05 2023-02-12 01:35:58,417 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020303 Performance: 784.303 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:36:00,461 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.020383 Performance: 784.374 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:36:02,519 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020504 Performance: 784.438 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:36:04,587 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020457 Performance: 784.498 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:36:06,628 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020435 Performance: 784.569 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:36:07,309 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 170.13 -7414.8 18646 -26061 -26061 1.0965 0.9795 -0.2807 4.9593e+05 2023-02-12 01:36:09,388 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020531 Performance: 784.323 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:36:11,450 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.020398 Performance: 784.385 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:36:13,534 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020371 Performance: 784.438 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:36:15,578 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020483 Performance: 784.508 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:36:17,619 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020468 Performance: 784.579 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:36:18,281 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 169.52 -7505.6 18580 -26085 -26085 1.1021 0.98882 -0.28053 4.9893e+05 2023-02-12 01:36:20,392 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020328 Performance: 784.328 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:36:22,449 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.020465 Performance: 784.392 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:36:24,556 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020286 Performance: 784.434 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:36:26,597 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020435 Performance: 784.505 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:36:28,634 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020367 Performance: 784.577 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:36:29,332 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 169.14 -7405.7 18538 -25944 -25944 1.1121 0.99044 -0.28411 5.0212e+05 2023-02-12 01:36:31,355 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020311 Performance: 784.351 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:36:33,538 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020442 Performance: 784.360 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:36:35,686 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020320 Performance: 784.384 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:36:37,729 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020423 Performance: 784.453 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:36:39,865 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020383 Performance: 784.482 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:36:40,535 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 171.82 -7193.8 18832 -26026 -26026 1.1166 1.0003 -0.28445 5.0523e+05 2023-02-12 01:36:42,632 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020412 Performance: 784.238 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-12 01:36:44,695 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.020384 Performance: 784.298 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:36:46,738 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020331 Performance: 784.368 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:36:48,778 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020362 Performance: 784.438 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:36:50,819 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.020399 Performance: 784.508 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:36:51,499 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 167.9 -7732.8 18402 -26135 -26135 1.1216 1.005 -0.29045 5.0839e+05 2023-02-12 01:36:53,554 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020410 Performance: 784.279 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 01:36:55,592 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020521 Performance: 784.350 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:36:57,639 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020284 Performance: 784.417 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:36:59,750 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020374 Performance: 784.457 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:37:01,798 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020466 Performance: 784.523 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:37:02,339 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 168.63 -7581.9 18482 -26064 -26064 1.1248 1.0123 -0.29678 5.1148e+05 2023-02-12 01:37:04,559 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020350 Performance: 784.284 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 01:37:06,600 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020372 Performance: 784.353 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:37:08,641 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020375 Performance: 784.423 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:37:10,681 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020301 Performance: 784.492 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:37:12,741 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020427 Performance: 784.553 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:37:13,456 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 167.3 -7591.6 18336 -25928 -25928 1.1333 1.0172 -0.29964 5.1472e+05 2023-02-12 01:37:15,498 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.020560 Performance: 784.316 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:37:17,543 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020501 Performance: 784.384 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:37:19,585 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020247 Performance: 784.452 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:37:21,628 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020337 Performance: 784.520 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:37:23,707 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020430 Performance: 784.573 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:37:24,465 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 170.17 -7390.2 18650 -26041 -26041 1.1443 1.0231 -0.3036 5.1772e+05 2023-02-12 01:37:26,499 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020344 Performance: 784.323 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:37:28,539 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020447 Performance: 784.392 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:37:30,580 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020288 Performance: 784.460 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:37:32,637 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020320 Performance: 784.522 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:37:34,705 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020329 Performance: 784.579 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:37:35,248 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 168.06 -7711.8 18419 -26131 -26131 1.1464 1.0303 -0.30046 5.208e+05 2023-02-12 01:37:37,441 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020303 Performance: 784.354 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:37:39,484 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.020366 Performance: 784.421 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:37:41,525 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020254 Performance: 784.489 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:37:43,604 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020479 Performance: 784.541 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:37:45,649 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.020386 Performance: 784.607 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 01:37:46,367 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 168.92 -7480.7 18514 -25995 -25995 1.1517 1.0346 -0.29975 5.2391e+05 2023-02-12 01:37:48,391 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020400 Performance: 784.381 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:37:50,435 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020236 Performance: 784.448 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:37:52,497 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020458 Performance: 784.507 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:37:54,559 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020449 Performance: 784.565 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:37:56,600 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020360 Performance: 784.633 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 01:37:57,077 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 167.87 -7625.9 18398 -26024 -26024 1.1596 1.0465 -0.29819 5.27e+05 2023-02-12 01:37:59,383 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020348 Performance: 784.391 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:38:01,423 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020476 Performance: 784.459 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:38:03,499 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020265 Performance: 784.512 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:38:05,539 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020425 Performance: 784.579 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:38:07,580 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020500 Performance: 784.646 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 01:38:08,308 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 169.93 -7294.3 18624 -25918 -25918 1.1628 1.0492 -0.29925 5.3026e+05 2023-02-12 01:38:10,333 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020312 Performance: 784.418 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:38:12,398 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020382 Performance: 784.475 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:38:14,463 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020482 Performance: 784.532 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:38:16,504 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020531 Performance: 784.598 ns/day 0.031 hours/ns 45.405 steps/s 2023-02-12 01:38:18,548 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020486 Performance: 784.663 ns/day 0.031 hours/ns 45.409 steps/s 2023-02-12 01:38:19,185 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 170.55 -7249.7 18693 -25942 -25942 1.1708 1.0599 -0.30668 5.3338e+05 2023-02-12 01:38:21,287 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020248 Performance: 784.443 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:38:23,372 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.022372 Performance: 784.491 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:38:25,413 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020498 Performance: 784.558 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:38:27,451 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020440 Performance: 784.625 ns/day 0.031 hours/ns 45.407 steps/s 2023-02-12 01:38:29,491 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020425 Performance: 784.691 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 01:38:30,367 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 168.55 -7600.7 18473 -26074 -26074 1.1785 1.0615 -0.31092 5.3649e+05 2023-02-12 01:38:32,520 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020393 Performance: 784.353 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:38:34,585 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020416 Performance: 784.410 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:38:36,626 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020271 Performance: 784.476 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:38:38,667 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020489 Performance: 784.541 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:38:40,707 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.020418 Performance: 784.608 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 01:38:41,177 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 169.4 -7473.4 18566 -26040 -26040 1.1826 1.0706 -0.31284 5.3975e+05 2023-02-12 01:38:43,480 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020366 Performance: 784.376 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:38:45,521 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020538 Performance: 784.442 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:38:47,559 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020417 Performance: 784.508 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:38:49,596 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020446 Performance: 784.575 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:38:51,633 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020353 Performance: 784.643 ns/day 0.031 hours/ns 45.408 steps/s 2023-02-12 01:38:52,261 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 168.59 -7374.9 18478 -25853 -25853 1.1849 1.0792 -0.32065 5.4301e+05 2023-02-12 01:38:54,373 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020382 Performance: 784.425 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:38:56,413 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020522 Performance: 784.491 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:38:58,452 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020266 Performance: 784.557 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:39:00,490 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020434 Performance: 784.623 ns/day 0.031 hours/ns 45.406 steps/s 2023-02-12 01:39:02,545 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020353 Performance: 784.683 ns/day 0.031 hours/ns 45.410 steps/s 2023-02-12 01:39:03,634 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 168.68 -7379.5 18487 -25867 -25867 1.1921 1.0904 -0.3255 5.4604e+05 2023-02-12 01:39:05,655 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020293 Performance: 784.318 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:39:07,690 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020399 Performance: 784.385 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:39:09,727 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020280 Performance: 784.452 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:39:11,762 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020351 Performance: 784.519 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:39:13,843 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020389 Performance: 784.568 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:39:15,444 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 170.86 -7362.1 18727 -26089 -26089 1.2008 1.0981 -0.32792 5.491e+05 2023-02-12 01:39:17,481 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020472 Performance: 783.994 ns/day 0.031 hours/ns 45.370 steps/s 2023-02-12 01:39:19,521 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.021279 Performance: 784.059 ns/day 0.031 hours/ns 45.374 steps/s 2023-02-12 01:39:21,561 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.020237 Performance: 784.125 ns/day 0.031 hours/ns 45.378 steps/s 2023-02-12 01:39:23,645 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020506 Performance: 784.172 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:39:25,685 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020410 Performance: 784.238 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-12 01:39:26,214 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 171.45 -7463.6 18791 -26254 -26254 1.206 1.103 -0.32867 5.5201e+05 2023-02-12 01:39:28,364 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020295 Performance: 784.049 ns/day 0.031 hours/ns 45.373 steps/s 2023-02-12 01:39:30,404 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020392 Performance: 784.114 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-12 01:39:32,463 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020373 Performance: 784.171 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:39:34,524 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020395 Performance: 784.228 ns/day 0.031 hours/ns 45.384 steps/s 2023-02-12 01:39:36,566 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020345 Performance: 784.291 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 01:39:37,260 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 172.1 -7179.3 18863 -26042 -26042 1.2121 1.1078 -0.33267 5.5519e+05 2023-02-12 01:39:39,330 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020383 Performance: 784.070 ns/day 0.031 hours/ns 45.374 steps/s 2023-02-12 01:39:41,372 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020321 Performance: 784.134 ns/day 0.031 hours/ns 45.378 steps/s 2023-02-12 01:39:43,448 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020352 Performance: 784.184 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-12 01:39:45,489 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020388 Performance: 784.248 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:39:47,527 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020435 Performance: 784.313 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:39:47,991 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 171.76 -7310.9 18825 -26136 -26136 1.2157 1.1184 -0.33672 5.5837e+05 2023-02-12 01:39:50,270 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020374 Performance: 784.101 ns/day 0.031 hours/ns 45.376 steps/s 2023-02-12 01:39:52,329 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.022062 Performance: 784.158 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:39:54,381 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020555 Performance: 784.217 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 01:39:56,470 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020506 Performance: 784.262 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 01:39:58,516 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020337 Performance: 784.324 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:39:59,207 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 169.55 -7413.2 18583 -25996 -25996 1.2215 1.13 -0.34131 5.615e+05 2023-02-12 01:40:01,247 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020315 Performance: 784.118 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-12 01:40:03,311 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020410 Performance: 784.172 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:40:05,395 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020492 Performance: 784.219 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 01:40:07,439 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020295 Performance: 784.281 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 01:40:09,477 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020346 Performance: 784.345 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:40:10,157 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 170.04 -7342.4 18636 -25979 -25979 1.2279 1.1372 -0.34173 5.6465e+05 2023-02-12 01:40:12,346 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.022163 Performance: 784.086 ns/day 0.031 hours/ns 45.375 steps/s 2023-02-12 01:40:14,447 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020480 Performance: 784.126 ns/day 0.031 hours/ns 45.378 steps/s 2023-02-12 01:40:16,494 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020553 Performance: 784.187 ns/day 0.031 hours/ns 45.381 steps/s 2023-02-12 01:40:18,537 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020351 Performance: 784.249 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:40:20,578 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.020533 Performance: 784.312 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:40:21,011 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 171.13 -7089.2 18756 -25845 -25845 1.234 1.1493 -0.33912 5.6772e+05 2023-02-12 01:40:23,308 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020420 Performance: 784.108 ns/day 0.031 hours/ns 45.377 steps/s 2023-02-12 01:40:25,371 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020520 Performance: 784.163 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:40:27,413 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020356 Performance: 784.225 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 01:40:29,456 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020393 Performance: 784.287 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 01:40:31,495 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020384 Performance: 784.350 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:40:32,092 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 165.96 -7979.7 18190 -26170 -26170 1.2432 1.1524 -0.34451 5.7073e+05 2023-02-12 01:40:34,181 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.022381 Performance: 784.165 ns/day 0.031 hours/ns 45.380 steps/s 2023-02-12 01:40:36,240 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.020541 Performance: 784.220 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 01:40:38,281 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020264 Performance: 784.283 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 01:40:40,321 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020384 Performance: 784.345 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:40:42,376 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020449 Performance: 784.402 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:40:42,823 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 171.41 -7387.5 18787 -26175 -26175 1.2479 1.1581 -0.34571 5.7379e+05 2023-02-12 01:40:45,119 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020174 Performance: 784.195 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 01:40:47,160 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020326 Performance: 784.257 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:40:49,200 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020364 Performance: 784.320 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:40:51,244 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020402 Performance: 784.380 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:40:53,306 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020262 Performance: 784.434 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:40:53,926 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 171.26 -7128.3 18770 -25898 -25898 1.253 1.1617 -0.34817 5.7693e+05 2023-02-12 01:40:56,092 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020348 Performance: 784.212 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 01:40:58,131 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020470 Performance: 784.274 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 01:41:00,175 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020518 Performance: 784.335 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:41:02,222 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.021934 Performance: 784.394 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:41:04,304 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.021816 Performance: 784.440 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:41:05,009 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 171.4 -7194.3 18786 -25980 -25980 1.2601 1.1715 -0.3569 5.7999e+05 2023-02-12 01:41:07,160 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020393 Performance: 784.193 ns/day 0.031 hours/ns 45.382 steps/s 2023-02-12 01:41:09,203 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020446 Performance: 784.254 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:41:11,421 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020257 Performance: 784.248 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:41:13,488 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.020509 Performance: 784.299 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:41:15,549 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020644 Performance: 784.353 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:41:16,011 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 170.05 -7385.7 18638 -26023 -26023 1.2688 1.1838 -0.35751 5.8314e+05 2023-02-12 01:41:18,132 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020425 Performance: 784.210 ns/day 0.031 hours/ns 45.383 steps/s 2023-02-12 01:41:20,170 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020203 Performance: 784.273 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 01:41:22,216 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.021948 Performance: 784.332 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:41:24,275 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.022068 Performance: 784.386 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:41:26,320 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020287 Performance: 784.445 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:41:26,990 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 169.32 -7439.6 18557 -25997 -25997 1.2727 1.1907 -0.36253 5.8616e+05 2023-02-12 01:41:29,020 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.021214 Performance: 784.259 ns/day 0.031 hours/ns 45.385 steps/s 2023-02-12 01:41:31,057 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020183 Performance: 784.321 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:41:33,119 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.020328 Performance: 784.373 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:41:35,180 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020415 Performance: 784.427 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:41:37,219 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020249 Performance: 784.488 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:41:37,923 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 169.21 -7428.9 18545 -25974 -25974 1.2766 1.1983 -0.36985 5.8937e+05 2023-02-12 01:41:39,963 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020255 Performance: 784.286 ns/day 0.031 hours/ns 45.387 steps/s 2023-02-12 01:41:42,002 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020373 Performance: 784.347 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:41:44,063 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020919 Performance: 784.400 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:41:46,120 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020419 Performance: 784.454 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:41:48,158 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020383 Performance: 784.515 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:41:48,718 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 169.79 -7276.4 18609 -25885 -25885 1.2788 1.2063 -0.36474 5.9256e+05 2023-02-12 01:41:51,034 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020308 Performance: 784.266 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 01:41:53,093 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020321 Performance: 784.319 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:41:55,157 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020323 Performance: 784.371 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:41:57,193 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020253 Performance: 784.432 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:41:59,229 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020225 Performance: 784.494 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:41:59,927 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 170.12 -7437.9 18645 -26083 -26083 1.2849 1.2143 -0.36653 5.958e+05 2023-02-12 01:42:01,953 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020348 Performance: 784.302 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:42:04,010 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020447 Performance: 784.356 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:42:06,072 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020476 Performance: 784.407 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:42:08,117 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020441 Performance: 784.466 ns/day 0.031 hours/ns 45.397 steps/s 2023-02-12 01:42:10,162 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020422 Performance: 784.523 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:42:10,743 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 167.15 -7888.1 18319 -26208 -26208 1.2879 1.2235 -0.36558 5.9899e+05 2023-02-12 01:42:12,937 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.020608 Performance: 784.314 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:42:15,002 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020160 Performance: 784.364 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:42:17,059 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020488 Performance: 784.418 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:42:19,102 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020463 Performance: 784.476 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:42:21,147 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020481 Performance: 784.534 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:42:21,788 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 168.45 -7554.5 18462 -26017 -26017 1.2943 1.2314 -0.36777 6.0211e+05 2023-02-12 01:42:23,868 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020492 Performance: 784.345 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:42:25,930 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020649 Performance: 784.396 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:42:27,987 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020303 Performance: 784.449 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:42:30,031 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.020308 Performance: 784.507 ns/day 0.031 hours/ns 45.400 steps/s 2023-02-12 01:42:32,073 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020549 Performance: 784.565 ns/day 0.031 hours/ns 45.403 steps/s 2023-02-12 01:42:32,768 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 170.06 -7389.7 18639 -26029 -26029 1.2986 1.2343 -0.36878 6.0519e+05 2023-02-12 01:42:35,097 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020511 Performance: 784.267 ns/day 0.031 hours/ns 45.386 steps/s 2023-02-12 01:42:37,139 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020260 Performance: 784.326 ns/day 0.031 hours/ns 45.389 steps/s 2023-02-12 01:42:39,181 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020369 Performance: 784.384 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:42:41,223 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020540 Performance: 784.442 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:42:43,284 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020431 Performance: 784.493 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:42:43,952 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 169.74 -7657.3 18604 -26261 -26261 1.3045 1.237 -0.37099 6.0827e+05 2023-02-12 01:42:46,028 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020571 Performance: 784.298 ns/day 0.031 hours/ns 45.388 steps/s 2023-02-12 01:42:48,070 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.020487 Performance: 784.356 ns/day 0.031 hours/ns 45.391 steps/s 2023-02-12 01:42:50,109 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.020469 Performance: 784.415 ns/day 0.031 hours/ns 45.394 steps/s 2023-02-12 01:42:52,157 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.021995 Performance: 784.471 ns/day 0.031 hours/ns 45.398 steps/s 2023-02-12 01:42:54,222 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.022086 Performance: 784.521 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:42:54,666 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 168.98 -7573 18521 -26094 -26094 1.3153 1.246 -0.37819 6.1147e+05 2023-02-12 01:42:56,942 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.020462 Performance: 784.335 ns/day 0.031 hours/ns 45.390 steps/s 2023-02-12 01:42:58,984 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.020336 Performance: 784.393 ns/day 0.031 hours/ns 45.393 steps/s 2023-02-12 01:43:01,046 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.020426 Performance: 784.443 ns/day 0.031 hours/ns 45.396 steps/s 2023-02-12 01:43:03,110 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020499 Performance: 784.493 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:43:05,168 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020413 Performance: 784.545 ns/day 0.031 hours/ns 45.402 steps/s 2023-02-12 01:43:05,834 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 170.08 -7116.4 18641 -25758 -25758 1.3271 1.2493 -0.38117 6.1476e+05 2023-02-12 01:43:07,855 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.020362 Performance: 784.372 ns/day 0.031 hours/ns 45.392 steps/s 2023-02-12 01:43:09,895 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.020246 Performance: 784.430 ns/day 0.031 hours/ns 45.395 steps/s 2023-02-12 01:43:11,939 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.020355 Performance: 784.487 ns/day 0.031 hours/ns 45.399 steps/s 2023-02-12 01:43:14,000 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.020382 Performance: 784.537 ns/day 0.031 hours/ns 45.401 steps/s 2023-02-12 01:43:16,062 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.020415 Performance: 784.587 ns/day 0.031 hours/ns 45.404 steps/s 2023-02-12 01:43:16,746 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 170.03 -7570.9 18635 -26206 -26206 1.3374 1.2602 -0.38943 6.1775e+05 2023-02-12 01:43:16,747 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:36:44.995977 Setup time: 00:00:01.856436 MD loop time: 00:36:43.139541