2023-02-14 13:07:03,051 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. 2023-02-14 13:07:03,052 INFO [configure_runtime.py:155] {rank 0/100} Attempting to parse config file out_tempseries_test/a=6.41/T=100/config.tomli as .toml 2023-02-14 13:07:03,059 INFO [configure_runtime.py:163] {rank 0/100} Successfully parsed out_tempseries_test/a=6.41/T=100/config.tomli as .toml file 2023-02-14 13:07:03,059 INFO [configure_runtime.py:167] {rank 0/100} Config: /cluster/work/users/samiransen23/559024/out_tempseries_test/a=6.41/T=100/config.tomli -------------------------------------------------- n_steps: 100000 time_step: 0.1 mesh_size: [200, 200, 200] sigma: 0 kappa: 1000000 box_size: [8.333, 8.333, 8.333] n_print: 100 tau: 0.01 start_temperature: 100 target_temperature: 100 mass: 39.948 hamiltonian: DefaultWithChi domain_decomposition: None integrator: velocity-verlet respa_inner: 1 file_name: /cluster/work/users/samiransen23/559024/out_tempseries_test/a=6.41/T=100/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/samiransen23/559024/hymd/__main__.py out_tempseries_test/a=6.41/T=100/config.tomli out_tempseries_test/a=6.41/T=100/input.h5 --logfile=log.txt --verbose 2 --seed 5 --velocity-output --destdir out_tempseries_test/a=6.41/T=100 target_pressure: P_L: None P_N: None bonds: angle_bonds: dihedrals: chi: W W: 1.0 K_coupl: 2023-02-14 13:07:03,243 WARNING [input_parser.py:1220] {rank 0/100} config.n_b not specified.Defaulting to 1 2023-02-14 13:07:03,258 INFO [thermostat.py:37] {rank 0/100} Initialized 8788 velocities, target kinetic energy: 10960.123940219999, actual kinetic energy generated: 10960.123418111802 2023-02-14 13:07:03,700 INFO [main.py:231]
{rank 0/100} pfft-python processor mesh: (10, 10) 2023-02-14 13:07:05,170 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 0 0 100 -27942 10960 -38902 -38902 -0.00046669 0.00045241 0.00057146 9.5243e-06 2023-02-14 13:07:05,170 INFO [main.py:609]
{rank 0/100} MD step = 1 2023-02-14 13:07:07,319 INFO [main.py:643]
{rank 0/100} MD step = 100 step time: 00:00:00.020542 Performance: 406.139 ns/day 0.059 hours/ns 47.007 steps/s 2023-02-14 13:07:07,581 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100 10 98.754 -20469 10824 -31293 -31293 -0.0025906 -0.00053336 0.0022287 32.805 2023-02-14 13:07:10,177 INFO [main.py:643]
{rank 0/100} MD step = 200 step time: 00:00:00.020470 Performance: 346.871 ns/day 0.069 hours/ns 40.147 steps/s 2023-02-14 13:07:10,704 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 200 20 100.72 -21754 11039 -32792 -32792 -0.0011048 -0.0010667 0.0023239 22.207 2023-02-14 13:07:12,787 INFO [main.py:643]
{rank 0/100} MD step = 300 step time: 00:00:00.020279 Performance: 341.454 ns/day 0.070 hours/ns 39.520 steps/s 2023-02-14 13:07:13,591 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 300 30 100.31 -22975 10994 -33969 -33969 -0.00041431 -0.00027621 0.0027049 40.52 2023-02-14 13:07:15,611 INFO [main.py:643]
{rank 0/100} MD step = 400 step time: 00:00:00.020451 Performance: 331.834 ns/day 0.072 hours/ns 38.407 steps/s 2023-02-14 13:07:15,945 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 400 40 98.872 -23653 10836 -34489 -34489 0.00045717 0.00024763 0.0019049 74.411 2023-02-14 13:07:18,263 INFO [main.py:643]
{rank 0/100} MD step = 500 step time: 00:00:00.020281 Performance: 330.615 ns/day 0.073 hours/ns 38.266 steps/s 2023-02-14 13:07:18,927 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 500 50 99.151 -23981 10867 -34848 -34848 0.0021716 0.0022287 0.0012572 101.69 2023-02-14 13:07:20,963 INFO [main.py:643]
{rank 0/100} MD step = 600 step time: 00:00:00.020292 Performance: 328.789 ns/day 0.073 hours/ns 38.054 steps/s 2023-02-14 13:07:21,521 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 600 60 99.4 -24189 10894 -35083 -35083 0.0027621 0.0042479 5.7146e-05 145.17 2023-02-14 13:07:23,569 INFO [main.py:643]
{rank 0/100} MD step = 700 step time: 00:00:00.021117 Performance: 329.197 ns/day 0.073 hours/ns 38.101 steps/s 2023-02-14 13:07:24,141 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 700 70 100.13 -24370 10975 -35345 -35345 0.0036193 0.0042288 0.00091434 169.63 2023-02-14 13:07:26,170 INFO [main.py:643]
{rank 0/100} MD step = 800 step time: 00:00:00.020508 Performance: 329.564 ns/day 0.073 hours/ns 38.144 steps/s 2023-02-14 13:07:26,467 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 800 80 100.22 -24440 10984 -35423 -35423 0.0045241 0.004155 -0.00064766 195.41 2023-02-14 13:07:28,727 INFO [main.py:643]
{rank 0/100} MD step = 900 step time: 00:00:00.020522 Performance: 330.468 ns/day 0.073 hours/ns 38.249 steps/s 2023-02-14 13:07:29,305 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 900 90 101.15 -24158 11086 -35244 -35244 0.0047765 0.0035812 0.00060003 251.86 2023-02-14 13:07:31,347 INFO [main.py:643]
{rank 0/100} MD step = 1000 step time: 00:00:00.020239 Performance: 330.391 ns/day 0.073 hours/ns 38.240 steps/s 2023-02-14 13:07:31,759 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1000 100 99.426 -24258 10897 -35155 -35155 0.0060384 0.0041145 0.00068575 282.55 2023-02-14 13:07:33,944 INFO [main.py:643]
{rank 0/100} MD step = 1100 step time: 00:00:00.020400 Performance: 330.604 ns/day 0.073 hours/ns 38.264 steps/s 2023-02-14 13:07:34,648 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1100 110 100.65 -24344 11032 -35376 -35376 0.0070099 0.0046384 0.001212 336.31 2023-02-14 13:07:36,684 INFO [main.py:643]
{rank 0/100} MD step = 1200 step time: 00:00:00.020519 Performance: 329.275 ns/day 0.073 hours/ns 38.111 steps/s 2023-02-14 13:07:37,253 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1200 120 100.24 -24427 10987 -35414 -35414 0.0091624 0.0061718 0.00040955 361.02 2023-02-14 13:07:39,272 INFO [main.py:643]
{rank 0/100} MD step = 1300 step time: 00:00:00.020480 Performance: 329.625 ns/day 0.073 hours/ns 38.151 steps/s 2023-02-14 13:07:39,643 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1300 130 101.03 -24209 11074 -35282 -35282 0.010572 0.0071623 0.0013334 397.03 2023-02-14 13:07:41,950 INFO [main.py:643]
{rank 0/100} MD step = 1400 step time: 00:00:00.020425 Performance: 329.115 ns/day 0.073 hours/ns 38.092 steps/s 2023-02-14 13:07:42,930 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1400 140 99.596 -24385 10916 -35301 -35301 0.012496 0.0081909 7.6195e-05 428.47 2023-02-14 13:07:45,166 INFO [main.py:643]
{rank 0/100} MD step = 1500 step time: 00:00:00.020634 Performance: 324.252 ns/day 0.074 hours/ns 37.529 steps/s 2023-02-14 13:07:50,490 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1500 150 101.62 -24443 11138 -35580 -35580 0.014077 0.0080766 -0.00011429 453.05 2023-02-14 13:07:52,512 INFO [main.py:643]
{rank 0/100} MD step = 1600 step time: 00:00:00.020472 Performance: 292.186 ns/day 0.082 hours/ns 33.818 steps/s 2023-02-14 13:07:53,050 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1600 160 99.854 -24260 10944 -35205 -35205 0.016763 0.0078481 0.00026668 500.25 2023-02-14 13:07:55,163 INFO [main.py:643]
{rank 0/100} MD step = 1700 step time: 00:00:00.020226 Performance: 293.977 ns/day 0.082 hours/ns 34.025 steps/s 2023-02-14 13:07:55,537 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1700 170 99.205 -24341 10873 -35214 -35214 0.01823 0.0091053 0.00030478 528 2023-02-14 13:07:57,738 INFO [main.py:643]
{rank 0/100} MD step = 1800 step time: 00:00:00.020484 Performance: 296.010 ns/day 0.081 hours/ns 34.260 steps/s 2023-02-14 13:07:58,038 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1800 180 99.695 -24512 10927 -35439 -35439 0.019115 0.0091719 0.00020954 553.59 2023-02-14 13:08:00,287 INFO [main.py:643]
{rank 0/100} MD step = 1900 step time: 00:00:00.020496 Performance: 297.997 ns/day 0.081 hours/ns 34.490 steps/s 2023-02-14 13:08:00,694 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 1900 190 99.787 -24430 10937 -35366 -35366 0.019734 0.01082 0.00010953 599.24 2023-02-14 13:08:02,909 INFO [main.py:643]
{rank 0/100} MD step = 2000 step time: 00:00:00.022062 Performance: 299.431 ns/day 0.080 hours/ns 34.656 steps/s 2023-02-14 13:08:03,473 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2000 200 99.124 -24434 10864 -35299 -35299 0.020363 0.011277 0.00073337 641.74 2023-02-14 13:08:05,514 INFO [main.py:643]
{rank 0/100} MD step = 2100 step time: 00:00:00.020388 Performance: 300.822 ns/day 0.080 hours/ns 34.817 steps/s 2023-02-14 13:08:05,954 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2100 210 101.76 -24288 11153 -35441 -35441 0.021163 0.010401 0.00034288 667.28 2023-02-14 13:08:08,098 INFO [main.py:643]
{rank 0/100} MD step = 2200 step time: 00:00:00.020291 Performance: 302.198 ns/day 0.079 hours/ns 34.977 steps/s 2023-02-14 13:08:08,588 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2200 220 101.3 -24089 11103 -35191 -35191 0.023163 0.010134 0.00030954 738.03 2023-02-14 13:08:10,710 INFO [main.py:643]
{rank 0/100} MD step = 2300 step time: 00:00:00.020515 Performance: 303.337 ns/day 0.079 hours/ns 35.108 steps/s 2023-02-14 13:08:11,283 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2300 230 101.11 -24141 11082 -35223 -35223 0.025373 0.01181 0.00040002 770.09 2023-02-14 13:08:13,346 INFO [main.py:643]
{rank 0/100} MD step = 2400 step time: 00:00:00.020558 Performance: 304.283 ns/day 0.079 hours/ns 35.218 steps/s 2023-02-14 13:08:14,878 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2400 240 98.932 -24396 10843 -35240 -35240 0.027506 0.012991 0.0014858 794.01 2023-02-14 13:08:16,909 INFO [main.py:643]
{rank 0/100} MD step = 2500 step time: 00:00:00.020274 Performance: 301.212 ns/day 0.080 hours/ns 34.863 steps/s 2023-02-14 13:08:17,395 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2500 250 100.07 -24287 10968 -35255 -35255 0.02804 0.01301 0.0021906 833.03 2023-02-14 13:08:19,533 INFO [main.py:643]
{rank 0/100} MD step = 2600 step time: 00:00:00.020411 Performance: 302.205 ns/day 0.079 hours/ns 34.977 steps/s 2023-02-14 13:08:20,109 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2600 260 99.04 -24467 10855 -35322 -35322 0.029468 0.013067 0.0021144 858.73 2023-02-14 13:08:22,126 INFO [main.py:643]
{rank 0/100} MD step = 2700 step time: 00:00:00.020329 Performance: 303.246 ns/day 0.079 hours/ns 35.098 steps/s 2023-02-14 13:08:22,634 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2700 270 100.25 -24249 10987 -35236 -35236 0.030311 0.013706 0.0018287 876.18 2023-02-14 13:08:24,785 INFO [main.py:643]
{rank 0/100} MD step = 2800 step time: 00:00:00.020215 Performance: 303.972 ns/day 0.079 hours/ns 35.182 steps/s 2023-02-14 13:08:25,457 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2800 280 100.66 -24193 11032 -35225 -35225 0.031545 0.014934 0.0011048 941.32 2023-02-14 13:08:27,480 INFO [main.py:643]
{rank 0/100} MD step = 2900 step time: 00:00:00.020337 Performance: 304.515 ns/day 0.079 hours/ns 35.245 steps/s 2023-02-14 13:08:28,010 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 2900 290 99.601 -24581 10916 -35498 -35498 0.032611 0.014201 0.00083814 984.21 2023-02-14 13:08:30,055 INFO [main.py:643]
{rank 0/100} MD step = 3000 step time: 00:00:00.020403 Performance: 305.456 ns/day 0.079 hours/ns 35.354 steps/s 2023-02-14 13:08:30,640 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3000 300 100.79 -24348 11046 -35394 -35394 0.033045 0.01421 0.0010096 1031.7 2023-02-14 13:08:32,725 INFO [main.py:643]
{rank 0/100} MD step = 3100 step time: 00:00:00.020575 Performance: 306.011 ns/day 0.078 hours/ns 35.418 steps/s 2023-02-14 13:08:33,169 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3100 310 99.916 -24390 10951 -35341 -35341 0.033888 0.015925 0.0023716 1069 2023-02-14 13:08:35,278 INFO [main.py:643]
{rank 0/100} MD step = 3200 step time: 00:00:00.020435 Performance: 306.929 ns/day 0.078 hours/ns 35.524 steps/s 2023-02-14 13:08:35,806 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3200 320 99.063 -24339 10857 -35197 -35197 0.035278 0.017601 0.0030478 1087.8 2023-02-14 13:08:37,870 INFO [main.py:643]
{rank 0/100} MD step = 3300 step time: 00:00:00.020434 Performance: 307.668 ns/day 0.078 hours/ns 35.610 steps/s 2023-02-14 13:08:38,322 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3300 330 100.23 -24238 10985 -35223 -35223 0.037069 0.017982 0.0028002 1112.4 2023-02-14 13:08:40,469 INFO [main.py:643]
{rank 0/100} MD step = 3400 step time: 00:00:00.020400 Performance: 308.342 ns/day 0.078 hours/ns 35.688 steps/s 2023-02-14 13:08:40,976 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3400 340 99.467 -24294 10902 -35196 -35196 0.038574 0.018477 0.002343 1167.4 2023-02-14 13:08:43,075 INFO [main.py:643]
{rank 0/100} MD step = 3500 step time: 00:00:00.021743 Performance: 308.959 ns/day 0.078 hours/ns 35.759 steps/s 2023-02-14 13:08:43,415 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3500 350 101.3 -23969 11103 -35072 -35072 0.039593 0.019544 0.0024763 1208 2023-02-14 13:08:45,671 INFO [main.py:643]
{rank 0/100} MD step = 3600 step time: 00:00:00.020426 Performance: 309.576 ns/day 0.078 hours/ns 35.831 steps/s 2023-02-14 13:08:46,090 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3600 360 101.11 -24191 11082 -35273 -35273 0.040526 0.019915 0.0030573 1248.4 2023-02-14 13:08:48,240 INFO [main.py:643]
{rank 0/100} MD step = 3700 step time: 00:00:00.020526 Performance: 310.244 ns/day 0.077 hours/ns 35.908 steps/s 2023-02-14 13:08:48,803 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3700 370 99.843 -24135 10943 -35078 -35078 0.040717 0.019506 0.0032002 1303.2 2023-02-14 13:08:50,819 INFO [main.py:643]
{rank 0/100} MD step = 3800 step time: 00:00:00.020319 Performance: 310.847 ns/day 0.077 hours/ns 35.978 steps/s 2023-02-14 13:08:51,379 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3800 380 100.91 -23971 11060 -35031 -35031 0.042993 0.020877 0.0031287 1342.4 2023-02-14 13:08:53,424 INFO [main.py:643]
{rank 0/100} MD step = 3900 step time: 00:00:00.020412 Performance: 311.350 ns/day 0.077 hours/ns 36.036 steps/s 2023-02-14 13:08:53,754 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 3900 390 99.884 -24208 10947 -35155 -35155 0.043564 0.020439 0.002562 1359.5 2023-02-14 13:08:56,024 INFO [main.py:643]
{rank 0/100} MD step = 4000 step time: 00:00:00.020396 Performance: 311.842 ns/day 0.077 hours/ns 36.093 steps/s 2023-02-14 13:08:56,461 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4000 400 99.659 -24377 10923 -35300 -35300 0.043507 0.021096 0.0019049 1400.4 2023-02-14 13:08:58,587 INFO [main.py:643]
{rank 0/100} MD step = 4100 step time: 00:00:00.020329 Performance: 312.411 ns/day 0.077 hours/ns 36.159 steps/s 2023-02-14 13:08:59,124 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4100 410 99.766 -24415 10935 -35349 -35349 0.045236 0.021335 0.003124 1447.5 2023-02-14 13:09:01,157 INFO [main.py:643]
{rank 0/100} MD step = 4200 step time: 00:00:00.020528 Performance: 312.939 ns/day 0.077 hours/ns 36.220 steps/s 2023-02-14 13:09:01,743 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4200 420 99.591 -24241 10915 -35156 -35156 0.044955 0.021163 0.0035431 1503.4 2023-02-14 13:09:03,793 INFO [main.py:643]
{rank 0/100} MD step = 4300 step time: 00:00:00.020454 Performance: 313.268 ns/day 0.077 hours/ns 36.258 steps/s 2023-02-14 13:09:04,414 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4300 430 99.285 -24332 10882 -35214 -35214 0.04566 0.022211 0.0048288 1534.1 2023-02-14 13:09:06,457 INFO [main.py:643]
{rank 0/100} MD step = 4400 step time: 00:00:00.020388 Performance: 313.510 ns/day 0.077 hours/ns 36.286 steps/s 2023-02-14 13:09:07,057 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4400 440 99.104 -24402 10862 -35264 -35264 0.046612 0.023268 0.0053432 1579.7 2023-02-14 13:09:09,253 INFO [main.py:643]
{rank 0/100} MD step = 4500 step time: 00:00:00.020592 Performance: 313.410 ns/day 0.077 hours/ns 36.274 steps/s 2023-02-14 13:09:10,223 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4500 450 101.23 -23927 11095 -35021 -35021 0.046555 0.023506 0.0048003 1607.5 2023-02-14 13:09:12,366 INFO [main.py:643]
{rank 0/100} MD step = 4600 step time: 00:00:00.020421 Performance: 312.530 ns/day 0.077 hours/ns 36.172 steps/s 2023-02-14 13:09:12,932 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4600 460 98.795 -24302 10828 -35130 -35130 0.047212 0.023516 0.0045717 1638.5 2023-02-14 13:09:15,042 INFO [main.py:643]
{rank 0/100} MD step = 4700 step time: 00:00:00.020555 Performance: 312.744 ns/day 0.077 hours/ns 36.197 steps/s 2023-02-14 13:09:15,634 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4700 470 99.947 -24353 10954 -35308 -35308 0.047069 0.024268 0.0046765 1662.7 2023-02-14 13:09:17,715 INFO [main.py:643]
{rank 0/100} MD step = 4800 step time: 00:00:00.020465 Performance: 312.956 ns/day 0.077 hours/ns 36.222 steps/s 2023-02-14 13:09:18,674 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4800 480 99.143 -24523 10866 -35389 -35389 0.048574 0.026659 0.003924 1708.3 2023-02-14 13:09:20,731 INFO [main.py:643]
{rank 0/100} MD step = 4900 step time: 00:00:00.020355 Performance: 312.367 ns/day 0.077 hours/ns 36.154 steps/s 2023-02-14 13:09:21,236 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 4900 490 99.903 -24247 10950 -35197 -35197 0.049217 0.026611 0.0048003 1745.7 2023-02-14 13:09:23,383 INFO [main.py:643]
{rank 0/100} MD step = 5000 step time: 00:00:00.020388 Performance: 312.623 ns/day 0.077 hours/ns 36.183 steps/s 2023-02-14 13:09:24,297 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5000 500 101.28 -24211 11100 -35311 -35311 0.049641 0.027535 0.0049527 1778.9 2023-02-14 13:09:26,438 INFO [main.py:643]
{rank 0/100} MD step = 5100 step time: 00:00:00.020407 Performance: 311.979 ns/day 0.077 hours/ns 36.109 steps/s 2023-02-14 13:09:28,074 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5100 510 99.005 -24417 10851 -35268 -35268 0.051236 0.028978 0.0049146 1818.9 2023-02-14 13:09:30,518 INFO [main.py:643]
{rank 0/100} MD step = 5200 step time: 00:00:00.020324 Performance: 309.167 ns/day 0.078 hours/ns 35.783 steps/s 2023-02-14 13:09:31,385 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5200 520 99.91 -24389 10950 -35339 -35339 0.05246 0.029221 0.0052003 1855.3 2023-02-14 13:09:33,502 INFO [main.py:643]
{rank 0/100} MD step = 5300 step time: 00:00:00.020545 Performance: 308.772 ns/day 0.078 hours/ns 35.738 steps/s 2023-02-14 13:09:34,063 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5300 530 100.45 -24348 11010 -35358 -35358 0.053784 0.029406 0.0039336 1888.3 2023-02-14 13:09:36,101 INFO [main.py:643]
{rank 0/100} MD step = 5400 step time: 00:00:00.020404 Performance: 309.178 ns/day 0.078 hours/ns 35.785 steps/s 2023-02-14 13:09:36,742 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5400 540 99.741 -24539 10932 -35471 -35471 0.054708 0.029078 0.0031907 1896.6 2023-02-14 13:09:38,770 INFO [main.py:643]
{rank 0/100} MD step = 5500 step time: 00:00:00.020465 Performance: 309.431 ns/day 0.078 hours/ns 35.814 steps/s 2023-02-14 13:09:39,668 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5500 550 100.9 -24195 11059 -35253 -35253 0.055241 0.028916 0.0037431 1958.2 2023-02-14 13:09:41,816 INFO [main.py:643]
{rank 0/100} MD step = 5600 step time: 00:00:00.020437 Performance: 308.930 ns/day 0.078 hours/ns 35.756 steps/s 2023-02-14 13:09:42,334 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5600 560 100.19 -24165 10981 -35146 -35146 0.055051 0.030649 0.0015239 2005.2 2023-02-14 13:09:44,433 INFO [main.py:643]
{rank 0/100} MD step = 5700 step time: 00:00:00.020291 Performance: 309.279 ns/day 0.078 hours/ns 35.796 steps/s 2023-02-14 13:09:44,990 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5700 570 100.01 -24469 10961 -35430 -35430 0.056834 0.030706 0.00019049 2032.6 2023-02-14 13:09:47,048 INFO [main.py:643]
{rank 0/100} MD step = 5800 step time: 00:00:00.020359 Performance: 309.620 ns/day 0.078 hours/ns 35.836 steps/s 2023-02-14 13:09:47,424 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5800 580 100.81 -24068 11049 -35118 -35118 0.057051 0.030506 0.0003524 2079.5 2023-02-14 13:09:49,632 INFO [main.py:643]
{rank 0/100} MD step = 5900 step time: 00:00:00.020378 Performance: 310.008 ns/day 0.077 hours/ns 35.881 steps/s 2023-02-14 13:09:50,166 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 5900 590 100.21 -24383 10983 -35366 -35366 0.058156 0.030306 0.0010001 2087.7 2023-02-14 13:09:52,333 INFO [main.py:643]
{rank 0/100} MD step = 6000 step time: 00:00:00.020481 Performance: 310.169 ns/day 0.077 hours/ns 35.899 steps/s 2023-02-14 13:09:52,655 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6000 600 99.28 -24689 10881 -35570 -35570 0.059165 0.031811 0.002362 2141.8 2023-02-14 13:09:54,935 INFO [main.py:643]
{rank 0/100} MD step = 6100 step time: 00:00:00.020480 Performance: 310.504 ns/day 0.077 hours/ns 35.938 steps/s 2023-02-14 13:09:55,466 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6100 610 101.44 -24318 11118 -35436 -35436 0.059818 0.031745 0.0028573 2176.7 2023-02-14 13:09:57,585 INFO [main.py:643]
{rank 0/100} MD step = 6200 step time: 00:00:00.020432 Performance: 310.743 ns/day 0.077 hours/ns 35.966 steps/s 2023-02-14 13:09:58,135 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6200 620 100.8 -24022 11048 -35070 -35070 0.060089 0.03143 0.0025525 2248.1 2023-02-14 13:10:00,268 INFO [main.py:643]
{rank 0/100} MD step = 6300 step time: 00:00:00.020236 Performance: 310.916 ns/day 0.077 hours/ns 35.986 steps/s 2023-02-14 13:10:00,786 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6300 630 102.24 -24137 11206 -35343 -35343 0.062099 0.031697 0.0033716 2268.3 2023-02-14 13:10:02,830 INFO [main.py:643]
{rank 0/100} MD step = 6400 step time: 00:00:00.021964 Performance: 311.295 ns/day 0.077 hours/ns 36.030 steps/s 2023-02-14 13:10:03,348 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6400 640 99.653 -24619 10922 -35541 -35541 0.062308 0.03324 0.0035812 2309.7 2023-02-14 13:10:05,478 INFO [main.py:643]
{rank 0/100} MD step = 6500 step time: 00:00:00.020288 Performance: 311.515 ns/day 0.077 hours/ns 36.055 steps/s 2023-02-14 13:10:06,723 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6500 650 99.947 -24305 10954 -35259 -35259 0.061946 0.033259 0.0021144 2348.6 2023-02-14 13:10:08,741 INFO [main.py:643]
{rank 0/100} MD step = 6600 step time: 00:00:00.020470 Performance: 310.685 ns/day 0.077 hours/ns 35.959 steps/s 2023-02-14 13:10:09,552 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6600 660 100.02 -24374 10962 -35337 -35337 0.062699 0.033984 0.00059051 2396.2 2023-02-14 13:10:11,574 INFO [main.py:643]
{rank 0/100} MD step = 6700 step time: 00:00:00.020346 Performance: 310.598 ns/day 0.077 hours/ns 35.949 steps/s 2023-02-14 13:10:12,004 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6700 670 100.79 -24430 11047 -35476 -35476 0.062289 0.03425 0.0021716 2406 2023-02-14 13:10:14,285 INFO [main.py:643]
{rank 0/100} MD step = 6800 step time: 00:00:00.020401 Performance: 310.714 ns/day 0.077 hours/ns 35.962 steps/s 2023-02-14 13:10:14,765 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6800 680 100.2 -24412 10982 -35394 -35394 0.063966 0.034969 0.0016953 2467 2023-02-14 13:10:16,901 INFO [main.py:643]
{rank 0/100} MD step = 6900 step time: 00:00:00.020285 Performance: 310.981 ns/day 0.077 hours/ns 35.993 steps/s 2023-02-14 13:10:17,429 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 6900 690 99.374 -24289 10892 -35181 -35181 0.063375 0.036193 0.0023049 2502.5 2023-02-14 13:10:19,513 INFO [main.py:643]
{rank 0/100} MD step = 7000 step time: 00:00:00.020211 Performance: 311.247 ns/day 0.077 hours/ns 36.024 steps/s 2023-02-14 13:10:20,084 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7000 700 99.352 -24193 10889 -35082 -35082 0.064689 0.037107 0.0020192 2541.1 2023-02-14 13:10:22,105 INFO [main.py:643]
{rank 0/100} MD step = 7100 step time: 00:00:00.020395 Performance: 311.537 ns/day 0.077 hours/ns 36.058 steps/s 2023-02-14 13:10:22,522 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7100 710 99.674 -24428 10924 -35353 -35353 0.064689 0.037831 0.0014763 2561.9 2023-02-14 13:10:24,691 INFO [main.py:643]
{rank 0/100} MD step = 7200 step time: 00:00:00.020280 Performance: 311.830 ns/day 0.077 hours/ns 36.091 steps/s 2023-02-14 13:10:25,294 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7200 720 99.209 -24572 10873 -35446 -35446 0.065794 0.038269 0.0019811 2600.4 2023-02-14 13:10:27,316 INFO [main.py:643]
{rank 0/100} MD step = 7300 step time: 00:00:00.020465 Performance: 312.055 ns/day 0.077 hours/ns 36.118 steps/s 2023-02-14 13:10:27,869 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7300 730 99.57 -24453 10913 -35366 -35366 0.066747 0.038621 0.0021335 2634.8 2023-02-14 13:10:29,891 INFO [main.py:643]
{rank 0/100} MD step = 7400 step time: 00:00:00.020484 Performance: 312.351 ns/day 0.077 hours/ns 36.152 steps/s 2023-02-14 13:10:30,195 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7400 740 100.17 -24230 10979 -35209 -35209 0.068051 0.03884 0.0022811 2682.6 2023-02-14 13:10:32,505 INFO [main.py:643]
{rank 0/100} MD step = 7500 step time: 00:00:00.020398 Performance: 312.579 ns/day 0.077 hours/ns 36.178 steps/s 2023-02-14 13:10:32,918 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7500 750 97.944 -24454 10735 -35189 -35189 0.068699 0.039021 0.0024382 2733.6 2023-02-14 13:10:35,134 INFO [main.py:643]
{rank 0/100} MD step = 7600 step time: 00:00:00.020457 Performance: 312.781 ns/day 0.077 hours/ns 36.202 steps/s 2023-02-14 13:10:35,573 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7600 760 100.43 -24415 11007 -35422 -35422 0.069885 0.039421 0.0018811 2735.1 2023-02-14 13:10:37,749 INFO [main.py:643]
{rank 0/100} MD step = 7700 step time: 00:00:00.020487 Performance: 312.997 ns/day 0.077 hours/ns 36.227 steps/s 2023-02-14 13:10:38,426 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7700 770 100.5 -24174 11015 -35189 -35189 0.071785 0.03944 0.0018692 2771.6 2023-02-14 13:10:40,494 INFO [main.py:643]
{rank 0/100} MD step = 7800 step time: 00:00:00.020333 Performance: 313.020 ns/day 0.077 hours/ns 36.229 steps/s 2023-02-14 13:10:41,021 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7800 780 100.03 -24277 10963 -35240 -35240 0.072823 0.04065 0.003124 2818.2 2023-02-14 13:10:43,102 INFO [main.py:643]
{rank 0/100} MD step = 7900 step time: 00:00:00.020473 Performance: 313.238 ns/day 0.077 hours/ns 36.254 steps/s 2023-02-14 13:10:43,623 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 7900 790 100.88 -24163 11057 -35220 -35220 0.073623 0.041076 0.0045717 2850.1 2023-02-14 13:10:45,689 INFO [main.py:643]
{rank 0/100} MD step = 8000 step time: 00:00:00.020209 Performance: 313.482 ns/day 0.077 hours/ns 36.283 steps/s 2023-02-14 13:10:46,251 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8000 800 100.35 -24347 10998 -35345 -35345 0.074899 0.041793 0.0053336 2885.8 2023-02-14 13:10:48,297 INFO [main.py:643]
{rank 0/100} MD step = 8100 step time: 00:00:00.020570 Performance: 313.691 ns/day 0.077 hours/ns 36.307 steps/s 2023-02-14 13:10:48,731 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8100 810 101.1 -24277 11081 -35358 -35358 0.075928 0.041279 0.006248 2922 2023-02-14 13:10:50,866 INFO [main.py:643]
{rank 0/100} MD step = 8200 step time: 00:00:00.020535 Performance: 313.948 ns/day 0.076 hours/ns 36.337 steps/s 2023-02-14 13:10:51,470 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8200 820 101.27 -24129 11099 -35228 -35228 0.076461 0.041069 0.0067623 2964.9 2023-02-14 13:10:53,518 INFO [main.py:643]
{rank 0/100} MD step = 8300 step time: 00:00:00.020338 Performance: 314.085 ns/day 0.076 hours/ns 36.352 steps/s 2023-02-14 13:10:54,074 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8300 830 100.75 -24222 11042 -35265 -35265 0.077281 0.041659 0.0072766 2999.6 2023-02-14 13:10:56,114 INFO [main.py:643]
{rank 0/100} MD step = 8400 step time: 00:00:00.020516 Performance: 314.296 ns/day 0.076 hours/ns 36.377 steps/s 2023-02-14 13:10:56,780 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8400 840 101.7 -23974 11146 -35120 -35120 0.077619 0.042364 0.0077719 3033.4 2023-02-14 13:10:58,902 INFO [main.py:643]
{rank 0/100} MD step = 8500 step time: 00:00:00.020453 Performance: 314.244 ns/day 0.076 hours/ns 36.371 steps/s 2023-02-14 13:10:59,237 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8500 850 99.915 -24432 10951 -35383 -35383 0.078823 0.043307 0.0064766 3069.1 2023-02-14 13:11:01,527 INFO [main.py:643]
{rank 0/100} MD step = 8600 step time: 00:00:00.020286 Performance: 314.409 ns/day 0.076 hours/ns 36.390 steps/s 2023-02-14 13:11:02,152 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8600 860 98.821 -24696 10831 -35527 -35527 0.08029 0.043583 0.0067051 3107.3 2023-02-14 13:11:04,281 INFO [main.py:643]
{rank 0/100} MD step = 8700 step time: 00:00:00.020519 Performance: 314.401 ns/day 0.076 hours/ns 36.389 steps/s 2023-02-14 13:11:04,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8700 870 100.05 -24119 10966 -35085 -35085 0.081071 0.043879 0.0057146 3161.4 2023-02-14 13:11:07,001 INFO [main.py:643]
{rank 0/100} MD step = 8800 step time: 00:00:00.020263 Performance: 314.437 ns/day 0.076 hours/ns 36.393 steps/s 2023-02-14 13:11:07,810 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8800 880 99.854 -24383 10944 -35327 -35327 0.081833 0.044526 0.0067813 3190.4 2023-02-14 13:11:09,881 INFO [main.py:643]
{rank 0/100} MD step = 8900 step time: 00:00:00.020376 Performance: 314.267 ns/day 0.076 hours/ns 36.374 steps/s 2023-02-14 13:11:10,715 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 8900 890 101.38 -24395 11111 -35507 -35507 0.082652 0.046307 0.0068766 3234.7 2023-02-14 13:11:12,739 INFO [main.py:643]
{rank 0/100} MD step = 9000 step time: 00:00:00.020497 Performance: 314.130 ns/day 0.076 hours/ns 36.358 steps/s 2023-02-14 13:11:13,450 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9000 900 98.955 -24263 10846 -35108 -35108 0.082443 0.046726 0.0067813 3247.9 2023-02-14 13:11:15,557 INFO [main.py:643]
{rank 0/100} MD step = 9100 step time: 00:00:00.020302 Performance: 314.045 ns/day 0.076 hours/ns 36.348 steps/s 2023-02-14 13:11:16,393 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9100 910 98.76 -24440 10824 -35264 -35264 0.083033 0.046879 0.0078862 3305.6 2023-02-14 13:11:18,425 INFO [main.py:643]
{rank 0/100} MD step = 9200 step time: 00:00:00.020541 Performance: 313.900 ns/day 0.076 hours/ns 36.331 steps/s 2023-02-14 13:11:19,271 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9200 920 100.28 -24488 10990 -35478 -35478 0.083205 0.047279 0.0079338 3338.8 2023-02-14 13:11:21,431 INFO [main.py:643]
{rank 0/100} MD step = 9300 step time: 00:00:00.020238 Performance: 313.589 ns/day 0.077 hours/ns 36.295 steps/s 2023-02-14 13:11:23,457 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9300 930 100.83 -24270 11051 -35320 -35320 0.084481 0.048388 0.0084576 3385.8 2023-02-14 13:11:25,648 INFO [main.py:643]
{rank 0/100} MD step = 9400 step time: 00:00:00.020564 Performance: 311.829 ns/day 0.077 hours/ns 36.091 steps/s 2023-02-14 13:11:26,501 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9400 940 101.19 -24302 11090 -35392 -35392 0.085033 0.049184 0.0065337 3411.2 2023-02-14 13:11:28,657 INFO [main.py:643]
{rank 0/100} MD step = 9500 step time: 00:00:00.020314 Performance: 311.548 ns/day 0.077 hours/ns 36.059 steps/s 2023-02-14 13:11:29,580 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9500 950 101.35 -24044 11108 -35153 -35153 0.086672 0.049184 0.0076576 3457.1 2023-02-14 13:11:31,611 INFO [main.py:643]
{rank 0/100} MD step = 9600 step time: 00:00:00.020358 Performance: 311.337 ns/day 0.077 hours/ns 36.034 steps/s 2023-02-14 13:11:32,766 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9600 960 99.987 -24380 10959 -35338 -35338 0.087843 0.049288 0.0072576 3466.5 2023-02-14 13:11:35,378 INFO [main.py:643]
{rank 0/100} MD step = 9700 step time: 00:00:00.020273 Performance: 310.193 ns/day 0.077 hours/ns 35.902 steps/s 2023-02-14 13:11:36,546 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9700 970 99.799 -24400 10938 -35338 -35338 0.089662 0.049336 0.0075052 3526 2023-02-14 13:11:38,586 INFO [main.py:643]
{rank 0/100} MD step = 9800 step time: 00:00:00.020379 Performance: 309.714 ns/day 0.077 hours/ns 35.846 steps/s 2023-02-14 13:11:39,757 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9800 980 100.71 -24311 11038 -35349 -35349 0.090786 0.050812 0.0076671 3572.3 2023-02-14 13:11:41,778 INFO [main.py:643]
{rank 0/100} MD step = 9900 step time: 00:00:00.020278 Performance: 309.263 ns/day 0.078 hours/ns 35.794 steps/s 2023-02-14 13:11:42,245 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 9900 990 100.62 -24364 11028 -35392 -35392 0.091053 0.051355 0.0074385 3594.2 2023-02-14 13:11:44,435 INFO [main.py:643]
{rank 0/100} MD step = 10000 step time: 00:00:00.020526 Performance: 309.415 ns/day 0.078 hours/ns 35.812 steps/s 2023-02-14 13:11:44,944 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10000 1000 98.579 -24444 10804 -35249 -35249 0.0915 0.051565 0.0068004 3643.4 2023-02-14 13:11:47,227 INFO [main.py:643]
{rank 0/100} MD step = 10100 step time: 00:00:00.020499 Performance: 309.415 ns/day 0.078 hours/ns 35.812 steps/s 2023-02-14 13:11:48,125 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10100 1010 101.52 -24129 11127 -35256 -35256 0.091929 0.052212 0.0069337 3697.9 2023-02-14 13:11:50,162 INFO [main.py:643]
{rank 0/100} MD step = 10200 step time: 00:00:00.020420 Performance: 309.261 ns/day 0.078 hours/ns 35.794 steps/s 2023-02-14 13:11:50,827 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10200 1020 101.15 -23873 11087 -34960 -34960 0.093681 0.052003 0.0081052 3740.8 2023-02-14 13:11:52,889 INFO [main.py:643]
{rank 0/100} MD step = 10300 step time: 00:00:00.022125 Performance: 309.332 ns/day 0.078 hours/ns 35.802 steps/s 2023-02-14 13:11:53,530 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10300 1030 98.469 -24349 10792 -35141 -35141 0.095396 0.051355 0.0082862 3770.5 2023-02-14 13:11:55,613 INFO [main.py:643]
{rank 0/100} MD step = 10400 step time: 00:00:00.020538 Performance: 309.406 ns/day 0.078 hours/ns 35.811 steps/s 2023-02-14 13:11:56,437 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10400 1040 101.67 -24037 11144 -35181 -35181 0.096044 0.051965 0.0072195 3825.4 2023-02-14 13:11:58,463 INFO [main.py:643]
{rank 0/100} MD step = 10500 step time: 00:00:00.020260 Performance: 309.345 ns/day 0.078 hours/ns 35.804 steps/s 2023-02-14 13:11:59,212 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10500 1050 100.85 -24176 11053 -35230 -35230 0.096691 0.052898 0.0071528 3864.8 2023-02-14 13:12:01,239 INFO [main.py:643]
{rank 0/100} MD step = 10600 step time: 00:00:00.020331 Performance: 309.363 ns/day 0.078 hours/ns 35.806 steps/s 2023-02-14 13:12:08,183 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10600 1060 98.212 -24580 10764 -35345 -35345 0.097415 0.053584 0.0073528 3868.5 2023-02-14 13:12:10,207 INFO [main.py:643]
{rank 0/100} MD step = 10700 step time: 00:00:00.020387 Performance: 303.100 ns/day 0.079 hours/ns 35.081 steps/s 2023-02-14 13:12:11,034 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10700 1070 98.72 -24680 10820 -35499 -35499 0.098958 0.055258 0.0065147 3907.7 2023-02-14 13:12:13,109 INFO [main.py:643]
{rank 0/100} MD step = 10800 step time: 00:00:00.020462 Performance: 303.050 ns/day 0.079 hours/ns 35.075 steps/s 2023-02-14 13:12:13,579 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10800 1080 100.72 -24171 11039 -35210 -35210 0.10011 0.05646 0.0072766 3960.9 2023-02-14 13:12:15,749 INFO [main.py:643]
{rank 0/100} MD step = 10900 step time: 00:00:00.020408 Performance: 303.256 ns/day 0.079 hours/ns 35.099 steps/s 2023-02-14 13:12:16,305 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 10900 1090 101 -24202 11069 -35272 -35272 0.10126 0.057451 0.0080766 3987.9 2023-02-14 13:12:18,335 INFO [main.py:643]
{rank 0/100} MD step = 11000 step time: 00:00:00.020363 Performance: 303.510 ns/day 0.079 hours/ns 35.128 steps/s 2023-02-14 13:12:18,684 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11000 1100 100.99 -24248 11068 -35317 -35317 0.10216 0.057832 0.0067432 4024.6 2023-02-14 13:12:20,936 INFO [main.py:643]
{rank 0/100} MD step = 11100 step time: 00:00:00.020302 Performance: 303.746 ns/day 0.079 hours/ns 35.156 steps/s 2023-02-14 13:12:21,574 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11100 1110 101.01 -24341 11070 -35412 -35412 0.10361 0.057946 0.0072195 4042.8 2023-02-14 13:12:23,667 INFO [main.py:643]
{rank 0/100} MD step = 11200 step time: 00:00:00.020403 Performance: 303.855 ns/day 0.079 hours/ns 35.168 steps/s 2023-02-14 13:12:26,335 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11200 1120 100.93 -24312 11062 -35374 -35374 0.10572 0.057718 0.0088767 4099.3 2023-02-14 13:12:28,385 INFO [main.py:643]
{rank 0/100} MD step = 11300 step time: 00:00:00.020405 Performance: 302.093 ns/day 0.079 hours/ns 34.964 steps/s 2023-02-14 13:12:29,186 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11300 1130 98.026 -24605 10744 -35349 -35349 0.10654 0.058099 0.0090862 4120.7 2023-02-14 13:12:31,243 INFO [main.py:643]
{rank 0/100} MD step = 11400 step time: 00:00:00.020391 Performance: 302.094 ns/day 0.079 hours/ns 34.965 steps/s 2023-02-14 13:12:31,972 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11400 1140 99.988 -24369 10959 -35328 -35328 0.10755 0.058665 0.0094482 4176.3 2023-02-14 13:12:34,012 INFO [main.py:643]
{rank 0/100} MD step = 11500 step time: 00:00:00.020379 Performance: 302.177 ns/day 0.079 hours/ns 34.974 steps/s 2023-02-14 13:12:35,681 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11500 1150 99.133 -24363 10865 -35228 -35228 0.10926 0.058784 0.0093053 4208.9 2023-02-14 13:12:37,820 INFO [main.py:643]
{rank 0/100} MD step = 11600 step time: 00:00:00.020424 Performance: 301.316 ns/day 0.080 hours/ns 34.875 steps/s 2023-02-14 13:12:38,203 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11600 1160 100.11 -24248 10972 -35220 -35220 0.11058 0.05806 0.0096339 4233.9 2023-02-14 13:12:40,459 INFO [main.py:643]
{rank 0/100} MD step = 11700 step time: 00:00:00.020518 Performance: 301.522 ns/day 0.080 hours/ns 34.898 steps/s 2023-02-14 13:12:41,252 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11700 1170 98.886 -24413 10838 -35251 -35251 0.11149 0.056803 0.0099434 4292.5 2023-02-14 13:12:43,531 INFO [main.py:643]
{rank 0/100} MD step = 11800 step time: 00:00:00.020380 Performance: 301.337 ns/day 0.080 hours/ns 34.877 steps/s 2023-02-14 13:12:44,179 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11800 1180 101.14 -24214 11085 -35299 -35299 0.11206 0.058137 0.01036 4327.1 2023-02-14 13:12:46,221 INFO [main.py:643]
{rank 0/100} MD step = 11900 step time: 00:00:00.020322 Performance: 301.494 ns/day 0.080 hours/ns 34.895 steps/s 2023-02-14 13:12:46,837 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 11900 1190 99.977 -24230 10958 -35187 -35187 0.11288 0.059051 0.011782 4366.7 2023-02-14 13:12:48,924 INFO [main.py:643]
{rank 0/100} MD step = 12000 step time: 00:00:00.020365 Performance: 301.637 ns/day 0.080 hours/ns 34.912 steps/s 2023-02-14 13:12:49,767 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12000 1200 99.759 -24408 10934 -35341 -35341 0.11361 0.060365 0.01141 4400.7 2023-02-14 13:12:51,788 INFO [main.py:643]
{rank 0/100} MD step = 12100 step time: 00:00:00.020332 Performance: 301.637 ns/day 0.080 hours/ns 34.912 steps/s 2023-02-14 13:12:52,265 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12100 1210 99.115 -24417 10863 -35280 -35280 0.11515 0.061203 0.01222 4435.5 2023-02-14 13:12:54,440 INFO [main.py:643]
{rank 0/100} MD step = 12200 step time: 00:00:00.020423 Performance: 301.820 ns/day 0.080 hours/ns 34.933 steps/s 2023-02-14 13:12:55,173 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12200 1220 99.237 -24344 10876 -35221 -35221 0.11597 0.061513 0.01181 4462.4 2023-02-14 13:12:57,271 INFO [main.py:643]
{rank 0/100} MD step = 12300 step time: 00:00:00.020284 Performance: 301.847 ns/day 0.080 hours/ns 34.936 steps/s 2023-02-14 13:12:57,839 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12300 1230 101.97 -24045 11176 -35221 -35221 0.11694 0.061965 0.012096 4508.8 2023-02-14 13:12:59,860 INFO [main.py:643]
{rank 0/100} MD step = 12400 step time: 00:00:00.020217 Performance: 302.080 ns/day 0.079 hours/ns 34.963 steps/s 2023-02-14 13:13:00,311 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12400 1240 99.359 -24424 10890 -35314 -35314 0.11789 0.063046 0.011853 4549.4 2023-02-14 13:13:02,439 INFO [main.py:643]
{rank 0/100} MD step = 12500 step time: 00:00:00.020388 Performance: 302.317 ns/day 0.079 hours/ns 34.990 steps/s 2023-02-14 13:13:02,979 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12500 1250 99.644 -24173 10921 -35094 -35094 0.11875 0.063727 0.011505 4593.1 2023-02-14 13:13:05,009 INFO [main.py:643]
{rank 0/100} MD step = 12600 step time: 00:00:00.020486 Performance: 302.560 ns/day 0.079 hours/ns 35.019 steps/s 2023-02-14 13:13:05,417 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12600 1260 99.228 -24464 10875 -35340 -35340 0.12137 0.064146 0.011944 4636.4 2023-02-14 13:13:07,612 INFO [main.py:643]
{rank 0/100} MD step = 12700 step time: 00:00:00.020306 Performance: 302.770 ns/day 0.079 hours/ns 35.043 steps/s 2023-02-14 13:13:08,185 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12700 1270 100.39 -24267 11003 -35270 -35270 0.1212 0.064651 0.011277 4691.2 2023-02-14 13:13:10,225 INFO [main.py:643]
{rank 0/100} MD step = 12800 step time: 00:00:00.020427 Performance: 302.970 ns/day 0.079 hours/ns 35.066 steps/s 2023-02-14 13:13:10,836 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12800 1280 100.41 -24477 11005 -35482 -35482 0.12271 0.064994 0.010705 4695.7 2023-02-14 13:13:12,883 INFO [main.py:643]
{rank 0/100} MD step = 12900 step time: 00:00:00.022017 Performance: 303.129 ns/day 0.079 hours/ns 35.084 steps/s 2023-02-14 13:13:13,471 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 12900 1290 100.13 -24311 10974 -35286 -35286 0.12405 0.066137 0.010077 4740 2023-02-14 13:13:15,505 INFO [main.py:643]
{rank 0/100} MD step = 13000 step time: 00:00:00.020376 Performance: 303.317 ns/day 0.079 hours/ns 35.106 steps/s 2023-02-14 13:13:16,140 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13000 1300 100.76 -24290 11043 -35333 -35333 0.12598 0.065966 0.010001 4765 2023-02-14 13:13:18,164 INFO [main.py:643]
{rank 0/100} MD step = 13100 step time: 00:00:00.020413 Performance: 303.471 ns/day 0.079 hours/ns 35.124 steps/s 2023-02-14 13:13:18,599 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13100 1310 100.37 -24254 11001 -35254 -35254 0.12776 0.065585 0.011277 4801.1 2023-02-14 13:13:20,740 INFO [main.py:643]
{rank 0/100} MD step = 13200 step time: 00:00:00.020409 Performance: 303.690 ns/day 0.079 hours/ns 35.149 steps/s 2023-02-14 13:13:21,378 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13200 1320 100 -24138 10960 -35098 -35098 0.12955 0.065966 0.010439 4849.7 2023-02-14 13:13:23,425 INFO [main.py:643]
{rank 0/100} MD step = 13300 step time: 00:00:00.020164 Performance: 303.818 ns/day 0.079 hours/ns 35.164 steps/s 2023-02-14 13:13:23,976 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13300 1330 99.076 -24170 10859 -35029 -35029 0.13113 0.066728 0.010848 4870.4 2023-02-14 13:13:26,018 INFO [main.py:643]
{rank 0/100} MD step = 13400 step time: 00:00:00.020434 Performance: 304.018 ns/day 0.079 hours/ns 35.187 steps/s 2023-02-14 13:13:26,624 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13400 1340 101.83 -24168 11160 -35328 -35328 0.1323 0.067032 0.011924 4893 2023-02-14 13:13:28,674 INFO [main.py:643]
{rank 0/100} MD step = 13500 step time: 00:00:00.020489 Performance: 304.166 ns/day 0.079 hours/ns 35.204 steps/s 2023-02-14 13:13:29,240 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13500 1350 100.61 -24218 11027 -35246 -35246 0.13332 0.066804 0.0099815 4931.2 2023-02-14 13:13:31,262 INFO [main.py:643]
{rank 0/100} MD step = 13600 step time: 00:00:00.020286 Performance: 304.365 ns/day 0.079 hours/ns 35.227 steps/s 2023-02-14 13:13:31,616 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13600 1360 99.474 -24698 10902 -35600 -35600 0.13458 0.068518 0.010505 4961.2 2023-02-14 13:13:33,926 INFO [main.py:643]
{rank 0/100} MD step = 13700 step time: 00:00:00.020343 Performance: 304.502 ns/day 0.079 hours/ns 35.243 steps/s 2023-02-14 13:13:34,604 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13700 1370 100.66 -24197 11032 -35229 -35229 0.13673 0.069432 0.011124 5033.2 2023-02-14 13:13:36,632 INFO [main.py:643]
{rank 0/100} MD step = 13800 step time: 00:00:00.020530 Performance: 304.604 ns/day 0.079 hours/ns 35.255 steps/s 2023-02-14 13:13:37,345 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13800 1380 99.33 -24378 10887 -35265 -35265 0.13654 0.06948 0.01021 5048.1 2023-02-14 13:13:39,367 INFO [main.py:643]
{rank 0/100} MD step = 13900 step time: 00:00:00.020561 Performance: 304.682 ns/day 0.079 hours/ns 35.264 steps/s 2023-02-14 13:13:39,735 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 13900 1390 102.02 -24083 11182 -35265 -35265 0.13836 0.069032 0.0096386 5090.6 2023-02-14 13:13:42,004 INFO [main.py:643]
{rank 0/100} MD step = 14000 step time: 00:00:00.020308 Performance: 304.835 ns/day 0.079 hours/ns 35.282 steps/s 2023-02-14 13:13:42,687 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14000 1400 100.41 -24120 11005 -35125 -35125 0.13907 0.071261 0.0090672 5126.7 2023-02-14 13:13:44,757 INFO [main.py:643]
{rank 0/100} MD step = 14100 step time: 00:00:00.021034 Performance: 304.897 ns/day 0.079 hours/ns 35.289 steps/s 2023-02-14 13:13:45,190 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14100 1410 100.85 -24260 11053 -35313 -35313 0.14007 0.07109 0.007829 5150.8 2023-02-14 13:13:47,415 INFO [main.py:643]
{rank 0/100} MD step = 14200 step time: 00:00:00.020377 Performance: 305.030 ns/day 0.079 hours/ns 35.304 steps/s 2023-02-14 13:13:48,449 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14200 1420 100.49 -24312 11014 -35326 -35326 0.14245 0.072271 0.0078338 5191.7 2023-02-14 13:13:50,558 INFO [main.py:643]
{rank 0/100} MD step = 14300 step time: 00:00:00.020346 Performance: 304.796 ns/day 0.079 hours/ns 35.277 steps/s 2023-02-14 13:13:51,204 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14300 1430 99.895 -24342 10949 -35291 -35291 0.14302 0.073185 0.008229 5232.8 2023-02-14 13:13:53,288 INFO [main.py:643]
{rank 0/100} MD step = 14400 step time: 00:00:00.020336 Performance: 304.874 ns/day 0.079 hours/ns 35.286 steps/s 2023-02-14 13:13:54,434 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14400 1440 99.985 -24205 10959 -35163 -35163 0.14456 0.073528 0.0085148 5282.2 2023-02-14 13:13:56,581 INFO [main.py:643]
{rank 0/100} MD step = 14500 step time: 00:00:00.020511 Performance: 304.534 ns/day 0.079 hours/ns 35.247 steps/s 2023-02-14 13:13:57,186 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14500 1450 100.33 -24291 10996 -35287 -35287 0.14549 0.075071 0.0085719 5298.9 2023-02-14 13:13:59,214 INFO [main.py:643]
{rank 0/100} MD step = 14600 step time: 00:00:00.020526 Performance: 304.685 ns/day 0.079 hours/ns 35.264 steps/s 2023-02-14 13:13:59,725 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14600 1460 100.87 -24286 11055 -35341 -35341 0.14709 0.075204 0.0090196 5352.9 2023-02-14 13:14:01,834 INFO [main.py:643]
{rank 0/100} MD step = 14700 step time: 00:00:00.020237 Performance: 304.842 ns/day 0.079 hours/ns 35.283 steps/s 2023-02-14 13:14:02,381 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14700 1470 100.5 -24304 11015 -35319 -35319 0.14814 0.075214 0.0085481 5401.6 2023-02-14 13:14:04,483 INFO [main.py:643]
{rank 0/100} MD step = 14800 step time: 00:00:00.020323 Performance: 304.977 ns/day 0.079 hours/ns 35.298 steps/s 2023-02-14 13:14:04,836 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14800 1480 100.55 -24261 11021 -35282 -35282 0.14866 0.075433 0.00821 5414.1 2023-02-14 13:14:07,829 INFO [main.py:643]
{rank 0/100} MD step = 14900 step time: 00:00:00.020302 Performance: 304.606 ns/day 0.079 hours/ns 35.255 steps/s 2023-02-14 13:14:08,303 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 14900 1490 98.888 -24466 10838 -35304 -35304 0.15007 0.075547 0.0073147 5455 2023-02-14 13:14:10,448 INFO [main.py:643]
{rank 0/100} MD step = 15000 step time: 00:00:00.020352 Performance: 304.762 ns/day 0.079 hours/ns 35.273 steps/s 2023-02-14 13:14:11,045 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15000 1500 99.351 -24236 10889 -35125 -35125 0.15043 0.076738 0.0060099 5484.3 2023-02-14 13:14:13,114 INFO [main.py:643]
{rank 0/100} MD step = 15100 step time: 00:00:00.020478 Performance: 304.883 ns/day 0.079 hours/ns 35.287 steps/s 2023-02-14 13:14:13,543 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15100 1510 101.12 -24259 11083 -35342 -35342 0.15064 0.077528 0.0060003 5525.6 2023-02-14 13:14:15,702 INFO [main.py:643]
{rank 0/100} MD step = 15200 step time: 00:00:00.020664 Performance: 305.057 ns/day 0.079 hours/ns 35.308 steps/s 2023-02-14 13:14:16,298 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15200 1520 99.532 -24398 10909 -35307 -35307 0.15275 0.078214 0.0046098 5554.5 2023-02-14 13:14:18,324 INFO [main.py:643]
{rank 0/100} MD step = 15300 step time: 00:00:00.020426 Performance: 305.205 ns/day 0.079 hours/ns 35.325 steps/s 2023-02-14 13:14:18,908 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15300 1530 100.92 -24177 11061 -35238 -35238 0.153 0.078795 0.0063146 5589.4 2023-02-14 13:14:20,929 INFO [main.py:643]
{rank 0/100} MD step = 15400 step time: 00:00:00.020474 Performance: 305.363 ns/day 0.079 hours/ns 35.343 steps/s 2023-02-14 13:14:21,267 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15400 1540 101.35 -24158 11108 -35266 -35266 0.15481 0.079104 0.0057432 5634.3 2023-02-14 13:14:23,560 INFO [main.py:643]
{rank 0/100} MD step = 15500 step time: 00:00:00.020529 Performance: 305.502 ns/day 0.079 hours/ns 35.359 steps/s 2023-02-14 13:14:24,144 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15500 1550 100.4 -24371 11004 -35374 -35374 0.15685 0.080071 0.0064575 5690.6 2023-02-14 13:14:26,169 INFO [main.py:643]
{rank 0/100} MD step = 15600 step time: 00:00:00.020368 Performance: 305.653 ns/day 0.079 hours/ns 35.377 steps/s 2023-02-14 13:14:28,498 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15600 1560 99.626 -24439 10919 -35358 -35358 0.15781 0.080876 0.0062765 5699.6 2023-02-14 13:14:30,757 INFO [main.py:643]
{rank 0/100} MD step = 15700 step time: 00:00:00.020290 Performance: 304.445 ns/day 0.079 hours/ns 35.237 steps/s 2023-02-14 13:14:31,330 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15700 1570 97.244 -24562 10658 -35220 -35220 0.1573 0.080005 0.0064194 5760.7 2023-02-14 13:14:33,401 INFO [main.py:643]
{rank 0/100} MD step = 15800 step time: 00:00:00.020551 Performance: 304.577 ns/day 0.079 hours/ns 35.252 steps/s 2023-02-14 13:14:33,908 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15800 1580 100 -24450 10960 -35411 -35411 0.15888 0.080538 0.0063623 5813.6 2023-02-14 13:14:36,071 INFO [main.py:643]
{rank 0/100} MD step = 15900 step time: 00:00:00.020151 Performance: 304.689 ns/day 0.079 hours/ns 35.265 steps/s 2023-02-14 13:14:36,582 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 15900 1590 101.42 -24080 11116 -35196 -35196 0.1605 0.080919 0.0061432 5844.7 2023-02-14 13:14:38,655 INFO [main.py:643]
{rank 0/100} MD step = 16000 step time: 00:00:00.020465 Performance: 304.859 ns/day 0.079 hours/ns 35.285 steps/s 2023-02-14 13:14:38,993 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16000 1600 99.697 -24336 10927 -35263 -35263 0.16172 0.080319 0.0070099 5873.7 2023-02-14 13:14:41,261 INFO [main.py:643]
{rank 0/100} MD step = 16100 step time: 00:00:00.020475 Performance: 305.011 ns/day 0.079 hours/ns 35.302 steps/s 2023-02-14 13:14:41,849 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16100 1610 99.1 -24594 10861 -35456 -35456 0.16283 0.079014 0.0071433 5896.7 2023-02-14 13:14:43,944 INFO [main.py:643]
{rank 0/100} MD step = 16200 step time: 00:00:00.020273 Performance: 305.110 ns/day 0.079 hours/ns 35.314 steps/s 2023-02-14 13:14:44,555 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16200 1620 99.862 -24225 10945 -35170 -35170 0.16325 0.079814 0.0071052 5963.3 2023-02-14 13:14:46,580 INFO [main.py:643]
{rank 0/100} MD step = 16300 step time: 00:00:00.020365 Performance: 305.240 ns/day 0.079 hours/ns 35.329 steps/s 2023-02-14 13:14:47,191 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16300 1630 99.259 -24194 10879 -35072 -35072 0.16425 0.079871 0.0082957 5981.8 2023-02-14 13:14:49,220 INFO [main.py:643]
{rank 0/100} MD step = 16400 step time: 00:00:00.020348 Performance: 305.365 ns/day 0.079 hours/ns 35.343 steps/s 2023-02-14 13:14:49,816 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16400 1640 99.572 -24259 10913 -35172 -35172 0.16553 0.082024 0.0074195 6005.9 2023-02-14 13:14:51,841 INFO [main.py:643]
{rank 0/100} MD step = 16500 step time: 00:00:00.020493 Performance: 305.502 ns/day 0.079 hours/ns 35.359 steps/s 2023-02-14 13:14:52,280 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16500 1650 100.77 -24171 11044 -35215 -35215 0.16698 0.082062 0.0076957 6053.7 2023-02-14 13:14:54,495 INFO [main.py:643]
{rank 0/100} MD step = 16600 step time: 00:00:00.020388 Performance: 305.615 ns/day 0.079 hours/ns 35.372 steps/s 2023-02-14 13:14:55,290 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16600 1660 100.54 -24368 11019 -35387 -35387 0.16798 0.083586 0.0075814 6065.5 2023-02-14 13:14:57,335 INFO [main.py:643]
{rank 0/100} MD step = 16700 step time: 00:00:00.020342 Performance: 305.606 ns/day 0.079 hours/ns 35.371 steps/s 2023-02-14 13:14:57,822 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16700 1670 100.11 -24218 10972 -35191 -35191 0.17018 0.083524 0.0072766 6115.8 2023-02-14 13:14:59,964 INFO [main.py:643]
{rank 0/100} MD step = 16800 step time: 00:00:00.020459 Performance: 305.734 ns/day 0.078 hours/ns 35.386 steps/s 2023-02-14 13:15:00,551 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16800 1680 100.27 -24228 10990 -35217 -35217 0.17089 0.083843 0.0074671 6155.6 2023-02-14 13:15:02,623 INFO [main.py:643]
{rank 0/100} MD step = 16900 step time: 00:00:00.020458 Performance: 305.841 ns/day 0.078 hours/ns 35.398 steps/s 2023-02-14 13:15:03,307 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 16900 1690 97.947 -24499 10735 -35234 -35234 0.17188 0.085376 0.0066861 6210.3 2023-02-14 13:15:05,342 INFO [main.py:643]
{rank 0/100} MD step = 17000 step time: 00:00:00.020278 Performance: 305.909 ns/day 0.078 hours/ns 35.406 steps/s 2023-02-14 13:15:05,968 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17000 1700 98.941 -24458 10844 -35302 -35302 0.17148 0.086748 0.0075242 6220 2023-02-14 13:15:07,995 INFO [main.py:643]
{rank 0/100} MD step = 17100 step time: 00:00:00.020394 Performance: 306.017 ns/day 0.078 hours/ns 35.419 steps/s 2023-02-14 13:15:08,572 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17100 1710 100.78 -24247 11045 -35292 -35292 0.17294 0.087053 0.0075242 6258.7 2023-02-14 13:15:10,665 INFO [main.py:643]
{rank 0/100} MD step = 17200 step time: 00:00:00.020528 Performance: 306.114 ns/day 0.078 hours/ns 35.430 steps/s 2023-02-14 13:15:11,002 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17200 1720 101.14 -24052 11085 -35137 -35137 0.17386 0.087167 0.0081433 6311.6 2023-02-14 13:15:13,321 INFO [main.py:643]
{rank 0/100} MD step = 17300 step time: 00:00:00.020492 Performance: 306.218 ns/day 0.078 hours/ns 35.442 steps/s 2023-02-14 13:15:13,905 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17300 1730 100.22 -24280 10985 -35265 -35265 0.17391 0.088653 0.0087243 6344.6 2023-02-14 13:15:15,931 INFO [main.py:643]
{rank 0/100} MD step = 17400 step time: 00:00:00.020491 Performance: 306.350 ns/day 0.078 hours/ns 35.457 steps/s 2023-02-14 13:15:16,403 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17400 1740 101.44 -24206 11118 -35324 -35324 0.17563 0.08831 0.0070099 6377.9 2023-02-14 13:15:18,582 INFO [main.py:643]
{rank 0/100} MD step = 17500 step time: 00:00:00.020286 Performance: 306.455 ns/day 0.078 hours/ns 35.469 steps/s 2023-02-14 13:15:19,218 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17500 1750 100.52 -24093 11017 -35110 -35110 0.17616 0.088791 0.007048 6409.1 2023-02-14 13:15:21,247 INFO [main.py:643]
{rank 0/100} MD step = 17600 step time: 00:00:00.020464 Performance: 306.551 ns/day 0.078 hours/ns 35.480 steps/s 2023-02-14 13:15:21,788 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17600 1760 98.831 -24464 10832 -35296 -35296 0.17708 0.090177 0.0063242 6430.9 2023-02-14 13:15:23,889 INFO [main.py:643]
{rank 0/100} MD step = 17700 step time: 00:00:00.020375 Performance: 306.659 ns/day 0.078 hours/ns 35.493 steps/s 2023-02-14 13:15:24,415 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17700 1770 99.072 -24516 10858 -35375 -35375 0.1774 0.090977 0.0056479 6469.7 2023-02-14 13:15:26,496 INFO [main.py:643]
{rank 0/100} MD step = 17800 step time: 00:00:00.020304 Performance: 306.788 ns/day 0.078 hours/ns 35.508 steps/s 2023-02-14 13:15:26,939 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17800 1780 100.99 -24075 11069 -35144 -35144 0.17856 0.092053 0.0053336 6501.6 2023-02-14 13:15:29,080 INFO [main.py:643]
{rank 0/100} MD step = 17900 step time: 00:00:00.020460 Performance: 306.929 ns/day 0.078 hours/ns 35.524 steps/s 2023-02-14 13:15:29,828 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 17900 1790 99.033 -24320 10854 -35174 -35174 0.17935 0.091358 0.0056194 6536.7 2023-02-14 13:15:31,976 INFO [main.py:643]
{rank 0/100} MD step = 18000 step time: 00:00:00.020443 Performance: 306.880 ns/day 0.078 hours/ns 35.519 steps/s 2023-02-14 13:15:32,632 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18000 1800 98.381 -24543 10783 -35326 -35326 0.18063 0.09211 0.0057241 6576.5 2023-02-14 13:15:34,682 INFO [main.py:643]
{rank 0/100} MD step = 18100 step time: 00:00:00.020393 Performance: 306.946 ns/day 0.078 hours/ns 35.526 steps/s 2023-02-14 13:15:35,122 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18100 1810 99.759 -24407 10934 -35341 -35341 0.18104 0.091948 0.0073052 6633.7 2023-02-14 13:15:37,294 INFO [main.py:643]
{rank 0/100} MD step = 18200 step time: 00:00:00.020329 Performance: 307.067 ns/day 0.078 hours/ns 35.540 steps/s 2023-02-14 13:15:37,932 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18200 1820 99 -24680 10851 -35531 -35531 0.18348 0.093262 0.008229 6646.9 2023-02-14 13:15:39,959 INFO [main.py:643]
{rank 0/100} MD step = 18300 step time: 00:00:00.020343 Performance: 307.156 ns/day 0.078 hours/ns 35.551 steps/s 2023-02-14 13:15:40,556 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18300 1830 100.99 -24162 11069 -35230 -35230 0.18344 0.093624 0.0077528 6682.5 2023-02-14 13:15:42,586 INFO [main.py:643]
{rank 0/100} MD step = 18400 step time: 00:00:00.020277 Performance: 307.267 ns/day 0.078 hours/ns 35.563 steps/s 2023-02-14 13:15:43,397 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18400 1840 99.985 -24386 10958 -35345 -35345 0.18398 0.094177 0.0074195 6700.5 2023-02-14 13:15:45,416 INFO [main.py:643]
{rank 0/100} MD step = 18500 step time: 00:00:00.020392 Performance: 307.256 ns/day 0.078 hours/ns 35.562 steps/s 2023-02-14 13:15:45,832 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18500 1850 100.69 -24141 11036 -35177 -35177 0.18492 0.095015 0.0086481 6748.5 2023-02-14 13:15:48,104 INFO [main.py:643]
{rank 0/100} MD step = 18600 step time: 00:00:00.020512 Performance: 307.329 ns/day 0.078 hours/ns 35.570 steps/s 2023-02-14 13:15:48,744 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18600 1860 100.05 -24407 10966 -35373 -35373 0.18397 0.094405 0.010401 6795.6 2023-02-14 13:15:50,764 INFO [main.py:643]
{rank 0/100} MD step = 18700 step time: 00:00:00.020312 Performance: 307.418 ns/day 0.078 hours/ns 35.581 steps/s 2023-02-14 13:15:51,366 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18700 1870 99.222 -24477 10875 -35352 -35352 0.18401 0.094558 0.010763 6829.8 2023-02-14 13:15:53,436 INFO [main.py:643]
{rank 0/100} MD step = 18800 step time: 00:00:00.020360 Performance: 307.498 ns/day 0.078 hours/ns 35.590 steps/s 2023-02-14 13:15:54,383 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18800 1880 100.84 -24009 11052 -35061 -35061 0.18399 0.096044 0.011163 6891.8 2023-02-14 13:15:56,678 INFO [main.py:643]
{rank 0/100} MD step = 18900 step time: 00:00:00.020346 Performance: 307.248 ns/day 0.078 hours/ns 35.561 steps/s 2023-02-14 13:15:57,225 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 18900 1890 99.478 -24370 10903 -35273 -35273 0.18534 0.097263 0.011501 6906.2 2023-02-14 13:15:59,470 INFO [main.py:643]
{rank 0/100} MD step = 19000 step time: 00:00:00.020367 Performance: 307.259 ns/day 0.078 hours/ns 35.562 steps/s 2023-02-14 13:16:00,172 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19000 1900 100.08 -24367 10969 -35337 -35337 0.18508 0.098825 0.011201 6937.2 2023-02-14 13:16:02,396 INFO [main.py:643]
{rank 0/100} MD step = 19100 step time: 00:00:00.020296 Performance: 307.194 ns/day 0.078 hours/ns 35.555 steps/s 2023-02-14 13:16:03,072 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19100 1910 98.105 -24595 10752 -35347 -35347 0.18626 0.10063 0.010686 6970.6 2023-02-14 13:16:05,118 INFO [main.py:643]
{rank 0/100} MD step = 19200 step time: 00:00:00.020317 Performance: 307.246 ns/day 0.078 hours/ns 35.561 steps/s 2023-02-14 13:16:05,813 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19200 1920 99.925 -24407 10952 -35358 -35358 0.18654 0.10081 0.011086 7011.9 2023-02-14 13:16:07,838 INFO [main.py:643]
{rank 0/100} MD step = 19300 step time: 00:00:00.020217 Performance: 307.298 ns/day 0.078 hours/ns 35.567 steps/s 2023-02-14 13:16:08,510 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19300 1930 100.18 -24183 10979 -35162 -35162 0.18775 0.10138 0.010515 7058.6 2023-02-14 13:16:10,603 INFO [main.py:643]
{rank 0/100} MD step = 19400 step time: 00:00:00.020284 Performance: 307.324 ns/day 0.078 hours/ns 35.570 steps/s 2023-02-14 13:16:11,265 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19400 1940 99.512 -24279 10907 -35186 -35186 0.18932 0.10237 0.010953 7089.3 2023-02-14 13:16:13,330 INFO [main.py:643]
{rank 0/100} MD step = 19500 step time: 00:00:00.020397 Performance: 307.371 ns/day 0.078 hours/ns 35.575 steps/s 2023-02-14 13:16:14,011 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19500 1950 102.73 -24040 11259 -35299 -35299 0.18973 0.10376 0.0094958 7132.3 2023-02-14 13:16:16,045 INFO [main.py:643]
{rank 0/100} MD step = 19600 step time: 00:00:00.020586 Performance: 307.425 ns/day 0.078 hours/ns 35.582 steps/s 2023-02-14 13:16:16,899 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19600 1960 99.486 -24397 10904 -35300 -35300 0.19039 0.10406 0.0092196 7170.8 2023-02-14 13:16:18,926 INFO [main.py:643]
{rank 0/100} MD step = 19700 step time: 00:00:00.020420 Performance: 307.386 ns/day 0.078 hours/ns 35.577 steps/s 2023-02-14 13:16:19,376 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19700 1970 101.52 -24110 11127 -35237 -35237 0.19134 0.10469 0.0085529 7223.4 2023-02-14 13:16:21,562 INFO [main.py:643]
{rank 0/100} MD step = 19800 step time: 00:00:00.020224 Performance: 307.482 ns/day 0.078 hours/ns 35.588 steps/s 2023-02-14 13:16:22,280 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19800 1980 100.71 -24145 11038 -35183 -35183 0.19233 0.1051 0.0079243 7265.4 2023-02-14 13:16:24,319 INFO [main.py:643]
{rank 0/100} MD step = 19900 step time: 00:00:00.020206 Performance: 307.511 ns/day 0.078 hours/ns 35.592 steps/s 2023-02-14 13:16:24,715 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 19900 1990 99.809 -24323 10939 -35262 -35262 0.19266 0.10576 0.0072956 7295.4 2023-02-14 13:16:27,048 INFO [main.py:643]
{rank 0/100} MD step = 20000 step time: 00:00:00.020325 Performance: 307.555 ns/day 0.078 hours/ns 35.597 steps/s 2023-02-14 13:16:27,648 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20000 2000 98.867 -24540 10836 -35376 -35376 0.19293 0.10674 0.0081624 7316.7 2023-02-14 13:16:29,730 INFO [main.py:643]
{rank 0/100} MD step = 20100 step time: 00:00:00.020405 Performance: 307.625 ns/day 0.078 hours/ns 35.605 steps/s 2023-02-14 13:16:30,415 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20100 2010 99.335 -24347 10887 -35234 -35234 0.1929 0.10728 0.0088815 7347.3 2023-02-14 13:16:32,438 INFO [main.py:643]
{rank 0/100} MD step = 20200 step time: 00:00:00.020392 Performance: 307.679 ns/day 0.078 hours/ns 35.611 steps/s 2023-02-14 13:16:33,015 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20200 2020 99.93 -24385 10952 -35337 -35337 0.19342 0.10851 0.0079338 7409.1 2023-02-14 13:16:35,106 INFO [main.py:643]
{rank 0/100} MD step = 20300 step time: 00:00:00.020349 Performance: 307.755 ns/day 0.078 hours/ns 35.620 steps/s 2023-02-14 13:16:35,500 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20300 2030 100.9 -24262 11058 -35320 -35320 0.19473 0.1091 0.0085719 7430.8 2023-02-14 13:16:37,808 INFO [main.py:643]
{rank 0/100} MD step = 20400 step time: 00:00:00.020419 Performance: 307.812 ns/day 0.078 hours/ns 35.626 steps/s 2023-02-14 13:16:38,642 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20400 2040 100.16 -24371 10978 -35349 -35349 0.19651 0.11079 0.0095434 7470.1 2023-02-14 13:16:40,671 INFO [main.py:643]
{rank 0/100} MD step = 20500 step time: 00:00:00.020345 Performance: 307.782 ns/day 0.078 hours/ns 35.623 steps/s 2023-02-14 13:16:41,243 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20500 2050 99.6 -24261 10916 -35177 -35177 0.19803 0.11107 0.0098291 7510.4 2023-02-14 13:16:43,332 INFO [main.py:643]
{rank 0/100} MD step = 20600 step time: 00:00:00.020389 Performance: 307.860 ns/day 0.078 hours/ns 35.632 steps/s 2023-02-14 13:16:43,939 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20600 2060 101.64 -24212 11140 -35352 -35352 0.19896 0.11248 0.0092029 7535.2 2023-02-14 13:16:46,036 INFO [main.py:643]
{rank 0/100} MD step = 20700 step time: 00:00:00.020581 Performance: 307.914 ns/day 0.078 hours/ns 35.638 steps/s 2023-02-14 13:16:46,711 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20700 2070 100.15 -24275 10976 -35251 -35251 0.20005 0.11169 0.0088386 7575.6 2023-02-14 13:16:48,744 INFO [main.py:643]
{rank 0/100} MD step = 20800 step time: 00:00:00.020282 Performance: 307.966 ns/day 0.078 hours/ns 35.644 steps/s 2023-02-14 13:16:49,367 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20800 2080 101.19 -24213 11091 -35304 -35304 0.20081 0.11166 0.0088957 7593.9 2023-02-14 13:16:51,389 INFO [main.py:643]
{rank 0/100} MD step = 20900 step time: 00:00:00.020362 Performance: 308.050 ns/day 0.078 hours/ns 35.654 steps/s 2023-02-14 13:16:51,997 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 20900 2090 99.32 -24400 10886 -35286 -35286 0.20296 0.11174 0.0087053 7621.2 2023-02-14 13:16:54,079 INFO [main.py:643]
{rank 0/100} MD step = 21000 step time: 00:00:00.020286 Performance: 308.110 ns/day 0.078 hours/ns 35.661 steps/s 2023-02-14 13:16:54,713 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21000 2100 100.7 -24233 11037 -35270 -35270 0.20352 0.11298 0.0082671 7655.2 2023-02-14 13:16:56,748 INFO [main.py:643]
{rank 0/100} MD step = 21100 step time: 00:00:00.020540 Performance: 308.180 ns/day 0.078 hours/ns 35.669 steps/s 2023-02-14 13:16:57,200 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21100 2110 100.01 -24145 10961 -35106 -35106 0.20573 0.11416 0.006667 7701.8 2023-02-14 13:16:59,457 INFO [main.py:643]
{rank 0/100} MD step = 21200 step time: 00:00:00.020303 Performance: 308.230 ns/day 0.078 hours/ns 35.675 steps/s 2023-02-14 13:17:00,059 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21200 2120 99.366 -24419 10891 -35309 -35309 0.20679 0.11425 0.0070052 7725.2 2023-02-14 13:17:02,253 INFO [main.py:643]
{rank 0/100} MD step = 21300 step time: 00:00:00.021613 Performance: 308.233 ns/day 0.078 hours/ns 35.675 steps/s 2023-02-14 13:17:02,783 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21300 2130 100.08 -24423 10969 -35392 -35392 0.20846 0.11345 0.006829 7770.8 2023-02-14 13:17:05,543 INFO [main.py:643]
{rank 0/100} MD step = 21400 step time: 00:00:00.022332 Performance: 307.983 ns/day 0.078 hours/ns 35.646 steps/s 2023-02-14 13:17:07,046 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21400 2140 101 -24241 11069 -35310 -35310 0.21035 0.11482 0.0063146 7827.1 2023-02-14 13:17:09,564 INFO [main.py:643]
{rank 0/100} MD step = 21500 step time: 00:00:00.022298 Performance: 307.363 ns/day 0.078 hours/ns 35.574 steps/s 2023-02-14 13:17:10,228 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21500 2150 98.723 -24369 10820 -35189 -35189 0.21095 0.11564 0.0055527 7873.2 2023-02-14 13:17:12,511 INFO [main.py:643]
{rank 0/100} MD step = 21600 step time: 00:00:00.022301 Performance: 307.295 ns/day 0.078 hours/ns 35.567 steps/s 2023-02-14 13:17:13,154 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21600 2160 100 -24326 10961 -35287 -35287 0.21079 0.11696 0.0046812 7899.2 2023-02-14 13:17:15,711 INFO [main.py:643]
{rank 0/100} MD step = 21700 step time: 00:00:00.022438 Performance: 307.099 ns/day 0.078 hours/ns 35.544 steps/s 2023-02-14 13:17:16,118 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21700 2170 100.95 -24148 11064 -35212 -35212 0.21098 0.11625 0.0052003 7943.7 2023-02-14 13:17:18,567 INFO [main.py:643]
{rank 0/100} MD step = 21800 step time: 00:00:00.022443 Performance: 307.078 ns/day 0.078 hours/ns 35.541 steps/s 2023-02-14 13:17:19,055 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21800 2180 99.367 -24243 10891 -35134 -35134 0.2109 0.11567 0.0048193 7993.1 2023-02-14 13:17:21,393 INFO [main.py:643]
{rank 0/100} MD step = 21900 step time: 00:00:00.022429 Performance: 307.072 ns/day 0.078 hours/ns 35.541 steps/s 2023-02-14 13:17:21,981 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 21900 2190 100.14 -24343 10976 -35319 -35319 0.21085 0.1162 0.0038859 8033.3 2023-02-14 13:17:24,307 INFO [main.py:643]
{rank 0/100} MD step = 22000 step time: 00:00:00.022593 Performance: 307.022 ns/day 0.078 hours/ns 35.535 steps/s 2023-02-14 13:17:24,915 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22000 2200 99.612 -24352 10918 -35270 -35270 0.21108 0.11684 0.0033526 8070.5 2023-02-14 13:17:27,174 INFO [main.py:643]
{rank 0/100} MD step = 22100 step time: 00:00:00.022385 Performance: 306.996 ns/day 0.078 hours/ns 35.532 steps/s 2023-02-14 13:17:27,877 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22100 2210 100.08 -24412 10968 -35380 -35380 0.21243 0.11776 0.003905 8123.1 2023-02-14 13:17:30,100 INFO [main.py:643]
{rank 0/100} MD step = 22200 step time: 00:00:00.022553 Performance: 306.941 ns/day 0.078 hours/ns 35.526 steps/s 2023-02-14 13:17:30,732 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22200 2220 99.724 -24322 10930 -35252 -35252 0.21289 0.11881 0.0040193 8161 2023-02-14 13:17:33,035 INFO [main.py:643]
{rank 0/100} MD step = 22300 step time: 00:00:00.023950 Performance: 306.882 ns/day 0.078 hours/ns 35.519 steps/s 2023-02-14 13:17:33,638 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22300 2230 99.647 -24509 10921 -35430 -35430 0.21403 0.12031 0.0044288 8204.7 2023-02-14 13:17:35,736 INFO [main.py:643]
{rank 0/100} MD step = 22400 step time: 00:00:00.020470 Performance: 306.938 ns/day 0.078 hours/ns 35.525 steps/s 2023-02-14 13:17:36,414 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22400 2240 101.19 -24296 11091 -35387 -35387 0.21594 0.12136 0.003505 8231.3 2023-02-14 13:17:38,437 INFO [main.py:643]
{rank 0/100} MD step = 22500 step time: 00:00:00.020355 Performance: 306.993 ns/day 0.078 hours/ns 35.532 steps/s 2023-02-14 13:17:39,062 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22500 2250 99.661 -24494 10923 -35416 -35416 0.21719 0.12163 0.0038097 8279.7 2023-02-14 13:17:41,085 INFO [main.py:643]
{rank 0/100} MD step = 22600 step time: 00:00:00.020426 Performance: 307.074 ns/day 0.078 hours/ns 35.541 steps/s 2023-02-14 13:17:41,475 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22600 2260 100.92 -24258 11061 -35320 -35320 0.21784 0.12267 0.0047574 8302.9 2023-02-14 13:17:43,773 INFO [main.py:643]
{rank 0/100} MD step = 22700 step time: 00:00:00.020340 Performance: 307.134 ns/day 0.078 hours/ns 35.548 steps/s 2023-02-14 13:17:44,408 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22700 2270 100 -24335 10960 -35295 -35295 0.21948 0.12317 0.0044955 8348.9 2023-02-14 13:17:46,431 INFO [main.py:643]
{rank 0/100} MD step = 22800 step time: 00:00:00.020529 Performance: 307.209 ns/day 0.078 hours/ns 35.557 steps/s 2023-02-14 13:17:46,810 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22800 2280 99.529 -24316 10909 -35224 -35224 0.22055 0.12334 0.0046574 8387.2 2023-02-14 13:17:49,089 INFO [main.py:643]
{rank 0/100} MD step = 22900 step time: 00:00:00.020389 Performance: 307.282 ns/day 0.078 hours/ns 35.565 steps/s 2023-02-14 13:17:49,575 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 22900 2290 99.723 -24495 10930 -35425 -35425 0.22137 0.12387 0.0044764 8419.7 2023-02-14 13:17:51,735 INFO [main.py:643]
{rank 0/100} MD step = 23000 step time: 00:00:00.020315 Performance: 307.361 ns/day 0.078 hours/ns 35.574 steps/s 2023-02-14 13:17:52,393 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23000 2300 100.65 -24221 11032 -35253 -35253 0.22182 0.12407 0.0045717 8458.7 2023-02-14 13:17:54,441 INFO [main.py:643]
{rank 0/100} MD step = 23100 step time: 00:00:00.020288 Performance: 307.411 ns/day 0.078 hours/ns 35.580 steps/s 2023-02-14 13:17:55,080 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23100 2310 98.847 -24402 10834 -35235 -35235 0.22325 0.12458 0.0038764 8507.2 2023-02-14 13:17:57,100 INFO [main.py:643]
{rank 0/100} MD step = 23200 step time: 00:00:00.020306 Performance: 307.482 ns/day 0.078 hours/ns 35.588 steps/s 2023-02-14 13:17:57,747 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23200 2320 100.46 -24203 11010 -35213 -35213 0.22453 0.12597 0.0045145 8549.1 2023-02-14 13:17:59,825 INFO [main.py:643]
{rank 0/100} MD step = 23300 step time: 00:00:00.020399 Performance: 307.522 ns/day 0.078 hours/ns 35.593 steps/s 2023-02-14 13:18:00,398 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23300 2330 101.32 -24118 11104 -35222 -35222 0.22569 0.12673 0.0045336 8588.3 2023-02-14 13:18:02,521 INFO [main.py:643]
{rank 0/100} MD step = 23400 step time: 00:00:00.020495 Performance: 307.575 ns/day 0.078 hours/ns 35.599 steps/s 2023-02-14 13:18:03,169 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23400 2340 100.79 -24261 11046 -35308 -35308 0.22622 0.12745 0.0040193 8611.4 2023-02-14 13:18:05,195 INFO [main.py:643]
{rank 0/100} MD step = 23500 step time: 00:00:00.020514 Performance: 307.638 ns/day 0.078 hours/ns 35.606 steps/s 2023-02-14 13:18:07,261 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23500 2350 99.483 -24293 10903 -35196 -35196 0.2271 0.12793 0.004124 8653.3 2023-02-14 13:18:09,326 INFO [main.py:643]
{rank 0/100} MD step = 23600 step time: 00:00:00.020456 Performance: 307.025 ns/day 0.078 hours/ns 35.535 steps/s 2023-02-14 13:18:10,203 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23600 2360 100.46 -24417 11010 -35427 -35427 0.22769 0.12858 0.0036573 8715.7 2023-02-14 13:18:12,434 INFO [main.py:643]
{rank 0/100} MD step = 23700 step time: 00:00:00.020346 Performance: 306.890 ns/day 0.078 hours/ns 35.520 steps/s 2023-02-14 13:18:14,294 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23700 2370 100.64 -24317 11031 -35347 -35347 0.22828 0.12856 0.004905 8771.6 2023-02-14 13:18:16,314 INFO [main.py:643]
{rank 0/100} MD step = 23800 step time: 00:00:00.020330 Performance: 306.403 ns/day 0.078 hours/ns 35.463 steps/s 2023-02-14 13:18:16,930 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23800 2380 100.36 -24284 11000 -35284 -35284 0.2299 0.13006 0.0049908 8798.8 2023-02-14 13:18:19,001 INFO [main.py:643]
{rank 0/100} MD step = 23900 step time: 00:00:00.020406 Performance: 306.464 ns/day 0.078 hours/ns 35.470 steps/s 2023-02-14 13:18:19,640 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 23900 2390 99.654 -24360 10922 -35282 -35282 0.23137 0.13159 0.0041431 8864.7 2023-02-14 13:18:21,688 INFO [main.py:643]
{rank 0/100} MD step = 24000 step time: 00:00:00.020378 Performance: 306.523 ns/day 0.078 hours/ns 35.477 steps/s 2023-02-14 13:18:22,333 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24000 2400 100.54 -24401 11020 -35420 -35420 0.23066 0.13163 0.0029335 8896.6 2023-02-14 13:18:24,372 INFO [main.py:643]
{rank 0/100} MD step = 24100 step time: 00:00:00.020302 Performance: 306.584 ns/day 0.078 hours/ns 35.484 steps/s 2023-02-14 13:18:24,754 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24100 2410 98.81 -24289 10830 -35119 -35119 0.23199 0.13361 0.0034764 8940.5 2023-02-14 13:18:27,021 INFO [main.py:643]
{rank 0/100} MD step = 24200 step time: 00:00:00.020340 Performance: 306.660 ns/day 0.078 hours/ns 35.493 steps/s 2023-02-14 13:18:27,686 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24200 2420 99.77 -24534 10935 -35469 -35469 0.23287 0.13385 0.0036002 8962.5 2023-02-14 13:18:29,723 INFO [main.py:643]
{rank 0/100} MD step = 24300 step time: 00:00:00.020292 Performance: 306.712 ns/day 0.078 hours/ns 35.499 steps/s 2023-02-14 13:18:30,199 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24300 2430 100.51 -24367 11016 -35383 -35383 0.23473 0.13321 0.0029144 9019.2 2023-02-14 13:18:32,376 INFO [main.py:643]
{rank 0/100} MD step = 24400 step time: 00:00:00.020379 Performance: 306.785 ns/day 0.078 hours/ns 35.508 steps/s 2023-02-14 13:18:32,873 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24400 2440 100.39 -24240 11003 -35243 -35243 0.23492 0.13459 0.0027144 9075.5 2023-02-14 13:18:35,071 INFO [main.py:643]
{rank 0/100} MD step = 24500 step time: 00:00:00.020353 Performance: 306.839 ns/day 0.078 hours/ns 35.514 steps/s 2023-02-14 13:18:35,701 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24500 2450 100.18 -24395 10980 -35374 -35374 0.23731 0.13474 0.0025144 9079.7 2023-02-14 13:18:37,728 INFO [main.py:643]
{rank 0/100} MD step = 24600 step time: 00:00:00.020297 Performance: 306.910 ns/day 0.078 hours/ns 35.522 steps/s 2023-02-14 13:18:38,511 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24600 2460 101.36 -24132 11109 -35241 -35241 0.23891 0.13523 0.0019811 9136.4 2023-02-14 13:18:40,584 INFO [main.py:643]
{rank 0/100} MD step = 24700 step time: 00:00:00.020545 Performance: 306.892 ns/day 0.078 hours/ns 35.520 steps/s 2023-02-14 13:18:41,503 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24700 2470 101.91 -24117 11170 -35287 -35287 0.23994 0.13652 0.0015287 9178 2023-02-14 13:18:43,562 INFO [main.py:643]
{rank 0/100} MD step = 24800 step time: 00:00:00.020377 Performance: 306.820 ns/day 0.078 hours/ns 35.512 steps/s 2023-02-14 13:18:44,239 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24800 2480 101.3 -24168 11103 -35271 -35271 0.23989 0.13772 0.00017144 9246.9 2023-02-14 13:18:46,399 INFO [main.py:643]
{rank 0/100} MD step = 24900 step time: 00:00:00.020366 Performance: 306.811 ns/day 0.078 hours/ns 35.511 steps/s 2023-02-14 13:18:47,253 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 24900 2490 99.609 -24218 10917 -35136 -35136 0.24199 0.13955 -0.00045717 9272.4 2023-02-14 13:18:49,344 INFO [main.py:643]
{rank 0/100} MD step = 25000 step time: 00:00:00.020508 Performance: 306.755 ns/day 0.078 hours/ns 35.504 steps/s 2023-02-14 13:18:49,943 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25000 2500 101.21 -24180 11093 -35273 -35273 0.24388 0.13986 -0.00038097 9302.8 2023-02-14 13:18:52,114 INFO [main.py:643]
{rank 0/100} MD step = 25100 step time: 00:00:00.020448 Performance: 306.775 ns/day 0.078 hours/ns 35.506 steps/s 2023-02-14 13:18:52,518 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25100 2510 101.84 -24022 11162 -35184 -35184 0.24478 0.13989 -0.002362 9341.8 2023-02-14 13:18:54,800 INFO [main.py:643]
{rank 0/100} MD step = 25200 step time: 00:00:00.021957 Performance: 306.831 ns/day 0.078 hours/ns 35.513 steps/s 2023-02-14 13:18:55,463 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25200 2520 99.852 -24216 10944 -35160 -35160 0.24457 0.13955 -0.0024573 9363.6 2023-02-14 13:18:57,521 INFO [main.py:643]
{rank 0/100} MD step = 25300 step time: 00:00:00.020485 Performance: 306.872 ns/day 0.078 hours/ns 35.518 steps/s 2023-02-14 13:18:58,234 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25300 2530 101.12 -24136 11083 -35219 -35219 0.24462 0.1405 -0.0028573 9385 2023-02-14 13:19:00,317 INFO [main.py:643]
{rank 0/100} MD step = 25400 step time: 00:00:00.020364 Performance: 306.881 ns/day 0.078 hours/ns 35.519 steps/s 2023-02-14 13:19:00,889 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25400 2540 99.611 -24288 10917 -35205 -35205 0.24544 0.13964 -0.0029335 9437.1 2023-02-14 13:19:02,954 INFO [main.py:643]
{rank 0/100} MD step = 25500 step time: 00:00:00.021729 Performance: 306.957 ns/day 0.078 hours/ns 35.527 steps/s 2023-02-14 13:19:03,469 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25500 2550 101.06 -24240 11077 -35317 -35317 0.24645 0.13961 -0.0040478 9448.5 2023-02-14 13:19:05,604 INFO [main.py:643]
{rank 0/100} MD step = 25600 step time: 00:00:00.020297 Performance: 307.027 ns/day 0.078 hours/ns 35.536 steps/s 2023-02-14 13:19:06,259 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25600 2560 99.738 -24320 10931 -35251 -35251 0.2484 0.14004 -0.0049717 9498.4 2023-02-14 13:19:08,278 INFO [main.py:643]
{rank 0/100} MD step = 25700 step time: 00:00:00.020327 Performance: 307.086 ns/day 0.078 hours/ns 35.542 steps/s 2023-02-14 13:19:08,698 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25700 2570 100.25 -23981 10987 -34968 -34968 0.24963 0.14043 -0.0052812 9555.4 2023-02-14 13:19:10,967 INFO [main.py:643]
{rank 0/100} MD step = 25800 step time: 00:00:00.020518 Performance: 307.139 ns/day 0.078 hours/ns 35.549 steps/s 2023-02-14 13:19:11,479 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25800 2580 99.751 -24211 10933 -35144 -35144 0.25125 0.14073 -0.0057908 9586.2 2023-02-14 13:19:13,718 INFO [main.py:643]
{rank 0/100} MD step = 25900 step time: 00:00:00.020326 Performance: 307.165 ns/day 0.078 hours/ns 35.552 steps/s 2023-02-14 13:19:14,148 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 25900 2590 100.42 -24347 11006 -35353 -35353 0.25144 0.14159 -0.0046669 9634.2 2023-02-14 13:19:16,455 INFO [main.py:643]
{rank 0/100} MD step = 26000 step time: 00:00:00.020465 Performance: 307.197 ns/day 0.078 hours/ns 35.555 steps/s 2023-02-14 13:19:17,119 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26000 2600 100.84 -24159 11052 -35212 -35212 0.25144 0.14328 -0.0030097 9670 2023-02-14 13:19:19,180 INFO [main.py:643]
{rank 0/100} MD step = 26100 step time: 00:00:00.020351 Performance: 307.234 ns/day 0.078 hours/ns 35.559 steps/s 2023-02-14 13:19:19,831 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26100 2610 99.895 -24261 10949 -35209 -35209 0.25304 0.14382 -0.0026668 9694.7 2023-02-14 13:19:21,848 INFO [main.py:643]
{rank 0/100} MD step = 26200 step time: 00:00:00.020432 Performance: 307.294 ns/day 0.078 hours/ns 35.566 steps/s 2023-02-14 13:19:22,406 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26200 2620 98.469 -24697 10792 -35489 -35489 0.25428 0.14372 -0.0032883 9743.1 2023-02-14 13:19:25,040 INFO [main.py:643]
{rank 0/100} MD step = 26300 step time: 00:00:00.020339 Performance: 307.136 ns/day 0.078 hours/ns 35.548 steps/s 2023-02-14 13:19:25,233 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26300 2630 98.968 -24417 10847 -35264 -35264 0.25342 0.14549 -0.0026573 9772.4 2023-02-14 13:19:27,580 INFO [main.py:643]
{rank 0/100} MD step = 26400 step time: 00:00:00.020344 Performance: 307.249 ns/day 0.078 hours/ns 35.561 steps/s 2023-02-14 13:19:28,172 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26400 2640 98.114 -24449 10753 -35202 -35202 0.25342 0.14574 -0.0018668 9833 2023-02-14 13:19:30,249 INFO [main.py:643]
{rank 0/100} MD step = 26500 step time: 00:00:00.020323 Performance: 307.308 ns/day 0.078 hours/ns 35.568 steps/s 2023-02-14 13:19:30,732 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26500 2650 98.056 -24495 10747 -35242 -35242 0.25433 0.14556 -0.0022668 9857.5 2023-02-14 13:19:32,890 INFO [main.py:643]
{rank 0/100} MD step = 26600 step time: 00:00:00.022016 Performance: 307.378 ns/day 0.078 hours/ns 35.576 steps/s 2023-02-14 13:19:33,478 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26600 2660 101.01 -24039 11071 -35109 -35109 0.25441 0.14572 -0.0019049 9903.4 2023-02-14 13:19:35,502 INFO [main.py:643]
{rank 0/100} MD step = 26700 step time: 00:00:00.020699 Performance: 307.460 ns/day 0.078 hours/ns 35.586 steps/s 2023-02-14 13:19:36,153 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26700 2670 99.834 -24288 10942 -35230 -35230 0.25586 0.14748 -0.0016001 9935.8 2023-02-14 13:19:38,213 INFO [main.py:643]
{rank 0/100} MD step = 26800 step time: 00:00:00.020365 Performance: 307.500 ns/day 0.078 hours/ns 35.590 steps/s 2023-02-14 13:19:38,970 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26800 2680 100.6 -24113 11026 -35140 -35140 0.25786 0.14831 -0.0026859 9978.4 2023-02-14 13:19:40,988 INFO [main.py:643]
{rank 0/100} MD step = 26900 step time: 00:00:00.020374 Performance: 307.514 ns/day 0.078 hours/ns 35.592 steps/s 2023-02-14 13:19:41,516 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 26900 2690 100.83 -24080 11051 -35131 -35131 0.2599 0.14959 -0.0032764 10038 2023-02-14 13:19:43,654 INFO [main.py:643]
{rank 0/100} MD step = 27000 step time: 00:00:00.020459 Performance: 307.572 ns/day 0.078 hours/ns 35.599 steps/s 2023-02-14 13:19:44,313 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27000 2700 101.71 -24350 11148 -35497 -35497 0.26121 0.14938 -0.0044383 10024 2023-02-14 13:19:46,335 INFO [main.py:643]
{rank 0/100} MD step = 27100 step time: 00:00:00.020447 Performance: 307.624 ns/day 0.078 hours/ns 35.605 steps/s 2023-02-14 13:19:46,932 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27100 2710 98.815 -24604 10830 -35434 -35434 0.26152 0.15068 -0.0051241 10071 2023-02-14 13:19:48,995 INFO [main.py:643]
{rank 0/100} MD step = 27200 step time: 00:00:00.020544 Performance: 307.684 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 13:19:51,833 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27200 2720 100.46 -24177 11010 -35188 -35188 0.26192 0.15112 -0.0056575 10118 2023-02-14 13:19:53,972 INFO [main.py:643]
{rank 0/100} MD step = 27300 step time: 00:00:00.020321 Performance: 306.816 ns/day 0.078 hours/ns 35.511 steps/s 2023-02-14 13:19:55,297 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27300 2730 100.46 -24022 11010 -35033 -35033 0.26249 0.15276 -0.0071623 10154 2023-02-14 13:19:57,440 INFO [main.py:643]
{rank 0/100} MD step = 27400 step time: 00:00:00.020420 Performance: 306.557 ns/day 0.078 hours/ns 35.481 steps/s 2023-02-14 13:19:57,919 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27400 2740 99.869 -24404 10946 -35350 -35350 0.26373 0.15321 -0.006248 10189 2023-02-14 13:20:00,182 INFO [main.py:643]
{rank 0/100} MD step = 27500 step time: 00:00:00.020388 Performance: 306.587 ns/day 0.078 hours/ns 35.485 steps/s 2023-02-14 13:20:00,842 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27500 2750 99.224 -24142 10875 -35017 -35017 0.26455 0.15384 -0.0061718 10232 2023-02-14 13:20:02,937 INFO [main.py:643]
{rank 0/100} MD step = 27600 step time: 00:00:00.021975 Performance: 306.612 ns/day 0.078 hours/ns 35.488 steps/s 2023-02-14 13:20:03,537 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27600 2760 99.337 -24339 10887 -35226 -35226 0.26442 0.15448 -0.0072576 10274 2023-02-14 13:20:05,714 INFO [main.py:643]
{rank 0/100} MD step = 27700 step time: 00:00:00.020347 Performance: 306.628 ns/day 0.078 hours/ns 35.489 steps/s 2023-02-14 13:20:06,366 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27700 2770 98.945 -24295 10845 -35139 -35139 0.2653 0.15426 -0.0059527 10315 2023-02-14 13:20:08,385 INFO [main.py:643]
{rank 0/100} MD step = 27800 step time: 00:00:00.020339 Performance: 306.686 ns/day 0.078 hours/ns 35.496 steps/s 2023-02-14 13:20:08,869 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27800 2780 99.052 -24633 10856 -35489 -35489 0.26527 0.15471 -0.0058289 10344 2023-02-14 13:20:11,062 INFO [main.py:643]
{rank 0/100} MD step = 27900 step time: 00:00:00.020456 Performance: 306.740 ns/day 0.078 hours/ns 35.502 steps/s 2023-02-14 13:20:11,638 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 27900 2790 99.555 -24469 10911 -35381 -35381 0.26592 0.15496 -0.006667 10414 2023-02-14 13:20:13,746 INFO [main.py:643]
{rank 0/100} MD step = 28000 step time: 00:00:00.020394 Performance: 306.792 ns/day 0.078 hours/ns 35.508 steps/s 2023-02-14 13:20:14,447 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28000 2800 99.868 -24434 10946 -35379 -35379 0.26704 0.15431 -0.0071052 10443 2023-02-14 13:20:16,491 INFO [main.py:643]
{rank 0/100} MD step = 28100 step time: 00:00:00.020360 Performance: 306.819 ns/day 0.078 hours/ns 35.512 steps/s 2023-02-14 13:20:17,224 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28100 2810 99.828 -24402 10941 -35343 -35343 0.26964 0.1546 -0.0061337 10480 2023-02-14 13:20:19,243 INFO [main.py:643]
{rank 0/100} MD step = 28200 step time: 00:00:00.020397 Performance: 306.844 ns/day 0.078 hours/ns 35.514 steps/s 2023-02-14 13:20:19,838 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28200 2820 98.117 -24350 10754 -35103 -35103 0.27032 0.15513 -0.0059051 10508 2023-02-14 13:20:21,949 INFO [main.py:643]
{rank 0/100} MD step = 28300 step time: 00:00:00.020287 Performance: 306.886 ns/day 0.078 hours/ns 35.519 steps/s 2023-02-14 13:20:22,644 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28300 2830 100.72 -24338 11039 -35377 -35377 0.26984 0.15652 -0.0068575 10531 2023-02-14 13:20:24,685 INFO [main.py:643]
{rank 0/100} MD step = 28400 step time: 00:00:00.020430 Performance: 306.917 ns/day 0.078 hours/ns 35.523 steps/s 2023-02-14 13:20:25,304 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28400 2840 101.28 -24392 11101 -35492 -35492 0.27039 0.15614 -0.006667 10568 2023-02-14 13:20:27,409 INFO [main.py:643]
{rank 0/100} MD step = 28500 step time: 00:00:00.020254 Performance: 306.952 ns/day 0.078 hours/ns 35.527 steps/s 2023-02-14 13:20:27,775 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28500 2850 99.147 -24256 10867 -35123 -35123 0.27217 0.15719 -0.0058194 10636 2023-02-14 13:20:30,026 INFO [main.py:643]
{rank 0/100} MD step = 28600 step time: 00:00:00.020358 Performance: 307.027 ns/day 0.078 hours/ns 35.536 steps/s 2023-02-14 13:20:30,596 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28600 2860 99.745 -24350 10932 -35282 -35282 0.27203 0.15788 -0.0070099 10658 2023-02-14 13:20:32,692 INFO [main.py:643]
{rank 0/100} MD step = 28700 step time: 00:00:00.020422 Performance: 307.084 ns/day 0.078 hours/ns 35.542 steps/s 2023-02-14 13:20:33,174 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28700 2870 100.97 -24259 11067 -35326 -35326 0.27392 0.15791 -0.0070861 10679 2023-02-14 13:20:35,364 INFO [main.py:643]
{rank 0/100} MD step = 28800 step time: 00:00:00.020553 Performance: 307.137 ns/day 0.078 hours/ns 35.548 steps/s 2023-02-14 13:20:36,089 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28800 2880 99.201 -24311 10873 -35183 -35183 0.27541 0.15872 -0.0065527 10724 2023-02-14 13:20:38,115 INFO [main.py:643]
{rank 0/100} MD step = 28900 step time: 00:00:00.020418 Performance: 307.161 ns/day 0.078 hours/ns 35.551 steps/s 2023-02-14 13:20:38,687 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 28900 2890 98.933 -24233 10843 -35076 -35076 0.27613 0.15898 -0.0058479 10763 2023-02-14 13:20:40,758 INFO [main.py:643]
{rank 0/100} MD step = 29000 step time: 00:00:00.020470 Performance: 307.225 ns/day 0.078 hours/ns 35.558 steps/s 2023-02-14 13:20:41,367 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29000 2900 99.868 -24239 10946 -35185 -35185 0.27775 0.15997 -0.0062861 10813 2023-02-14 13:20:43,419 INFO [main.py:643]
{rank 0/100} MD step = 29100 step time: 00:00:00.020326 Performance: 307.281 ns/day 0.078 hours/ns 35.565 steps/s 2023-02-14 13:20:44,016 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29100 2910 99.812 -24359 10939 -35299 -35299 0.27944 0.16094 -0.0060956 10855 2023-02-14 13:20:46,122 INFO [main.py:643]
{rank 0/100} MD step = 29200 step time: 00:00:00.020379 Performance: 307.322 ns/day 0.078 hours/ns 35.570 steps/s 2023-02-14 13:20:46,512 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29200 2920 99.729 -24549 10930 -35479 -35479 0.28082 0.16144 -0.0051812 10876 2023-02-14 13:20:48,967 INFO [main.py:643]
{rank 0/100} MD step = 29300 step time: 00:00:00.020585 Performance: 307.310 ns/day 0.078 hours/ns 35.568 steps/s 2023-02-14 13:20:49,552 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29300 2930 100.65 -24089 11032 -35121 -35121 0.28127 0.16269 -0.0062956 10916 2023-02-14 13:20:51,598 INFO [main.py:643]
{rank 0/100} MD step = 29400 step time: 00:00:00.020420 Performance: 307.377 ns/day 0.078 hours/ns 35.576 steps/s 2023-02-14 13:20:52,186 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29400 2940 101.5 -24131 11124 -35256 -35256 0.28333 0.16169 -0.0068194 10986 2023-02-14 13:20:54,231 INFO [main.py:643]
{rank 0/100} MD step = 29500 step time: 00:00:00.020430 Performance: 307.443 ns/day 0.078 hours/ns 35.584 steps/s 2023-02-14 13:20:54,689 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29500 2950 99.784 -24354 10936 -35290 -35290 0.28387 0.16289 -0.0059622 11014 2023-02-14 13:20:57,002 INFO [main.py:643]
{rank 0/100} MD step = 29600 step time: 00:00:00.020387 Performance: 307.457 ns/day 0.078 hours/ns 35.585 steps/s 2023-02-14 13:20:57,629 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29600 2960 99.786 -24268 10937 -35204 -35204 0.28524 0.16336 -0.0052193 11064 2023-02-14 13:20:59,698 INFO [main.py:643]
{rank 0/100} MD step = 29700 step time: 00:00:00.020432 Performance: 307.499 ns/day 0.078 hours/ns 35.590 steps/s 2023-02-14 13:21:00,163 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29700 2970 100.21 -24197 10983 -35180 -35180 0.28595 0.16361 -0.0064766 11093 2023-02-14 13:21:02,438 INFO [main.py:643]
{rank 0/100} MD step = 29800 step time: 00:00:00.020510 Performance: 307.525 ns/day 0.078 hours/ns 35.593 steps/s 2023-02-14 13:21:03,004 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29800 2980 101.35 -24005 11108 -35113 -35113 0.28746 0.16324 -0.0066194 11139 2023-02-14 13:21:05,086 INFO [main.py:643]
{rank 0/100} MD step = 29900 step time: 00:00:00.020395 Performance: 307.584 ns/day 0.078 hours/ns 35.600 steps/s 2023-02-14 13:21:05,494 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 29900 2990 98.112 -24656 10753 -35409 -35409 0.2876 0.16343 -0.0067623 11157 2023-02-14 13:21:07,773 INFO [main.py:643]
{rank 0/100} MD step = 30000 step time: 00:00:00.020355 Performance: 307.629 ns/day 0.078 hours/ns 35.605 steps/s 2023-02-14 13:21:08,364 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30000 3000 100.01 -24327 10962 -35288 -35288 0.28885 0.1637 -0.0057265 11178 2023-02-14 13:21:10,396 INFO [main.py:643]
{rank 0/100} MD step = 30100 step time: 00:00:00.020325 Performance: 307.696 ns/day 0.078 hours/ns 35.613 steps/s 2023-02-14 13:21:10,987 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30100 3010 101.84 -24133 11162 -35295 -35295 0.28973 0.16391 -0.0060194 11201 2023-02-14 13:21:13,023 INFO [main.py:643]
{rank 0/100} MD step = 30200 step time: 00:00:00.021815 Performance: 307.762 ns/day 0.078 hours/ns 35.621 steps/s 2023-02-14 13:21:13,532 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30200 3020 100.27 -24375 10990 -35365 -35365 0.2924 0.16361 -0.0059241 11226 2023-02-14 13:21:15,803 INFO [main.py:643]
{rank 0/100} MD step = 30300 step time: 00:00:00.020443 Performance: 307.772 ns/day 0.078 hours/ns 35.622 steps/s 2023-02-14 13:21:16,174 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30300 3030 100.41 -24203 11005 -35208 -35208 0.29358 0.16389 -0.0062289 11286 2023-02-14 13:21:18,511 INFO [main.py:643]
{rank 0/100} MD step = 30400 step time: 00:00:00.020462 Performance: 307.808 ns/day 0.078 hours/ns 35.626 steps/s 2023-02-14 13:21:19,003 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30400 3040 100.76 -24053 11044 -35096 -35096 0.2943 0.1642 -0.0048003 11336 2023-02-14 13:21:21,142 INFO [main.py:643]
{rank 0/100} MD step = 30500 step time: 00:00:00.020198 Performance: 307.871 ns/day 0.078 hours/ns 35.633 steps/s 2023-02-14 13:21:21,608 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30500 3050 99.037 -24489 10855 -35344 -35344 0.29499 0.16344 -0.0056003 11358 2023-02-14 13:21:23,784 INFO [main.py:643]
{rank 0/100} MD step = 30600 step time: 00:00:00.020371 Performance: 307.930 ns/day 0.078 hours/ns 35.640 steps/s 2023-02-14 13:21:24,355 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30600 3060 100.9 -24324 11058 -35383 -35383 0.29716 0.16357 -0.005867 11401 2023-02-14 13:21:26,419 INFO [main.py:643]
{rank 0/100} MD step = 30700 step time: 00:00:00.020382 Performance: 307.991 ns/day 0.078 hours/ns 35.647 steps/s 2023-02-14 13:21:27,027 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30700 3070 99.942 -24396 10954 -35350 -35350 0.29811 0.16417 -0.0047241 11438 2023-02-14 13:21:29,124 INFO [main.py:643]
{rank 0/100} MD step = 30800 step time: 00:00:00.020415 Performance: 308.027 ns/day 0.078 hours/ns 35.651 steps/s 2023-02-14 13:21:29,940 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30800 3080 98.943 -24366 10844 -35210 -35210 0.2999 0.16493 -0.0053908 11477 2023-02-14 13:21:31,963 INFO [main.py:643]
{rank 0/100} MD step = 30900 step time: 00:00:00.020390 Performance: 308.014 ns/day 0.078 hours/ns 35.650 steps/s 2023-02-14 13:21:33,811 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 30900 3090 100.98 -24216 11068 -35283 -35283 0.30105 0.16428 -0.0049527 11527 2023-02-14 13:21:35,833 INFO [main.py:643]
{rank 0/100} MD step = 31000 step time: 00:00:00.020486 Performance: 307.638 ns/day 0.078 hours/ns 35.606 steps/s 2023-02-14 13:21:36,208 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31000 3100 100.22 -24207 10984 -35191 -35191 0.30239 0.16506 -0.0047812 11563 2023-02-14 13:21:38,475 INFO [main.py:643]
{rank 0/100} MD step = 31100 step time: 00:00:00.020352 Performance: 307.696 ns/day 0.078 hours/ns 35.613 steps/s 2023-02-14 13:21:38,904 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31100 3110 101.35 -24342 11108 -35450 -35450 0.30444 0.16466 -0.0052955 11587 2023-02-14 13:21:41,118 INFO [main.py:643]
{rank 0/100} MD step = 31200 step time: 00:00:00.020517 Performance: 307.754 ns/day 0.078 hours/ns 35.620 steps/s 2023-02-14 13:21:43,148 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31200 3120 100.84 -24428 11053 -35480 -35480 0.30592 0.16513 -0.006067 11640 2023-02-14 13:21:45,212 INFO [main.py:643]
{rank 0/100} MD step = 31300 step time: 00:00:00.020354 Performance: 307.304 ns/day 0.078 hours/ns 35.568 steps/s 2023-02-14 13:21:45,876 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31300 3130 100.22 -24440 10985 -35425 -35425 0.30628 0.16588 -0.0064385 11680 2023-02-14 13:21:47,897 INFO [main.py:643]
{rank 0/100} MD step = 31400 step time: 00:00:00.020544 Performance: 307.348 ns/day 0.078 hours/ns 35.573 steps/s 2023-02-14 13:21:48,419 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31400 3140 99.587 -24253 10915 -35167 -35167 0.30794 0.16687 -0.0070861 11737 2023-02-14 13:21:50,564 INFO [main.py:643]
{rank 0/100} MD step = 31500 step time: 00:00:00.020474 Performance: 307.399 ns/day 0.078 hours/ns 35.579 steps/s 2023-02-14 13:21:51,075 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31500 3150 99.316 -24422 10885 -35307 -35307 0.3079 0.16748 -0.0059051 11769 2023-02-14 13:21:53,312 INFO [main.py:643]
{rank 0/100} MD step = 31600 step time: 00:00:00.020483 Performance: 307.420 ns/day 0.078 hours/ns 35.581 steps/s 2023-02-14 13:21:53,983 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31600 3160 98.295 -24538 10773 -35311 -35311 0.30887 0.1683 -0.0062861 11787 2023-02-14 13:21:56,004 INFO [main.py:643]
{rank 0/100} MD step = 31700 step time: 00:00:00.020326 Performance: 307.461 ns/day 0.078 hours/ns 35.586 steps/s 2023-02-14 13:21:56,632 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31700 3170 99.458 -24419 10901 -35320 -35320 0.31067 0.16884 -0.0059956 11838 2023-02-14 13:21:58,652 INFO [main.py:643]
{rank 0/100} MD step = 31800 step time: 00:00:00.020323 Performance: 307.517 ns/day 0.078 hours/ns 35.592 steps/s 2023-02-14 13:21:59,269 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31800 3180 100.61 -24678 11027 -35705 -35705 0.31164 0.16963 -0.0051336 11861 2023-02-14 13:22:01,289 INFO [main.py:643]
{rank 0/100} MD step = 31900 step time: 00:00:00.020418 Performance: 307.576 ns/day 0.078 hours/ns 35.599 steps/s 2023-02-14 13:22:01,868 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 31900 3190 100.58 -24131 11023 -35154 -35154 0.3136 0.16866 -0.0042669 11907 2023-02-14 13:22:03,933 INFO [main.py:643]
{rank 0/100} MD step = 32000 step time: 00:00:00.020376 Performance: 307.633 ns/day 0.078 hours/ns 35.606 steps/s 2023-02-14 13:22:04,580 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32000 3200 99.577 -24434 10914 -35348 -35348 0.31446 0.16858 -0.0042574 11946 2023-02-14 13:22:06,602 INFO [main.py:643]
{rank 0/100} MD step = 32100 step time: 00:00:00.020482 Performance: 307.680 ns/day 0.078 hours/ns 35.611 steps/s 2023-02-14 13:22:06,977 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32100 3210 101.38 -24272 11111 -35384 -35384 0.31649 0.16883 -0.0047717 11982 2023-02-14 13:22:09,219 INFO [main.py:643]
{rank 0/100} MD step = 32200 step time: 00:00:00.020309 Performance: 307.745 ns/day 0.078 hours/ns 35.619 steps/s 2023-02-14 13:22:09,795 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32200 3220 99.069 -24531 10858 -35390 -35390 0.3176 0.16879 -0.0060956 12003 2023-02-14 13:22:11,817 INFO [main.py:643]
{rank 0/100} MD step = 32300 step time: 00:00:00.020280 Performance: 307.816 ns/day 0.078 hours/ns 35.627 steps/s 2023-02-14 13:22:12,416 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32300 3230 100.75 -24343 11042 -35386 -35386 0.31975 0.16847 -0.0064194 12047 2023-02-14 13:22:14,465 INFO [main.py:643]
{rank 0/100} MD step = 32400 step time: 00:00:00.020245 Performance: 307.870 ns/day 0.078 hours/ns 35.633 steps/s 2023-02-14 13:22:15,095 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32400 3240 99.729 -24475 10930 -35405 -35405 0.3203 0.16971 -0.0081052 12092 2023-02-14 13:22:17,152 INFO [main.py:643]
{rank 0/100} MD step = 32500 step time: 00:00:00.020325 Performance: 307.910 ns/day 0.078 hours/ns 35.638 steps/s 2023-02-14 13:22:17,490 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32500 3250 99.777 -24315 10936 -35251 -35251 0.32101 0.17121 -0.0076457 12113 2023-02-14 13:22:19,738 INFO [main.py:643]
{rank 0/100} MD step = 32600 step time: 00:00:00.020390 Performance: 307.984 ns/day 0.078 hours/ns 35.646 steps/s 2023-02-14 13:22:22,170 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32600 3260 100.56 -24187 11022 -35209 -35209 0.32257 0.17211 -0.007829 12148 2023-02-14 13:22:24,244 INFO [main.py:643]
{rank 0/100} MD step = 32700 step time: 00:00:00.020422 Performance: 307.415 ns/day 0.078 hours/ns 35.580 steps/s 2023-02-14 13:22:24,596 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32700 3270 101.32 -24273 11105 -35379 -35379 0.32457 0.17308 -0.00781 12179 2023-02-14 13:22:26,784 INFO [main.py:643]
{rank 0/100} MD step = 32800 step time: 00:00:00.020303 Performance: 307.505 ns/day 0.078 hours/ns 35.591 steps/s 2023-02-14 13:22:27,373 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32800 3280 99.826 -24354 10941 -35295 -35295 0.32554 0.17407 -0.0078766 12213 2023-02-14 13:22:29,880 INFO [main.py:643]
{rank 0/100} MD step = 32900 step time: 00:00:00.020313 Performance: 307.410 ns/day 0.078 hours/ns 35.580 steps/s 2023-02-14 13:22:30,726 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 32900 3290 100.9 -23962 11058 -35020 -35020 0.32718 0.17487 -0.0078576 12256 2023-02-14 13:22:32,788 INFO [main.py:643]
{rank 0/100} MD step = 33000 step time: 00:00:00.020481 Performance: 307.377 ns/day 0.078 hours/ns 35.576 steps/s 2023-02-14 13:22:33,385 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33000 3300 98.681 -24446 10816 -35261 -35261 0.32852 0.175 -0.0075052 12270 2023-02-14 13:22:35,406 INFO [main.py:643]
{rank 0/100} MD step = 33100 step time: 00:00:00.020310 Performance: 307.441 ns/day 0.078 hours/ns 35.583 steps/s 2023-02-14 13:22:35,937 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33100 3310 101.15 -24247 11086 -35334 -35334 0.32922 0.17611 -0.007329 12313 2023-02-14 13:22:38,084 INFO [main.py:643]
{rank 0/100} MD step = 33200 step time: 00:00:00.020363 Performance: 307.485 ns/day 0.078 hours/ns 35.588 steps/s 2023-02-14 13:22:38,582 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33200 3320 99.742 -24418 10932 -35350 -35350 0.33084 0.17795 -0.0080385 12351 2023-02-14 13:22:40,722 INFO [main.py:643]
{rank 0/100} MD step = 33300 step time: 00:00:00.020350 Performance: 307.541 ns/day 0.078 hours/ns 35.595 steps/s 2023-02-14 13:22:41,292 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33300 3330 100.07 -24339 10968 -35307 -35307 0.3318 0.17751 -0.007829 12381 2023-02-14 13:22:43,354 INFO [main.py:643]
{rank 0/100} MD step = 33400 step time: 00:00:00.020197 Performance: 307.599 ns/day 0.078 hours/ns 35.602 steps/s 2023-02-14 13:22:43,990 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33400 3340 101.01 -24062 11070 -35132 -35132 0.33364 0.17731 -0.0084767 12430 2023-02-14 13:22:46,005 INFO [main.py:643]
{rank 0/100} MD step = 33500 step time: 00:00:00.020354 Performance: 307.651 ns/day 0.078 hours/ns 35.608 steps/s 2023-02-14 13:22:46,462 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33500 3350 99.728 -24270 10930 -35201 -35201 0.33558 0.1775 -0.0080195 12451 2023-02-14 13:22:48,631 INFO [main.py:643]
{rank 0/100} MD step = 33600 step time: 00:00:00.020459 Performance: 307.710 ns/day 0.078 hours/ns 35.615 steps/s 2023-02-14 13:22:49,183 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33600 3360 101.1 -24336 11081 -35416 -35416 0.3367 0.17803 -0.0087338 12465 2023-02-14 13:22:51,250 INFO [main.py:643]
{rank 0/100} MD step = 33700 step time: 00:00:00.020320 Performance: 307.772 ns/day 0.078 hours/ns 35.622 steps/s 2023-02-14 13:22:51,700 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33700 3370 97.853 -24512 10725 -35236 -35236 0.33814 0.17883 -0.00841 12489 2023-02-14 13:22:53,882 INFO [main.py:643]
{rank 0/100} MD step = 33800 step time: 00:00:00.020436 Performance: 307.829 ns/day 0.078 hours/ns 35.628 steps/s 2023-02-14 13:22:54,515 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33800 3380 101.27 -24222 11100 -35321 -35321 0.33792 0.17944 -0.008991 12536 2023-02-14 13:22:56,536 INFO [main.py:643]
{rank 0/100} MD step = 33900 step time: 00:00:00.020408 Performance: 307.878 ns/day 0.078 hours/ns 35.634 steps/s 2023-02-14 13:22:57,143 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 33900 3390 101.18 -24277 11090 -35367 -35367 0.33924 0.18065 -0.010401 12564 2023-02-14 13:22:59,166 INFO [main.py:643]
{rank 0/100} MD step = 34000 step time: 00:00:00.020519 Performance: 307.935 ns/day 0.078 hours/ns 35.641 steps/s 2023-02-14 13:22:59,794 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34000 3400 98.201 -24568 10763 -35330 -35330 0.34061 0.18245 -0.010496 12614 2023-02-14 13:23:01,810 INFO [main.py:643]
{rank 0/100} MD step = 34100 step time: 00:00:00.020290 Performance: 307.987 ns/day 0.078 hours/ns 35.647 steps/s 2023-02-14 13:23:02,169 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34100 3410 99.988 -24320 10959 -35279 -35279 0.34122 0.18254 -0.011086 12644 2023-02-14 13:23:04,443 INFO [main.py:643]
{rank 0/100} MD step = 34200 step time: 00:00:00.020299 Performance: 308.042 ns/day 0.078 hours/ns 35.653 steps/s 2023-02-14 13:23:04,908 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34200 3420 99.689 -24415 10926 -35341 -35341 0.34241 0.18341 -0.010896 12673 2023-02-14 13:23:07,110 INFO [main.py:643]
{rank 0/100} MD step = 34300 step time: 00:00:00.020498 Performance: 308.087 ns/day 0.078 hours/ns 35.658 steps/s 2023-02-14 13:23:07,680 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34300 3430 102.59 -24095 11244 -35339 -35339 0.3446 0.18386 -0.010705 12702 2023-02-14 13:23:09,753 INFO [main.py:643]
{rank 0/100} MD step = 34400 step time: 00:00:00.020349 Performance: 308.138 ns/day 0.078 hours/ns 35.664 steps/s 2023-02-14 13:23:10,393 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34400 3440 101.77 -24153 11154 -35308 -35308 0.34561 0.18367 -0.010591 12753 2023-02-14 13:23:12,425 INFO [main.py:643]
{rank 0/100} MD step = 34500 step time: 00:00:00.020365 Performance: 308.180 ns/day 0.078 hours/ns 35.669 steps/s 2023-02-14 13:23:12,998 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34500 3450 100.99 -24119 11069 -35188 -35188 0.34718 0.18468 -0.010839 12773 2023-02-14 13:23:15,023 INFO [main.py:643]
{rank 0/100} MD step = 34600 step time: 00:00:00.020471 Performance: 308.245 ns/day 0.078 hours/ns 35.677 steps/s 2023-02-14 13:23:15,380 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34600 3460 100.37 -24580 11000 -35580 -35580 0.3489 0.18555 -0.010972 12798 2023-02-14 13:23:17,628 INFO [main.py:643]
{rank 0/100} MD step = 34700 step time: 00:00:00.020563 Performance: 308.308 ns/day 0.078 hours/ns 35.684 steps/s 2023-02-14 13:23:18,239 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34700 3470 100.28 -24317 10991 -35307 -35307 0.34912 0.18681 -0.01261 12844 2023-02-14 13:23:20,277 INFO [main.py:643]
{rank 0/100} MD step = 34800 step time: 00:00:00.020404 Performance: 308.357 ns/day 0.078 hours/ns 35.689 steps/s 2023-02-14 13:23:20,735 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34800 3480 100.02 -24193 10963 -35156 -35156 0.34995 0.18677 -0.012953 12903 2023-02-14 13:23:22,917 INFO [main.py:643]
{rank 0/100} MD step = 34900 step time: 00:00:00.021834 Performance: 308.408 ns/day 0.078 hours/ns 35.695 steps/s 2023-02-14 13:23:23,516 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 34900 3490 98.327 -24458 10777 -35235 -35235 0.35039 0.18698 -0.013048 12910 2023-02-14 13:23:25,549 INFO [main.py:643]
{rank 0/100} MD step = 35000 step time: 00:00:00.020393 Performance: 308.461 ns/day 0.078 hours/ns 35.702 steps/s 2023-02-14 13:23:26,274 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35000 3500 99.887 -24359 10948 -35307 -35307 0.3513 0.1883 -0.012991 12943 2023-02-14 13:23:28,292 INFO [main.py:643]
{rank 0/100} MD step = 35100 step time: 00:00:00.021164 Performance: 308.479 ns/day 0.078 hours/ns 35.704 steps/s 2023-02-14 13:23:28,672 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35100 3510 101.66 -24208 11142 -35350 -35350 0.35221 0.18878 -0.013086 12986 2023-02-14 13:23:30,914 INFO [main.py:643]
{rank 0/100} MD step = 35200 step time: 00:00:00.020432 Performance: 308.535 ns/day 0.078 hours/ns 35.710 steps/s 2023-02-14 13:23:31,551 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35200 3520 99.703 -24343 10928 -35270 -35270 0.35318 0.18877 -0.011867 13007 2023-02-14 13:23:33,589 INFO [main.py:643]
{rank 0/100} MD step = 35300 step time: 00:00:00.020288 Performance: 308.574 ns/day 0.078 hours/ns 35.715 steps/s 2023-02-14 13:23:34,170 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35300 3530 100.49 -24225 11014 -35238 -35238 0.35459 0.18835 -0.012953 13062 2023-02-14 13:23:36,196 INFO [main.py:643]
{rank 0/100} MD step = 35400 step time: 00:00:00.020471 Performance: 308.634 ns/day 0.078 hours/ns 35.722 steps/s 2023-02-14 13:23:36,665 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35400 3540 101.7 -24222 11146 -35369 -35369 0.35606 0.18923 -0.013791 13090 2023-02-14 13:23:38,837 INFO [main.py:643]
{rank 0/100} MD step = 35500 step time: 00:00:00.020262 Performance: 308.684 ns/day 0.078 hours/ns 35.727 steps/s 2023-02-14 13:23:39,383 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35500 3550 101.27 -24136 11099 -35235 -35235 0.3562 0.18961 -0.014725 13131 2023-02-14 13:23:41,489 INFO [main.py:643]
{rank 0/100} MD step = 35600 step time: 00:00:00.020397 Performance: 308.729 ns/day 0.078 hours/ns 35.733 steps/s 2023-02-14 13:23:42,097 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35600 3560 99.893 -24488 10948 -35436 -35436 0.35701 0.19131 -0.014506 13171 2023-02-14 13:23:44,198 INFO [main.py:643]
{rank 0/100} MD step = 35700 step time: 00:00:00.020340 Performance: 308.757 ns/day 0.078 hours/ns 35.736 steps/s 2023-02-14 13:23:44,796 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35700 3570 98.845 -24347 10834 -35181 -35181 0.35747 0.1919 -0.013639 13222 2023-02-14 13:23:46,815 INFO [main.py:643]
{rank 0/100} MD step = 35800 step time: 00:00:00.020486 Performance: 308.813 ns/day 0.078 hours/ns 35.742 steps/s 2023-02-14 13:23:47,198 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35800 3580 100.09 -24361 10970 -35332 -35332 0.35933 0.19207 -0.013448 13266 2023-02-14 13:23:49,465 INFO [main.py:643]
{rank 0/100} MD step = 35900 step time: 00:00:00.020421 Performance: 308.858 ns/day 0.078 hours/ns 35.747 steps/s 2023-02-14 13:23:50,013 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 35900 3590 101.57 -24246 11132 -35378 -35378 0.35985 0.193 -0.01322 13311 2023-02-14 13:23:52,150 INFO [main.py:643]
{rank 0/100} MD step = 36000 step time: 00:00:00.020477 Performance: 308.893 ns/day 0.078 hours/ns 35.751 steps/s 2023-02-14 13:23:52,729 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36000 3600 99.417 -24372 10896 -35268 -35268 0.3593 0.19326 -0.014039 13326 2023-02-14 13:23:54,824 INFO [main.py:643]
{rank 0/100} MD step = 36100 step time: 00:00:00.020390 Performance: 308.930 ns/day 0.078 hours/ns 35.756 steps/s 2023-02-14 13:23:55,716 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36100 3610 99.84 -24332 10943 -35275 -35275 0.35984 0.19279 -0.013972 13362 2023-02-14 13:23:57,736 INFO [main.py:643]
{rank 0/100} MD step = 36200 step time: 00:00:00.020622 Performance: 308.895 ns/day 0.078 hours/ns 35.752 steps/s 2023-02-14 13:23:58,352 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36200 3620 99.268 -24398 10880 -35278 -35278 0.36006 0.19517 -0.014306 13403 2023-02-14 13:24:00,405 INFO [main.py:643]
{rank 0/100} MD step = 36300 step time: 00:00:00.020394 Performance: 308.934 ns/day 0.078 hours/ns 35.756 steps/s 2023-02-14 13:24:01,095 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36300 3630 100.09 -24247 10970 -35217 -35217 0.36255 0.19737 -0.014991 13448 2023-02-14 13:24:03,268 INFO [main.py:643]
{rank 0/100} MD step = 36400 step time: 00:00:00.020333 Performance: 308.914 ns/day 0.078 hours/ns 35.754 steps/s 2023-02-14 13:24:03,823 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36400 3640 99.435 -24441 10898 -35339 -35339 0.36453 0.19923 -0.013991 13481 2023-02-14 13:24:05,973 INFO [main.py:643]
{rank 0/100} MD step = 36500 step time: 00:00:00.020519 Performance: 308.942 ns/day 0.078 hours/ns 35.757 steps/s 2023-02-14 13:24:06,582 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36500 3650 99.473 -24438 10902 -35340 -35340 0.3642 0.19873 -0.014701 13510 2023-02-14 13:24:08,664 INFO [main.py:643]
{rank 0/100} MD step = 36600 step time: 00:00:00.020174 Performance: 308.974 ns/day 0.078 hours/ns 35.761 steps/s 2023-02-14 13:24:09,144 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36600 3660 99.166 -24419 10869 -35288 -35288 0.36495 0.19971 -0.014058 13552 2023-02-14 13:24:11,306 INFO [main.py:643]
{rank 0/100} MD step = 36700 step time: 00:00:00.020379 Performance: 309.020 ns/day 0.078 hours/ns 35.766 steps/s 2023-02-14 13:24:11,918 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36700 3670 98.684 -24459 10816 -35275 -35275 0.36584 0.19893 -0.013944 13592 2023-02-14 13:24:13,955 INFO [main.py:643]
{rank 0/100} MD step = 36800 step time: 00:00:00.020261 Performance: 309.064 ns/day 0.078 hours/ns 35.771 steps/s 2023-02-14 13:24:14,543 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36800 3680 100.24 -24338 10986 -35324 -35324 0.36676 0.19985 -0.013753 13639 2023-02-14 13:24:16,566 INFO [main.py:643]
{rank 0/100} MD step = 36900 step time: 00:00:00.020533 Performance: 309.120 ns/day 0.078 hours/ns 35.778 steps/s 2023-02-14 13:24:17,102 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 36900 3690 102.04 -24075 11184 -35259 -35259 0.36798 0.20102 -0.013467 13678 2023-02-14 13:24:19,234 INFO [main.py:643]
{rank 0/100} MD step = 37000 step time: 00:00:00.020283 Performance: 309.158 ns/day 0.078 hours/ns 35.782 steps/s 2023-02-14 13:24:19,876 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37000 3700 101.74 -24150 11151 -35301 -35301 0.36906 0.20194 -0.012191 13722 2023-02-14 13:24:21,917 INFO [main.py:643]
{rank 0/100} MD step = 37100 step time: 00:00:00.020272 Performance: 309.191 ns/day 0.078 hours/ns 35.786 steps/s 2023-02-14 13:24:23,374 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37100 3710 100.77 -24232 11045 -35276 -35276 0.37046 0.2031 -0.012515 13745 2023-02-14 13:24:25,424 INFO [main.py:643]
{rank 0/100} MD step = 37200 step time: 00:00:00.020395 Performance: 308.979 ns/day 0.078 hours/ns 35.761 steps/s 2023-02-14 13:24:26,068 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37200 3720 98.895 -24313 10839 -35152 -35152 0.37158 0.20371 -0.012401 13812 2023-02-14 13:24:28,229 INFO [main.py:643]
{rank 0/100} MD step = 37300 step time: 00:00:00.020195 Performance: 308.977 ns/day 0.078 hours/ns 35.761 steps/s 2023-02-14 13:24:29,027 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37300 3730 99.269 -24214 10880 -35093 -35093 0.37092 0.20452 -0.01211 13833 2023-02-14 13:24:31,051 INFO [main.py:643]
{rank 0/100} MD step = 37400 step time: 00:00:00.020396 Performance: 308.969 ns/day 0.078 hours/ns 35.760 steps/s 2023-02-14 13:24:32,350 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37400 3740 99.082 -24584 10859 -35444 -35444 0.37122 0.20559 -0.012229 13864 2023-02-14 13:24:34,451 INFO [main.py:643]
{rank 0/100} MD step = 37500 step time: 00:00:00.020301 Performance: 308.791 ns/day 0.078 hours/ns 35.740 steps/s 2023-02-14 13:24:36,468 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37500 3750 101.62 -24131 11138 -35269 -35269 0.37217 0.20592 -0.011563 13909 2023-02-14 13:24:39,217 INFO [main.py:643]
{rank 0/100} MD step = 37600 step time: 00:00:00.020355 Performance: 308.215 ns/day 0.078 hours/ns 35.673 steps/s 2023-02-14 13:24:39,780 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37600 3760 99.868 -24354 10946 -35300 -35300 0.372 0.20606 -0.011524 13932 2023-02-14 13:24:41,943 INFO [main.py:643]
{rank 0/100} MD step = 37700 step time: 00:00:00.020431 Performance: 308.237 ns/day 0.078 hours/ns 35.676 steps/s 2023-02-14 13:24:42,607 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37700 3770 101.28 -24245 11101 -35346 -35346 0.37251 0.2069 -0.011124 13959 2023-02-14 13:24:44,650 INFO [main.py:643]
{rank 0/100} MD step = 37800 step time: 00:00:00.020481 Performance: 308.265 ns/day 0.078 hours/ns 35.679 steps/s 2023-02-14 13:24:45,224 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37800 3780 100.65 -24213 11031 -35244 -35244 0.3743 0.20835 -0.011505 13975 2023-02-14 13:24:47,377 INFO [main.py:643]
{rank 0/100} MD step = 37900 step time: 00:00:00.020371 Performance: 308.287 ns/day 0.078 hours/ns 35.681 steps/s 2023-02-14 13:24:47,743 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 37900 3790 100.78 -24244 11046 -35289 -35289 0.37431 0.2098 -0.011429 14025 2023-02-14 13:24:50,021 INFO [main.py:643]
{rank 0/100} MD step = 38000 step time: 00:00:00.020345 Performance: 308.333 ns/day 0.078 hours/ns 35.687 steps/s 2023-02-14 13:24:50,798 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38000 3800 100.46 -24213 11010 -35223 -35223 0.37572 0.21155 -0.011715 14077 2023-02-14 13:24:52,839 INFO [main.py:643]
{rank 0/100} MD step = 38100 step time: 00:00:00.021925 Performance: 308.329 ns/day 0.078 hours/ns 35.686 steps/s 2023-02-14 13:24:53,389 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38100 3810 99.261 -24406 10879 -35285 -35285 0.375 0.21083 -0.011858 14090 2023-02-14 13:24:55,501 INFO [main.py:643]
{rank 0/100} MD step = 38200 step time: 00:00:00.020471 Performance: 308.369 ns/day 0.078 hours/ns 35.691 steps/s 2023-02-14 13:24:55,969 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38200 3820 100.77 -24129 11045 -35173 -35173 0.37634 0.21087 -0.01182 14146 2023-02-14 13:24:58,136 INFO [main.py:643]
{rank 0/100} MD step = 38300 step time: 00:00:00.020444 Performance: 308.417 ns/day 0.078 hours/ns 35.696 steps/s 2023-02-14 13:24:58,560 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38300 3830 101.2 -24209 11092 -35301 -35301 0.37762 0.21205 -0.012001 14193 2023-02-14 13:25:00,867 INFO [main.py:643]
{rank 0/100} MD step = 38400 step time: 00:00:00.020466 Performance: 308.437 ns/day 0.078 hours/ns 35.699 steps/s 2023-02-14 13:25:01,692 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38400 3840 100.64 -24084 11031 -35115 -35115 0.37762 0.21178 -0.011744 14259 2023-02-14 13:25:03,802 INFO [main.py:643]
{rank 0/100} MD step = 38500 step time: 00:00:00.020361 Performance: 308.399 ns/day 0.078 hours/ns 35.694 steps/s 2023-02-14 13:25:04,494 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38500 3850 100.63 -24148 11029 -35177 -35177 0.37884 0.21258 -0.012429 14283 2023-02-14 13:25:06,579 INFO [main.py:643]
{rank 0/100} MD step = 38600 step time: 00:00:00.020353 Performance: 308.406 ns/day 0.078 hours/ns 35.695 steps/s 2023-02-14 13:25:07,199 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38600 3860 99.981 -24206 10958 -35164 -35164 0.3789 0.21266 -0.01222 14326 2023-02-14 13:25:09,271 INFO [main.py:643]
{rank 0/100} MD step = 38700 step time: 00:00:00.020413 Performance: 308.437 ns/day 0.078 hours/ns 35.699 steps/s 2023-02-14 13:25:09,810 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38700 3870 99.507 -24291 10906 -35197 -35197 0.37906 0.2142 -0.012705 14375 2023-02-14 13:25:11,965 INFO [main.py:643]
{rank 0/100} MD step = 38800 step time: 00:00:00.020218 Performance: 308.467 ns/day 0.078 hours/ns 35.702 steps/s 2023-02-14 13:25:12,652 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38800 3880 98.79 -24194 10827 -35021 -35021 0.3796 0.21357 -0.012191 14387 2023-02-14 13:25:14,739 INFO [main.py:643]
{rank 0/100} MD step = 38900 step time: 00:00:00.020611 Performance: 308.475 ns/day 0.078 hours/ns 35.703 steps/s 2023-02-14 13:25:15,207 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 38900 3890 98.445 -24587 10790 -35377 -35377 0.38116 0.21245 -0.013067 14470 2023-02-14 13:25:17,288 INFO [main.py:643]
{rank 0/100} MD step = 39000 step time: 00:00:00.020452 Performance: 308.546 ns/day 0.078 hours/ns 35.711 steps/s 2023-02-14 13:25:18,664 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39000 3900 100.18 -24440 10980 -35419 -35419 0.38094 0.21388 -0.011258 14487 2023-02-14 13:25:20,683 INFO [main.py:643]
{rank 0/100} MD step = 39100 step time: 00:00:00.020296 Performance: 308.379 ns/day 0.078 hours/ns 35.692 steps/s 2023-02-14 13:25:21,057 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39100 3910 99.26 -24179 10879 -35058 -35058 0.38261 0.21442 -0.012191 14525 2023-02-14 13:25:23,327 INFO [main.py:643]
{rank 0/100} MD step = 39200 step time: 00:00:00.020374 Performance: 308.423 ns/day 0.078 hours/ns 35.697 steps/s 2023-02-14 13:25:24,362 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39200 3920 100.59 -24430 11025 -35455 -35455 0.3841 0.21473 -0.01181 14540 2023-02-14 13:25:26,452 INFO [main.py:643]
{rank 0/100} MD step = 39300 step time: 00:00:00.020379 Performance: 308.332 ns/day 0.078 hours/ns 35.687 steps/s 2023-02-14 13:25:26,982 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39300 3930 98.876 -24704 10837 -35541 -35541 0.38466 0.21425 -0.011048 14594 2023-02-14 13:25:29,127 INFO [main.py:643]
{rank 0/100} MD step = 39400 step time: 00:00:00.020487 Performance: 308.368 ns/day 0.078 hours/ns 35.691 steps/s 2023-02-14 13:25:29,668 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39400 3940 102.38 -24094 11221 -35316 -35316 0.38543 0.2151 -0.011048 14638 2023-02-14 13:25:31,760 INFO [main.py:643]
{rank 0/100} MD step = 39500 step time: 00:00:00.020203 Performance: 308.415 ns/day 0.078 hours/ns 35.696 steps/s 2023-02-14 13:25:32,325 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39500 3950 100.27 -24232 10989 -35221 -35221 0.38593 0.21547 -0.010553 14666 2023-02-14 13:25:34,451 INFO [main.py:643]
{rank 0/100} MD step = 39600 step time: 00:00:00.020410 Performance: 308.445 ns/day 0.078 hours/ns 35.700 steps/s 2023-02-14 13:25:34,965 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39600 3960 99.538 -24359 10909 -35269 -35269 0.38648 0.21594 -0.010124 14705 2023-02-14 13:25:37,093 INFO [main.py:643]
{rank 0/100} MD step = 39700 step time: 00:00:00.020219 Performance: 308.490 ns/day 0.078 hours/ns 35.705 steps/s 2023-02-14 13:25:37,687 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39700 3970 99.264 -24497 10879 -35377 -35377 0.38654 0.21661 -0.0098006 14723 2023-02-14 13:25:39,817 INFO [main.py:643]
{rank 0/100} MD step = 39800 step time: 00:00:00.020404 Performance: 308.511 ns/day 0.078 hours/ns 35.707 steps/s 2023-02-14 13:25:40,425 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39800 3980 100.22 -24297 10984 -35281 -35281 0.38787 0.21683 -0.011277 14761 2023-02-14 13:25:42,456 INFO [main.py:643]
{rank 0/100} MD step = 39900 step time: 00:00:00.020353 Performance: 308.556 ns/day 0.078 hours/ns 35.712 steps/s 2023-02-14 13:25:43,084 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 39900 3990 102.38 -23898 11221 -35119 -35119 0.39042 0.21883 -0.010229 14818 2023-02-14 13:25:45,107 INFO [main.py:643]
{rank 0/100} MD step = 40000 step time: 00:00:00.020355 Performance: 308.597 ns/day 0.078 hours/ns 35.717 steps/s 2023-02-14 13:25:45,784 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40000 4000 101.04 -24241 11074 -35315 -35315 0.39156 0.21952 -0.010515 14850 2023-02-14 13:25:47,803 INFO [main.py:643]
{rank 0/100} MD step = 40100 step time: 00:00:00.020569 Performance: 308.625 ns/day 0.078 hours/ns 35.721 steps/s 2023-02-14 13:25:48,180 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40100 4010 100.52 -24423 11017 -35440 -35440 0.39122 0.21997 -0.00921 14885 2023-02-14 13:25:50,451 INFO [main.py:643]
{rank 0/100} MD step = 40200 step time: 00:00:00.020300 Performance: 308.667 ns/day 0.078 hours/ns 35.725 steps/s 2023-02-14 13:25:51,053 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40200 4020 100.41 -24415 11005 -35420 -35420 0.39187 0.21933 -0.0096767 14912 2023-02-14 13:25:53,092 INFO [main.py:643]
{rank 0/100} MD step = 40300 step time: 00:00:00.020263 Performance: 308.710 ns/day 0.078 hours/ns 35.730 steps/s 2023-02-14 13:25:53,770 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40300 4030 100.11 -24283 10973 -35256 -35256 0.39252 0.21956 -0.0096386 14971 2023-02-14 13:25:55,797 INFO [main.py:643]
{rank 0/100} MD step = 40400 step time: 00:00:00.020363 Performance: 308.735 ns/day 0.078 hours/ns 35.733 steps/s 2023-02-14 13:25:56,502 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40400 4040 99.189 -24561 10871 -35432 -35432 0.39282 0.22024 -0.011077 14993 2023-02-14 13:25:58,532 INFO [main.py:643]
{rank 0/100} MD step = 40500 step time: 00:00:00.020345 Performance: 308.753 ns/day 0.078 hours/ns 35.735 steps/s 2023-02-14 13:25:59,125 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40500 4050 102.08 -24053 11188 -35241 -35241 0.39459 0.22162 -0.010896 15035 2023-02-14 13:26:01,222 INFO [main.py:643]
{rank 0/100} MD step = 40600 step time: 00:00:00.020356 Performance: 308.782 ns/day 0.078 hours/ns 35.739 steps/s 2023-02-14 13:26:02,028 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40600 4060 100.25 -24303 10987 -35290 -35290 0.39583 0.2234 -0.011886 15070 2023-02-14 13:26:04,072 INFO [main.py:643]
{rank 0/100} MD step = 40700 step time: 00:00:00.020423 Performance: 308.768 ns/day 0.078 hours/ns 35.737 steps/s 2023-02-14 13:26:04,742 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40700 4070 99.071 -24494 10858 -35353 -35353 0.39663 0.22338 -0.011258 15105 2023-02-14 13:26:06,826 INFO [main.py:643]
{rank 0/100} MD step = 40800 step time: 00:00:00.020676 Performance: 308.780 ns/day 0.078 hours/ns 35.738 steps/s 2023-02-14 13:26:07,194 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40800 4080 100.43 -24324 11007 -35331 -35331 0.39886 0.22409 -0.012325 15142 2023-02-14 13:26:09,481 INFO [main.py:643]
{rank 0/100} MD step = 40900 step time: 00:00:00.020364 Performance: 308.819 ns/day 0.078 hours/ns 35.743 steps/s 2023-02-14 13:26:10,058 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 40900 4090 100.75 -24312 11042 -35354 -35354 0.40044 0.22498 -0.013525 15188 2023-02-14 13:26:12,089 INFO [main.py:643]
{rank 0/100} MD step = 41000 step time: 00:00:00.020306 Performance: 308.870 ns/day 0.078 hours/ns 35.749 steps/s 2023-02-14 13:26:12,615 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41000 4100 101.04 -24195 11074 -35269 -35269 0.40056 0.22523 -0.012267 15214 2023-02-14 13:26:14,819 INFO [main.py:643]
{rank 0/100} MD step = 41100 step time: 00:00:00.020198 Performance: 308.888 ns/day 0.078 hours/ns 35.751 steps/s 2023-02-14 13:26:15,391 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41100 4110 100.43 -24252 11007 -35259 -35259 0.4009 0.22477 -0.011982 15256 2023-02-14 13:26:17,520 INFO [main.py:643]
{rank 0/100} MD step = 41200 step time: 00:00:00.020293 Performance: 308.914 ns/day 0.078 hours/ns 35.754 steps/s 2023-02-14 13:26:18,334 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41200 4120 100.3 -24307 10993 -35300 -35300 0.40073 0.22527 -0.011915 15290 2023-02-14 13:26:20,351 INFO [main.py:643]
{rank 0/100} MD step = 41300 step time: 00:00:00.020458 Performance: 308.905 ns/day 0.078 hours/ns 35.753 steps/s 2023-02-14 13:26:20,719 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41300 4130 100.93 -24049 11062 -35111 -35111 0.39998 0.22653 -0.011429 15324 2023-02-14 13:26:22,994 INFO [main.py:643]
{rank 0/100} MD step = 41400 step time: 00:00:00.021966 Performance: 308.946 ns/day 0.078 hours/ns 35.758 steps/s 2023-02-14 13:26:23,665 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41400 4140 99.708 -24301 10928 -35229 -35229 0.4012 0.22584 -0.012191 15350 2023-02-14 13:26:25,682 INFO [main.py:643]
{rank 0/100} MD step = 41500 step time: 00:00:00.020295 Performance: 308.974 ns/day 0.078 hours/ns 35.761 steps/s 2023-02-14 13:26:26,059 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41500 4150 101 -24158 11069 -35228 -35228 0.40175 0.22618 -0.01101 15410 2023-02-14 13:26:28,363 INFO [main.py:643]
{rank 0/100} MD step = 41600 step time: 00:00:00.020304 Performance: 309.005 ns/day 0.078 hours/ns 35.764 steps/s 2023-02-14 13:26:29,078 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41600 4160 99.676 -24391 10925 -35315 -35315 0.40312 0.22691 -0.01002 15438 2023-02-14 13:26:31,188 INFO [main.py:643]
{rank 0/100} MD step = 41700 step time: 00:00:00.020308 Performance: 308.997 ns/day 0.078 hours/ns 35.764 steps/s 2023-02-14 13:26:31,842 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41700 4170 100.14 -24202 10975 -35177 -35177 0.40282 0.22622 -0.010153 15473 2023-02-14 13:26:33,918 INFO [main.py:643]
{rank 0/100} MD step = 41800 step time: 00:00:00.020419 Performance: 309.015 ns/day 0.078 hours/ns 35.766 steps/s 2023-02-14 13:26:34,586 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41800 4180 98.958 -24512 10846 -35357 -35357 0.40383 0.22586 -0.011067 15511 2023-02-14 13:26:36,603 INFO [main.py:643]
{rank 0/100} MD step = 41900 step time: 00:00:00.020291 Performance: 309.044 ns/day 0.078 hours/ns 35.769 steps/s 2023-02-14 13:26:37,317 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 41900 4190 98.581 -24501 10805 -35306 -35306 0.40544 0.22714 -0.012572 15541 2023-02-14 13:26:39,368 INFO [main.py:643]
{rank 0/100} MD step = 42000 step time: 00:00:00.020248 Performance: 309.053 ns/day 0.078 hours/ns 35.770 steps/s 2023-02-14 13:26:39,895 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42000 4200 100.64 -24249 11030 -35279 -35279 0.40663 0.22889 -0.012572 15604 2023-02-14 13:26:42,035 INFO [main.py:643]
{rank 0/100} MD step = 42100 step time: 00:00:00.020541 Performance: 309.086 ns/day 0.078 hours/ns 35.774 steps/s 2023-02-14 13:26:42,740 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42100 4210 100.15 -24320 10976 -35297 -35297 0.40789 0.22942 -0.012229 15628 2023-02-14 13:26:44,859 INFO [main.py:643]
{rank 0/100} MD step = 42200 step time: 00:00:00.020385 Performance: 309.079 ns/day 0.078 hours/ns 35.773 steps/s 2023-02-14 13:26:45,388 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42200 4220 100.99 -24351 11069 -35421 -35421 0.40833 0.23028 -0.01322 15666 2023-02-14 13:26:47,602 INFO [main.py:643]
{rank 0/100} MD step = 42300 step time: 00:00:00.020384 Performance: 309.092 ns/day 0.078 hours/ns 35.775 steps/s 2023-02-14 13:26:48,291 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42300 4230 99.914 -24088 10951 -35039 -35039 0.40814 0.23093 -0.013144 15698 2023-02-14 13:26:50,324 INFO [main.py:643]
{rank 0/100} MD step = 42400 step time: 00:00:00.020319 Performance: 309.112 ns/day 0.078 hours/ns 35.777 steps/s 2023-02-14 13:26:50,966 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42400 4240 100.62 -24368 11028 -35397 -35397 0.40945 0.23163 -0.013163 15735 2023-02-14 13:26:53,078 INFO [main.py:643]
{rank 0/100} MD step = 42500 step time: 00:00:00.020331 Performance: 309.122 ns/day 0.078 hours/ns 35.778 steps/s 2023-02-14 13:26:53,565 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42500 4250 100.49 -24367 11014 -35381 -35381 0.40995 0.23203 -0.013067 15763 2023-02-14 13:26:55,957 INFO [main.py:643]
{rank 0/100} MD step = 42600 step time: 00:00:00.020148 Performance: 309.100 ns/day 0.078 hours/ns 35.776 steps/s 2023-02-14 13:26:56,495 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42600 4260 99.753 -24202 10933 -35135 -35135 0.41099 0.23213 -0.012629 15809 2023-02-14 13:26:58,739 INFO [main.py:643]
{rank 0/100} MD step = 42700 step time: 00:00:00.020256 Performance: 309.104 ns/day 0.078 hours/ns 35.776 steps/s 2023-02-14 13:26:59,402 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42700 4270 101.35 -24143 11108 -35252 -35252 0.4107 0.23352 -0.012115 15836 2023-02-14 13:27:01,438 INFO [main.py:643]
{rank 0/100} MD step = 42800 step time: 00:00:00.020260 Performance: 309.129 ns/day 0.078 hours/ns 35.779 steps/s 2023-02-14 13:27:02,080 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42800 4280 100.6 -24562 11026 -35588 -35588 0.41169 0.23514 -0.01242 15859 2023-02-14 13:27:04,120 INFO [main.py:643]
{rank 0/100} MD step = 42900 step time: 00:00:00.020261 Performance: 309.158 ns/day 0.078 hours/ns 35.782 steps/s 2023-02-14 13:27:04,736 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 42900 4290 98.909 -24410 10841 -35251 -35251 0.41257 0.23537 -0.01261 15900 2023-02-14 13:27:06,762 INFO [main.py:643]
{rank 0/100} MD step = 43000 step time: 00:00:00.020317 Performance: 309.197 ns/day 0.078 hours/ns 35.787 steps/s 2023-02-14 13:27:07,141 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43000 4300 100.28 -24226 10991 -35217 -35217 0.41409 0.23518 -0.012134 15940 2023-02-14 13:27:09,421 INFO [main.py:643]
{rank 0/100} MD step = 43100 step time: 00:00:00.020210 Performance: 309.232 ns/day 0.078 hours/ns 35.791 steps/s 2023-02-14 13:27:10,142 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43100 4310 100.71 -24294 11038 -35332 -35332 0.41343 0.23632 -0.010629 15988 2023-02-14 13:27:12,195 INFO [main.py:643]
{rank 0/100} MD step = 43200 step time: 00:00:00.020404 Performance: 309.237 ns/day 0.078 hours/ns 35.791 steps/s 2023-02-14 13:27:12,852 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43200 4320 100.02 -24353 10962 -35315 -35315 0.41461 0.23738 -0.011924 15982 2023-02-14 13:27:14,998 INFO [main.py:643]
{rank 0/100} MD step = 43300 step time: 00:00:00.020207 Performance: 309.235 ns/day 0.078 hours/ns 35.791 steps/s 2023-02-14 13:27:15,482 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43300 4330 100.5 -24227 11015 -35242 -35242 0.41397 0.23865 -0.012344 16016 2023-02-14 13:27:17,711 INFO [main.py:643]
{rank 0/100} MD step = 43400 step time: 00:00:00.020279 Performance: 309.255 ns/day 0.078 hours/ns 35.793 steps/s 2023-02-14 13:27:18,040 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43400 4340 99.825 -24310 10941 -35251 -35251 0.41548 0.23962 -0.012791 16092 2023-02-14 13:27:20,332 INFO [main.py:643]
{rank 0/100} MD step = 43500 step time: 00:00:00.020293 Performance: 309.299 ns/day 0.078 hours/ns 35.799 steps/s 2023-02-14 13:27:20,845 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43500 4350 100.37 -24333 11000 -35333 -35333 0.41416 0.23968 -0.013105 16138 2023-02-14 13:27:23,099 INFO [main.py:643]
{rank 0/100} MD step = 43600 step time: 00:00:00.020417 Performance: 309.306 ns/day 0.078 hours/ns 35.799 steps/s 2023-02-14 13:27:23,559 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43600 4360 99.63 -24459 10920 -35379 -35379 0.41568 0.23898 -0.013239 16152 2023-02-14 13:27:25,862 INFO [main.py:643]
{rank 0/100} MD step = 43700 step time: 00:00:00.020401 Performance: 309.314 ns/day 0.078 hours/ns 35.800 steps/s 2023-02-14 13:27:26,792 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43700 4370 100.21 -24470 10983 -35452 -35452 0.41576 0.23925 -0.013429 16187 2023-02-14 13:27:28,820 INFO [main.py:643]
{rank 0/100} MD step = 43800 step time: 00:00:00.020332 Performance: 309.272 ns/day 0.078 hours/ns 35.795 steps/s 2023-02-14 13:27:29,457 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43800 4380 101.16 -24371 11088 -35458 -35458 0.41527 0.23924 -0.012839 16235 2023-02-14 13:27:31,564 INFO [main.py:643]
{rank 0/100} MD step = 43900 step time: 00:00:00.020242 Performance: 309.285 ns/day 0.078 hours/ns 35.797 steps/s 2023-02-14 13:27:32,191 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 43900 4390 101.05 -24094 11076 -35169 -35169 0.41702 0.2395 -0.013334 16262 2023-02-14 13:27:34,228 INFO [main.py:643]
{rank 0/100} MD step = 44000 step time: 00:00:00.020322 Performance: 309.317 ns/day 0.078 hours/ns 35.801 steps/s 2023-02-14 13:27:37,108 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44000 4400 100.95 -24172 11064 -35237 -35237 0.4179 0.24198 -0.012896 16290 2023-02-14 13:27:39,126 INFO [main.py:643]
{rank 0/100} MD step = 44100 step time: 00:00:00.020374 Performance: 308.790 ns/day 0.078 hours/ns 35.740 steps/s 2023-02-14 13:27:41,050 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44100 4410 100.15 -24140 10977 -35117 -35117 0.41957 0.24234 -0.01381 16323 2023-02-14 13:27:43,509 INFO [main.py:643]
{rank 0/100} MD step = 44200 step time: 00:00:00.020158 Performance: 308.394 ns/day 0.078 hours/ns 35.694 steps/s 2023-02-14 13:27:45,094 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44200 4420 100.75 -24227 11043 -35270 -35270 0.4206 0.24275 -0.013658 16378 2023-02-14 13:27:47,109 INFO [main.py:643]
{rank 0/100} MD step = 44300 step time: 00:00:00.020507 Performance: 308.196 ns/day 0.078 hours/ns 35.671 steps/s 2023-02-14 13:27:47,515 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44300 4430 100.07 -24122 10968 -35090 -35090 0.42145 0.24331 -0.013791 16416 2023-02-14 13:27:49,748 INFO [main.py:643]
{rank 0/100} MD step = 44400 step time: 00:00:00.020322 Performance: 308.237 ns/day 0.078 hours/ns 35.676 steps/s 2023-02-14 13:27:50,251 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44400 4440 100.22 -23984 10985 -34969 -34969 0.4216 0.24352 -0.013382 16467 2023-02-14 13:27:52,387 INFO [main.py:643]
{rank 0/100} MD step = 44500 step time: 00:00:00.020455 Performance: 308.277 ns/day 0.078 hours/ns 35.680 steps/s 2023-02-14 13:27:52,912 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44500 4450 100.39 -24311 11003 -35314 -35314 0.42298 0.24375 -0.01442 16507 2023-02-14 13:27:55,047 INFO [main.py:643]
{rank 0/100} MD step = 44600 step time: 00:00:00.020374 Performance: 308.313 ns/day 0.078 hours/ns 35.684 steps/s 2023-02-14 13:27:55,684 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44600 4460 99.284 -24355 10882 -35237 -35237 0.42307 0.24467 -0.014677 16540 2023-02-14 13:27:57,704 INFO [main.py:643]
{rank 0/100} MD step = 44700 step time: 00:00:00.020232 Performance: 308.348 ns/day 0.078 hours/ns 35.688 steps/s 2023-02-14 13:27:58,353 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44700 4470 99.401 -24253 10894 -35148 -35148 0.42316 0.24615 -0.014801 16581 2023-02-14 13:28:00,385 INFO [main.py:643]
{rank 0/100} MD step = 44800 step time: 00:00:00.020371 Performance: 308.378 ns/day 0.078 hours/ns 35.692 steps/s 2023-02-14 13:28:01,014 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44800 4480 99.646 -24454 10921 -35376 -35376 0.42363 0.24725 -0.015772 16615 2023-02-14 13:28:03,054 INFO [main.py:643]
{rank 0/100} MD step = 44900 step time: 00:00:00.021647 Performance: 308.411 ns/day 0.078 hours/ns 35.696 steps/s 2023-02-14 13:28:04,167 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 44900 4490 101.43 -24255 11117 -35373 -35373 0.42427 0.24784 -0.016763 16657 2023-02-14 13:28:06,178 INFO [main.py:643]
{rank 0/100} MD step = 45000 step time: 00:00:00.020197 Performance: 308.332 ns/day 0.078 hours/ns 35.687 steps/s 2023-02-14 13:28:06,687 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45000 4500 100.4 -24382 11004 -35385 -35385 0.42536 0.24775 -0.017106 16687 2023-02-14 13:28:08,918 INFO [main.py:643]
{rank 0/100} MD step = 45100 step time: 00:00:00.020264 Performance: 308.347 ns/day 0.078 hours/ns 35.688 steps/s 2023-02-14 13:28:09,467 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45100 4510 101.85 -24282 11162 -35445 -35445 0.42742 0.24847 -0.016934 16713 2023-02-14 13:28:11,576 INFO [main.py:643]
{rank 0/100} MD step = 45200 step time: 00:00:00.020287 Performance: 308.382 ns/day 0.078 hours/ns 35.692 steps/s 2023-02-14 13:28:12,096 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45200 4520 100.81 -24357 11048 -35406 -35406 0.42845 0.24881 -0.016934 16765 2023-02-14 13:28:14,313 INFO [main.py:643]
{rank 0/100} MD step = 45300 step time: 00:00:00.020268 Performance: 308.398 ns/day 0.078 hours/ns 35.694 steps/s 2023-02-14 13:28:15,028 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45300 4530 101.04 -24126 11074 -35201 -35201 0.42899 0.24938 -0.017239 16810 2023-02-14 13:28:17,124 INFO [main.py:643]
{rank 0/100} MD step = 45400 step time: 00:00:00.020254 Performance: 308.395 ns/day 0.078 hours/ns 35.694 steps/s 2023-02-14 13:28:17,648 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45400 4540 100.61 -24249 11027 -35276 -35276 0.43037 0.25129 -0.016818 16839 2023-02-14 13:28:19,827 INFO [main.py:643]
{rank 0/100} MD step = 45500 step time: 00:00:00.020461 Performance: 308.419 ns/day 0.078 hours/ns 35.697 steps/s 2023-02-14 13:28:20,448 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45500 4550 100.35 -24283 10999 -35281 -35281 0.43164 0.2519 -0.016649 16886 2023-02-14 13:28:22,506 INFO [main.py:643]
{rank 0/100} MD step = 45600 step time: 00:00:00.020298 Performance: 308.449 ns/day 0.078 hours/ns 35.700 steps/s 2023-02-14 13:28:22,923 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45600 4560 99.855 -24395 10944 -35340 -35340 0.43225 0.25196 -0.016934 16924 2023-02-14 13:28:25,267 INFO [main.py:643]
{rank 0/100} MD step = 45700 step time: 00:00:00.020288 Performance: 308.458 ns/day 0.078 hours/ns 35.701 steps/s 2023-02-14 13:28:25,926 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45700 4570 100.41 -24283 11005 -35288 -35288 0.43298 0.25233 -0.015315 16968 2023-02-14 13:28:27,965 INFO [main.py:643]
{rank 0/100} MD step = 45800 step time: 00:00:00.020263 Performance: 308.483 ns/day 0.078 hours/ns 35.704 steps/s 2023-02-14 13:28:28,600 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45800 4580 100.45 -24297 11009 -35306 -35306 0.43355 0.25307 -0.015125 17014 2023-02-14 13:28:30,695 INFO [main.py:643]
{rank 0/100} MD step = 45900 step time: 00:00:00.020442 Performance: 308.500 ns/day 0.078 hours/ns 35.706 steps/s 2023-02-14 13:28:31,846 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 45900 4590 98.617 -24422 10809 -35230 -35230 0.43282 0.25323 -0.01402 17054 2023-02-14 13:28:33,881 INFO [main.py:643]
{rank 0/100} MD step = 46000 step time: 00:00:00.020214 Performance: 308.408 ns/day 0.078 hours/ns 35.695 steps/s 2023-02-14 13:28:34,494 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46000 4600 101.17 -24102 11088 -35190 -35190 0.43353 0.25416 -0.015315 17085 2023-02-14 13:28:36,604 INFO [main.py:643]
{rank 0/100} MD step = 46100 step time: 00:00:00.020339 Performance: 308.427 ns/day 0.078 hours/ns 35.698 steps/s 2023-02-14 13:28:37,272 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46100 4610 101.56 -24015 11131 -35147 -35147 0.43303 0.25451 -0.014477 17117 2023-02-14 13:28:39,312 INFO [main.py:643]
{rank 0/100} MD step = 46200 step time: 00:00:00.020342 Performance: 308.449 ns/day 0.078 hours/ns 35.700 steps/s 2023-02-14 13:28:39,695 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46200 4620 100.09 -24456 10970 -35427 -35427 0.43458 0.25575 -0.015715 17160 2023-02-14 13:28:41,936 INFO [main.py:643]
{rank 0/100} MD step = 46300 step time: 00:00:00.020382 Performance: 308.491 ns/day 0.078 hours/ns 35.705 steps/s 2023-02-14 13:28:43,294 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46300 4630 99.702 -24347 10928 -35275 -35275 0.43686 0.25586 -0.01562 17206 2023-02-14 13:28:45,314 INFO [main.py:643]
{rank 0/100} MD step = 46400 step time: 00:00:00.020374 Performance: 308.354 ns/day 0.078 hours/ns 35.689 steps/s 2023-02-14 13:28:45,899 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46400 4640 100.54 -24201 11019 -35220 -35220 0.43789 0.2572 -0.015296 17250 2023-02-14 13:28:48,032 INFO [main.py:643]
{rank 0/100} MD step = 46500 step time: 00:00:00.020371 Performance: 308.374 ns/day 0.078 hours/ns 35.691 steps/s 2023-02-14 13:28:48,640 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46500 4650 99.714 -24260 10929 -35189 -35189 0.43888 0.2579 -0.015677 17278 2023-02-14 13:28:50,692 INFO [main.py:643]
{rank 0/100} MD step = 46600 step time: 00:00:00.020356 Performance: 308.408 ns/day 0.078 hours/ns 35.695 steps/s 2023-02-14 13:28:51,334 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46600 4660 99.529 -24585 10908 -35493 -35493 0.43995 0.25918 -0.016991 17316 2023-02-14 13:28:53,372 INFO [main.py:643]
{rank 0/100} MD step = 46700 step time: 00:00:00.020321 Performance: 308.436 ns/day 0.078 hours/ns 35.699 steps/s 2023-02-14 13:28:53,967 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46700 4670 100.12 -24405 10973 -35379 -35379 0.44116 0.26101 -0.016877 17361 2023-02-14 13:28:55,984 INFO [main.py:643]
{rank 0/100} MD step = 46800 step time: 00:00:00.020316 Performance: 308.481 ns/day 0.078 hours/ns 35.704 steps/s 2023-02-14 13:28:57,324 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46800 4680 98.535 -24516 10800 -35315 -35315 0.44229 0.2607 -0.016534 17382 2023-02-14 13:28:59,648 INFO [main.py:643]
{rank 0/100} MD step = 46900 step time: 00:00:00.020213 Performance: 308.278 ns/day 0.078 hours/ns 35.680 steps/s 2023-02-14 13:29:00,228 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 46900 4690 99.771 -24384 10935 -35319 -35319 0.44246 0.26113 -0.017449 17435 2023-02-14 13:29:02,383 INFO [main.py:643]
{rank 0/100} MD step = 47000 step time: 00:00:00.020442 Performance: 308.294 ns/day 0.078 hours/ns 35.682 steps/s 2023-02-14 13:29:03,088 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47000 4700 100.67 -24295 11034 -35329 -35329 0.44425 0.2623 -0.016839 17477 2023-02-14 13:29:05,140 INFO [main.py:643]
{rank 0/100} MD step = 47100 step time: 00:00:00.020268 Performance: 308.305 ns/day 0.078 hours/ns 35.683 steps/s 2023-02-14 13:29:05,754 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47100 4710 99.505 -24406 10906 -35312 -35312 0.44399 0.26154 -0.015544 17512 2023-02-14 13:29:07,768 INFO [main.py:643]
{rank 0/100} MD step = 47200 step time: 00:00:00.020327 Performance: 308.345 ns/day 0.078 hours/ns 35.688 steps/s 2023-02-14 13:29:08,832 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47200 4720 100.97 -24159 11066 -35226 -35226 0.44395 0.26181 -0.015791 17573 2023-02-14 13:29:10,933 INFO [main.py:643]
{rank 0/100} MD step = 47300 step time: 00:00:00.020284 Performance: 308.261 ns/day 0.078 hours/ns 35.678 steps/s 2023-02-14 13:29:11,528 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47300 4730 99.644 -24333 10921 -35255 -35255 0.44475 0.26379 -0.015696 17597 2023-02-14 13:29:13,572 INFO [main.py:643]
{rank 0/100} MD step = 47400 step time: 00:00:00.020358 Performance: 308.299 ns/day 0.078 hours/ns 35.683 steps/s 2023-02-14 13:29:14,250 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47400 4740 99.471 -24337 10902 -35240 -35240 0.44692 0.26407 -0.016001 17633 2023-02-14 13:29:16,264 INFO [main.py:643]
{rank 0/100} MD step = 47500 step time: 00:00:00.020335 Performance: 308.324 ns/day 0.078 hours/ns 35.686 steps/s 2023-02-14 13:29:16,852 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47500 4750 99.669 -24396 10924 -35320 -35320 0.44886 0.26436 -0.016439 17660 2023-02-14 13:29:18,912 INFO [main.py:643]
{rank 0/100} MD step = 47600 step time: 00:00:00.020414 Performance: 308.360 ns/day 0.078 hours/ns 35.690 steps/s 2023-02-14 13:29:19,542 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47600 4760 98.494 -24841 10795 -35636 -35636 0.45052 0.26649 -0.01571 17684 2023-02-14 13:29:21,562 INFO [main.py:643]
{rank 0/100} MD step = 47700 step time: 00:00:00.020395 Performance: 308.395 ns/day 0.078 hours/ns 35.694 steps/s 2023-02-14 13:29:22,200 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47700 4770 98.922 -24528 10842 -35370 -35370 0.45214 0.26617 -0.015582 17755 2023-02-14 13:29:24,235 INFO [main.py:643]
{rank 0/100} MD step = 47800 step time: 00:00:00.020254 Performance: 308.425 ns/day 0.078 hours/ns 35.697 steps/s 2023-02-14 13:29:24,753 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47800 4780 101.56 -24424 11131 -35555 -35555 0.45414 0.26607 -0.014748 17782 2023-02-14 13:29:26,839 INFO [main.py:643]
{rank 0/100} MD step = 47900 step time: 00:00:00.020367 Performance: 308.470 ns/day 0.078 hours/ns 35.703 steps/s 2023-02-14 13:29:27,458 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 47900 4790 100.71 -24107 11038 -35145 -35145 0.45595 0.26697 -0.013806 17807 2023-02-14 13:29:29,479 INFO [main.py:643]
{rank 0/100} MD step = 48000 step time: 00:00:00.020397 Performance: 308.507 ns/day 0.078 hours/ns 35.707 steps/s 2023-02-14 13:29:30,245 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48000 4800 99.739 -24160 10932 -35091 -35091 0.45652 0.26748 -0.012915 17847 2023-02-14 13:29:32,440 INFO [main.py:643]
{rank 0/100} MD step = 48100 step time: 00:00:00.020331 Performance: 308.470 ns/day 0.078 hours/ns 35.703 steps/s 2023-02-14 13:29:33,041 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48100 4810 98.799 -24537 10828 -35365 -35365 0.45808 0.2692 -0.014306 17877 2023-02-14 13:29:35,101 INFO [main.py:643]
{rank 0/100} MD step = 48200 step time: 00:00:00.020391 Performance: 308.502 ns/day 0.078 hours/ns 35.706 steps/s 2023-02-14 13:29:35,663 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48200 4820 99.21 -24532 10873 -35405 -35405 0.45773 0.26962 -0.014172 17923 2023-02-14 13:29:37,804 INFO [main.py:643]
{rank 0/100} MD step = 48300 step time: 00:00:00.020259 Performance: 308.524 ns/day 0.078 hours/ns 35.709 steps/s 2023-02-14 13:29:38,427 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48300 4830 100.52 -24324 11017 -35341 -35341 0.45841 0.27064 -0.013429 17944 2023-02-14 13:29:40,445 INFO [main.py:643]
{rank 0/100} MD step = 48400 step time: 00:00:00.020285 Performance: 308.561 ns/day 0.078 hours/ns 35.713 steps/s 2023-02-14 13:29:40,964 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48400 4840 98.906 -24622 10840 -35462 -35462 0.45888 0.27131 -0.013553 17990 2023-02-14 13:29:43,101 INFO [main.py:643]
{rank 0/100} MD step = 48500 step time: 00:00:00.020242 Performance: 308.594 ns/day 0.078 hours/ns 35.717 steps/s 2023-02-14 13:29:43,556 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48500 4850 100.55 -24304 11020 -35324 -35324 0.45934 0.27278 -0.014106 18026 2023-02-14 13:29:45,733 INFO [main.py:643]
{rank 0/100} MD step = 48600 step time: 00:00:00.020317 Performance: 308.632 ns/day 0.078 hours/ns 35.721 steps/s 2023-02-14 13:29:46,207 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48600 4860 98.468 -24480 10792 -35272 -35272 0.4612 0.27325 -0.013715 18059 2023-02-14 13:29:48,379 INFO [main.py:643]
{rank 0/100} MD step = 48700 step time: 00:00:00.020240 Performance: 308.666 ns/day 0.078 hours/ns 35.725 steps/s 2023-02-14 13:29:48,870 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48700 4870 99.659 -24286 10923 -35208 -35208 0.46214 0.27225 -0.013925 18119 2023-02-14 13:29:51,017 INFO [main.py:643]
{rank 0/100} MD step = 48800 step time: 00:00:00.020388 Performance: 308.703 ns/day 0.078 hours/ns 35.729 steps/s 2023-02-14 13:29:51,489 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48800 4880 99.943 -24380 10954 -35334 -35334 0.46243 0.27356 -0.014429 18158 2023-02-14 13:29:53,671 INFO [main.py:643]
{rank 0/100} MD step = 48900 step time: 00:00:00.020318 Performance: 308.735 ns/day 0.078 hours/ns 35.733 steps/s 2023-02-14 13:29:54,144 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 48900 4890 99.384 -24463 10893 -35355 -35355 0.46456 0.27293 -0.013982 18202 2023-02-14 13:29:56,299 INFO [main.py:643]
{rank 0/100} MD step = 49000 step time: 00:00:00.020439 Performance: 308.774 ns/day 0.078 hours/ns 35.738 steps/s 2023-02-14 13:29:56,781 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49000 4900 98.037 -24557 10745 -35302 -35302 0.46656 0.27333 -0.013029 18233 2023-02-14 13:29:58,982 INFO [main.py:643]
{rank 0/100} MD step = 49100 step time: 00:00:00.020351 Performance: 308.800 ns/day 0.078 hours/ns 35.741 steps/s 2023-02-14 13:29:59,566 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49100 4910 100.61 -24121 11027 -35147 -35147 0.4686 0.27382 -0.012782 18255 2023-02-14 13:30:01,584 INFO [main.py:643]
{rank 0/100} MD step = 49200 step time: 00:00:00.020169 Performance: 308.844 ns/day 0.078 hours/ns 35.746 steps/s 2023-02-14 13:30:01,946 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49200 4920 101.66 -24126 11142 -35268 -35268 0.46951 0.27262 -0.012848 18305 2023-02-14 13:30:04,252 INFO [main.py:643]
{rank 0/100} MD step = 49300 step time: 00:00:00.020372 Performance: 308.873 ns/day 0.078 hours/ns 35.749 steps/s 2023-02-14 13:30:04,828 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49300 4930 100.45 -24203 11009 -35212 -35212 0.47105 0.27342 -0.012015 18326 2023-02-14 13:30:06,842 INFO [main.py:643]
{rank 0/100} MD step = 49400 step time: 00:00:00.020197 Performance: 308.919 ns/day 0.078 hours/ns 35.755 steps/s 2023-02-14 13:30:07,299 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49400 4940 100.15 -24295 10977 -35272 -35272 0.47242 0.27339 -0.012896 18365 2023-02-14 13:30:09,572 INFO [main.py:643]
{rank 0/100} MD step = 49500 step time: 00:00:00.020417 Performance: 308.934 ns/day 0.078 hours/ns 35.756 steps/s 2023-02-14 13:30:10,205 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49500 4950 100.24 -24136 10987 -35123 -35123 0.47445 0.27384 -0.012772 18400 2023-02-14 13:30:12,288 INFO [main.py:643]
{rank 0/100} MD step = 49600 step time: 00:00:00.020423 Performance: 308.952 ns/day 0.078 hours/ns 35.758 steps/s 2023-02-14 13:30:12,947 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49600 4960 99.034 -24546 10854 -35400 -35400 0.47526 0.27331 -0.012153 18425 2023-02-14 13:30:15,092 INFO [main.py:643]
{rank 0/100} MD step = 49700 step time: 00:00:00.020218 Performance: 308.950 ns/day 0.078 hours/ns 35.758 steps/s 2023-02-14 13:30:15,564 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49700 4970 99.322 -24396 10886 -35282 -35282 0.4762 0.27329 -0.013315 18472 2023-02-14 13:30:17,720 INFO [main.py:643]
{rank 0/100} MD step = 49800 step time: 00:00:00.020275 Performance: 308.988 ns/day 0.078 hours/ns 35.762 steps/s 2023-02-14 13:30:18,357 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49800 4980 100.83 -24196 11052 -35248 -35248 0.47707 0.27274 -0.013448 18504 2023-02-14 13:30:20,377 INFO [main.py:643]
{rank 0/100} MD step = 49900 step time: 00:00:00.020337 Performance: 309.019 ns/day 0.078 hours/ns 35.766 steps/s 2023-02-14 13:30:20,831 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 49900 4990 101.36 -24289 11110 -35399 -35399 0.47747 0.27362 -0.013936 18545 2023-02-14 13:30:23,028 INFO [main.py:643]
{rank 0/100} MD step = 50000 step time: 00:00:00.022058 Performance: 309.050 ns/day 0.078 hours/ns 35.770 steps/s 2023-02-14 13:30:23,690 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50000 5000 100.23 -24262 10986 -35247 -35247 0.47909 0.27405 -0.013563 18572 2023-02-14 13:30:25,708 INFO [main.py:643]
{rank 0/100} MD step = 50100 step time: 00:00:00.020317 Performance: 309.076 ns/day 0.078 hours/ns 35.773 steps/s 2023-02-14 13:30:26,373 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50100 5010 99.229 -24237 10876 -35112 -35112 0.47987 0.27443 -0.012877 18626 2023-02-14 13:30:28,410 INFO [main.py:643]
{rank 0/100} MD step = 50200 step time: 00:00:00.020314 Performance: 309.097 ns/day 0.078 hours/ns 35.775 steps/s 2023-02-14 13:30:29,037 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50200 5020 102.72 -23915 11258 -35172 -35172 0.48056 0.27453 -0.01381 18663 2023-02-14 13:30:31,065 INFO [main.py:643]
{rank 0/100} MD step = 50300 step time: 00:00:00.020074 Performance: 309.128 ns/day 0.078 hours/ns 35.779 steps/s 2023-02-14 13:30:31,657 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50300 5030 101.2 -24275 11091 -35366 -35366 0.48265 0.27512 -0.014744 18704 2023-02-14 13:30:33,691 INFO [main.py:643]
{rank 0/100} MD step = 50400 step time: 00:00:00.020451 Performance: 309.165 ns/day 0.078 hours/ns 35.783 steps/s 2023-02-14 13:30:34,171 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50400 5040 100.6 -24348 11026 -35374 -35374 0.48344 0.27605 -0.016077 18739 2023-02-14 13:30:36,307 INFO [main.py:643]
{rank 0/100} MD step = 50500 step time: 00:00:00.020340 Performance: 309.204 ns/day 0.078 hours/ns 35.787 steps/s 2023-02-14 13:30:36,877 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50500 5050 98.959 -24550 10846 -35396 -35396 0.4854 0.27556 -0.015887 18760 2023-02-14 13:30:38,943 INFO [main.py:643]
{rank 0/100} MD step = 50600 step time: 00:00:00.020482 Performance: 309.238 ns/day 0.078 hours/ns 35.791 steps/s 2023-02-14 13:30:39,323 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50600 5060 101.76 -24170 11153 -35323 -35323 0.48612 0.27594 -0.016039 18814 2023-02-14 13:30:41,573 INFO [main.py:643]
{rank 0/100} MD step = 50700 step time: 00:00:00.020361 Performance: 309.274 ns/day 0.078 hours/ns 35.796 steps/s 2023-02-14 13:30:42,002 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50700 5070 100.32 -24290 10995 -35285 -35285 0.48723 0.27697 -0.015734 18868 2023-02-14 13:30:44,214 INFO [main.py:643]
{rank 0/100} MD step = 50800 step time: 00:00:00.020235 Performance: 309.307 ns/day 0.078 hours/ns 35.799 steps/s 2023-02-14 13:30:44,705 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50800 5080 100.44 -24025 11008 -35033 -35033 0.48856 0.27716 -0.01662 18913 2023-02-14 13:30:46,862 INFO [main.py:643]
{rank 0/100} MD step = 50900 step time: 00:00:00.020354 Performance: 309.339 ns/day 0.078 hours/ns 35.803 steps/s 2023-02-14 13:30:47,440 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 50900 5090 99.665 -24522 10923 -35445 -35445 0.48721 0.27758 -0.016191 18924 2023-02-14 13:30:49,499 INFO [main.py:643]
{rank 0/100} MD step = 51000 step time: 00:00:00.020158 Performance: 309.373 ns/day 0.078 hours/ns 35.807 steps/s 2023-02-14 13:30:50,051 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51000 5100 101.46 -24359 11120 -35479 -35479 0.48715 0.27842 -0.01661 18974 2023-02-14 13:30:52,154 INFO [main.py:643]
{rank 0/100} MD step = 51100 step time: 00:00:00.020424 Performance: 309.403 ns/day 0.078 hours/ns 35.811 steps/s 2023-02-14 13:30:52,616 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51100 5110 99.122 -24412 10864 -35275 -35275 0.48815 0.2791 -0.01743 19019 2023-02-14 13:30:54,829 INFO [main.py:643]
{rank 0/100} MD step = 51200 step time: 00:00:00.020348 Performance: 309.428 ns/day 0.078 hours/ns 35.813 steps/s 2023-02-14 13:30:55,441 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51200 5120 98.344 -24441 10779 -35219 -35219 0.48959 0.28108 -0.01732 19059 2023-02-14 13:30:57,455 INFO [main.py:643]
{rank 0/100} MD step = 51300 step time: 00:00:00.021137 Performance: 309.464 ns/day 0.078 hours/ns 35.818 steps/s 2023-02-14 13:30:58,091 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51300 5130 100.96 -24338 11066 -35404 -35404 0.49031 0.2805 -0.017506 19103 2023-02-14 13:31:00,107 INFO [main.py:643]
{rank 0/100} MD step = 51400 step time: 00:00:00.020415 Performance: 309.494 ns/day 0.078 hours/ns 35.821 steps/s 2023-02-14 13:31:00,472 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51400 5140 100.96 -24143 11066 -35208 -35208 0.49052 0.28141 -0.016191 19117 2023-02-14 13:31:02,731 INFO [main.py:643]
{rank 0/100} MD step = 51500 step time: 00:00:00.020359 Performance: 309.530 ns/day 0.078 hours/ns 35.825 steps/s 2023-02-14 13:31:03,238 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51500 5150 100.99 -24300 11069 -35369 -35369 0.49083 0.28226 -0.016977 19158 2023-02-14 13:31:05,387 INFO [main.py:643]
{rank 0/100} MD step = 51600 step time: 00:00:00.020416 Performance: 309.559 ns/day 0.078 hours/ns 35.829 steps/s 2023-02-14 13:31:06,099 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51600 5160 99.704 -24402 10928 -35330 -35330 0.49084 0.28334 -0.015639 19199 2023-02-14 13:31:08,120 INFO [main.py:643]
{rank 0/100} MD step = 51700 step time: 00:00:00.020415 Performance: 309.572 ns/day 0.078 hours/ns 35.830 steps/s 2023-02-14 13:31:08,886 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51700 5170 99.588 -24305 10915 -35220 -35220 0.49191 0.2839 -0.016496 19240 2023-02-14 13:31:10,941 INFO [main.py:643]
{rank 0/100} MD step = 51800 step time: 00:00:00.020307 Performance: 309.565 ns/day 0.078 hours/ns 35.829 steps/s 2023-02-14 13:31:11,477 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51800 5180 99.655 -24397 10922 -35319 -35319 0.49275 0.28388 -0.01728 19259 2023-02-14 13:31:13,580 INFO [main.py:643]
{rank 0/100} MD step = 51900 step time: 00:00:00.020149 Performance: 309.598 ns/day 0.078 hours/ns 35.833 steps/s 2023-02-14 13:31:14,143 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 51900 5190 98.191 -24520 10762 -35282 -35282 0.49309 0.28377 -0.018134 19327 2023-02-14 13:31:16,222 INFO [main.py:643]
{rank 0/100} MD step = 52000 step time: 00:00:00.020377 Performance: 309.630 ns/day 0.078 hours/ns 35.837 steps/s 2023-02-14 13:31:16,657 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52000 5200 99.503 -24427 10906 -35332 -35332 0.49428 0.28409 -0.016468 19342 2023-02-14 13:31:18,907 INFO [main.py:643]
{rank 0/100} MD step = 52100 step time: 00:00:00.020355 Performance: 309.652 ns/day 0.078 hours/ns 35.839 steps/s 2023-02-14 13:31:19,509 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52100 5210 100.84 -24360 11052 -35412 -35412 0.4945 0.28343 -0.016344 19380 2023-02-14 13:31:21,520 INFO [main.py:643]
{rank 0/100} MD step = 52200 step time: 00:00:00.020157 Performance: 309.690 ns/day 0.077 hours/ns 35.844 steps/s 2023-02-14 13:31:22,196 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52200 5220 100.84 -24288 11052 -35340 -35340 0.49466 0.28429 -0.016463 19438 2023-02-14 13:31:24,488 INFO [main.py:643]
{rank 0/100} MD step = 52300 step time: 00:00:00.020353 Performance: 309.652 ns/day 0.078 hours/ns 35.839 steps/s 2023-02-14 13:31:25,103 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52300 5230 99.758 -24471 10934 -35404 -35404 0.49575 0.2851 -0.015868 19464 2023-02-14 13:31:27,121 INFO [main.py:643]
{rank 0/100} MD step = 52400 step time: 00:00:00.020406 Performance: 309.685 ns/day 0.077 hours/ns 35.843 steps/s 2023-02-14 13:31:27,513 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52400 5240 98.837 -24449 10833 -35281 -35281 0.49805 0.28571 -0.016172 19521 2023-02-14 13:31:29,779 INFO [main.py:643]
{rank 0/100} MD step = 52500 step time: 00:00:00.020199 Performance: 309.713 ns/day 0.077 hours/ns 35.846 steps/s 2023-02-14 13:31:30,404 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52500 5250 99.806 -24382 10939 -35321 -35321 0.49912 0.28642 -0.015029 19564 2023-02-14 13:31:32,413 INFO [main.py:643]
{rank 0/100} MD step = 52600 step time: 00:00:00.020270 Performance: 309.746 ns/day 0.077 hours/ns 35.850 steps/s 2023-02-14 13:31:32,791 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52600 5260 99.938 -24357 10953 -35311 -35311 0.50068 0.28658 -0.015468 19599 2023-02-14 13:31:35,050 INFO [main.py:643]
{rank 0/100} MD step = 52700 step time: 00:00:00.020198 Performance: 309.778 ns/day 0.077 hours/ns 35.854 steps/s 2023-02-14 13:31:35,715 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52700 5270 98.77 -24344 10825 -35170 -35170 0.50191 0.28761 -0.016058 19636 2023-02-14 13:31:37,733 INFO [main.py:643]
{rank 0/100} MD step = 52800 step time: 00:00:00.020413 Performance: 309.800 ns/day 0.077 hours/ns 35.857 steps/s 2023-02-14 13:31:38,338 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52800 5280 99.91 -24358 10950 -35309 -35309 0.50186 0.28884 -0.017182 19655 2023-02-14 13:31:40,396 INFO [main.py:643]
{rank 0/100} MD step = 52900 step time: 00:00:00.020175 Performance: 309.827 ns/day 0.077 hours/ns 35.860 steps/s 2023-02-14 13:31:40,885 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 52900 5290 100.58 -24471 11023 -35494 -35494 0.50199 0.28908 -0.017944 19697 2023-02-14 13:31:43,056 INFO [main.py:643]
{rank 0/100} MD step = 53000 step time: 00:00:00.021035 Performance: 309.854 ns/day 0.077 hours/ns 35.863 steps/s 2023-02-14 13:31:43,669 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53000 5300 99.207 -24442 10873 -35316 -35316 0.50249 0.28857 -0.017906 19724 2023-02-14 13:31:45,725 INFO [main.py:643]
{rank 0/100} MD step = 53100 step time: 00:00:00.020187 Performance: 309.879 ns/day 0.077 hours/ns 35.866 steps/s 2023-02-14 13:31:46,185 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53100 5310 100.84 -24189 11052 -35241 -35241 0.50212 0.28908 -0.01822 19794 2023-02-14 13:31:48,348 INFO [main.py:643]
{rank 0/100} MD step = 53200 step time: 00:00:00.020317 Performance: 309.913 ns/day 0.077 hours/ns 35.870 steps/s 2023-02-14 13:31:48,958 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53200 5320 99.087 -24529 10860 -35389 -35389 0.50365 0.28885 -0.018896 19823 2023-02-14 13:31:50,972 INFO [main.py:643]
{rank 0/100} MD step = 53300 step time: 00:00:00.020228 Performance: 309.948 ns/day 0.077 hours/ns 35.874 steps/s 2023-02-14 13:31:51,515 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53300 5330 100.69 -24089 11036 -35125 -35125 0.5051 0.28891 -0.018706 19843 2023-02-14 13:31:53,629 INFO [main.py:643]
{rank 0/100} MD step = 53400 step time: 00:00:00.020291 Performance: 309.975 ns/day 0.077 hours/ns 35.877 steps/s 2023-02-14 13:31:54,391 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53400 5340 100.26 -24236 10989 -35224 -35224 0.50681 0.28958 -0.018249 19877 2023-02-14 13:31:56,523 INFO [main.py:643]
{rank 0/100} MD step = 53500 step time: 00:00:00.020208 Performance: 309.953 ns/day 0.077 hours/ns 35.874 steps/s 2023-02-14 13:31:57,167 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53500 5350 98.294 -24316 10773 -35090 -35090 0.50715 0.29127 -0.017791 19907 2023-02-14 13:31:59,191 INFO [main.py:643]
{rank 0/100} MD step = 53600 step time: 00:00:00.020430 Performance: 309.977 ns/day 0.077 hours/ns 35.877 steps/s 2023-02-14 13:31:59,701 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53600 5360 100.6 -24158 11026 -35184 -35184 0.50809 0.29204 -0.018168 19951 2023-02-14 13:32:01,826 INFO [main.py:643]
{rank 0/100} MD step = 53700 step time: 00:00:00.020259 Performance: 310.009 ns/day 0.077 hours/ns 35.881 steps/s 2023-02-14 13:32:02,442 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53700 5370 99.019 -24430 10853 -35282 -35282 0.50953 0.29232 -0.019068 20008 2023-02-14 13:32:04,551 INFO [main.py:643]
{rank 0/100} MD step = 53800 step time: 00:00:00.020442 Performance: 310.022 ns/day 0.077 hours/ns 35.882 steps/s 2023-02-14 13:32:05,080 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53800 5380 100.96 -24252 11065 -35317 -35317 0.50978 0.29284 -0.019811 20014 2023-02-14 13:32:07,225 INFO [main.py:643]
{rank 0/100} MD step = 53900 step time: 00:00:00.020274 Performance: 310.045 ns/day 0.077 hours/ns 35.885 steps/s 2023-02-14 13:32:07,829 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 53900 5390 101.42 -24180 11116 -35296 -35296 0.5102 0.29183 -0.019849 20030 2023-02-14 13:32:09,882 INFO [main.py:643]
{rank 0/100} MD step = 54000 step time: 00:00:00.020087 Performance: 310.072 ns/day 0.077 hours/ns 35.888 steps/s 2023-02-14 13:32:10,515 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54000 5400 100.38 -24108 11002 -35110 -35110 0.51211 0.29157 -0.019049 20080 2023-02-14 13:32:12,564 INFO [main.py:643]
{rank 0/100} MD step = 54100 step time: 00:00:00.020319 Performance: 310.093 ns/day 0.077 hours/ns 35.890 steps/s 2023-02-14 13:32:13,659 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54100 5410 98.754 -24212 10824 -35036 -35036 0.51236 0.2916 -0.018439 20116 2023-02-14 13:32:15,845 INFO [main.py:643]
{rank 0/100} MD step = 54200 step time: 00:00:00.020204 Performance: 309.992 ns/day 0.077 hours/ns 35.879 steps/s 2023-02-14 13:32:16,652 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54200 5420 99.467 -24438 10902 -35340 -35340 0.51291 0.29199 -0.017677 20139 2023-02-14 13:32:19,009 INFO [main.py:643]
{rank 0/100} MD step = 54300 step time: 00:00:00.020292 Performance: 309.914 ns/day 0.077 hours/ns 35.870 steps/s 2023-02-14 13:32:20,125 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54300 5430 99.785 -24420 10937 -35356 -35356 0.51296 0.29137 -0.017296 20159 2023-02-14 13:32:22,797 INFO [main.py:643]
{rank 0/100} MD step = 54400 step time: 00:00:00.020245 Performance: 309.710 ns/day 0.077 hours/ns 35.846 steps/s 2023-02-14 13:32:23,592 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54400 5440 100.33 -24466 10996 -35462 -35462 0.5151 0.29192 -0.017315 20197 2023-02-14 13:32:25,620 INFO [main.py:643]
{rank 0/100} MD step = 54500 step time: 00:00:00.020217 Performance: 309.704 ns/day 0.077 hours/ns 35.845 steps/s 2023-02-14 13:32:26,261 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54500 5450 98.77 -24465 10825 -35290 -35290 0.51647 0.29198 -0.016706 20249 2023-02-14 13:32:28,284 INFO [main.py:643]
{rank 0/100} MD step = 54600 step time: 00:00:00.020246 Performance: 309.729 ns/day 0.077 hours/ns 35.848 steps/s 2023-02-14 13:32:28,944 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54600 5460 98.51 -24463 10797 -35260 -35260 0.51702 0.29273 -0.015639 20291 2023-02-14 13:32:30,956 INFO [main.py:643]
{rank 0/100} MD step = 54700 step time: 00:00:00.020129 Performance: 309.753 ns/day 0.077 hours/ns 35.851 steps/s 2023-02-14 13:32:31,366 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54700 5470 100.57 -24407 11023 -35430 -35430 0.51767 0.29338 -0.016229 20305 2023-02-14 13:32:33,655 INFO [main.py:643]
{rank 0/100} MD step = 54800 step time: 00:00:00.020169 Performance: 309.771 ns/day 0.077 hours/ns 35.853 steps/s 2023-02-14 13:32:34,278 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54800 5480 98.142 -24486 10756 -35242 -35242 0.51915 0.29271 -0.016077 20340 2023-02-14 13:32:36,360 INFO [main.py:643]
{rank 0/100} MD step = 54900 step time: 00:00:00.020218 Performance: 309.788 ns/day 0.077 hours/ns 35.855 steps/s 2023-02-14 13:32:37,007 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 54900 5490 100.08 -24495 10969 -35464 -35464 0.5199 0.29358 -0.015582 20380 2023-02-14 13:32:39,037 INFO [main.py:643]
{rank 0/100} MD step = 55000 step time: 00:00:00.020271 Performance: 309.811 ns/day 0.077 hours/ns 35.858 steps/s 2023-02-14 13:32:39,778 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55000 5500 98.602 -24593 10807 -35400 -35400 0.52037 0.29339 -0.015925 20411 2023-02-14 13:32:41,786 INFO [main.py:643]
{rank 0/100} MD step = 55100 step time: 00:00:00.020318 Performance: 309.819 ns/day 0.077 hours/ns 35.859 steps/s 2023-02-14 13:32:42,453 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55100 5510 99.938 -24127 10953 -35080 -35080 0.52012 0.29432 -0.015658 20455 2023-02-14 13:32:44,513 INFO [main.py:643]
{rank 0/100} MD step = 55200 step time: 00:00:00.020367 Performance: 309.831 ns/day 0.077 hours/ns 35.860 steps/s 2023-02-14 13:32:45,237 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55200 5520 100.83 -23988 11051 -35039 -35039 0.52101 0.29403 -0.01621 20498 2023-02-14 13:32:47,393 INFO [main.py:643]
{rank 0/100} MD step = 55300 step time: 00:00:00.020276 Performance: 309.813 ns/day 0.077 hours/ns 35.858 steps/s 2023-02-14 13:32:47,829 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55300 5530 100.54 -24245 11020 -35264 -35264 0.52209 0.29605 -0.016706 20520 2023-02-14 13:32:50,111 INFO [main.py:643]
{rank 0/100} MD step = 55400 step time: 00:00:00.020265 Performance: 309.827 ns/day 0.077 hours/ns 35.860 steps/s 2023-02-14 13:32:50,738 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55400 5540 100.89 -24336 11058 -35394 -35394 0.52207 0.29529 -0.017791 20545 2023-02-14 13:32:52,790 INFO [main.py:643]
{rank 0/100} MD step = 55500 step time: 00:00:00.020190 Performance: 309.849 ns/day 0.077 hours/ns 35.862 steps/s 2023-02-14 13:32:53,445 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55500 5550 101.11 -24098 11082 -35180 -35180 0.5232 0.29696 -0.01703 20600 2023-02-14 13:32:55,467 INFO [main.py:643]
{rank 0/100} MD step = 55600 step time: 00:00:00.020466 Performance: 309.871 ns/day 0.077 hours/ns 35.865 steps/s 2023-02-14 13:32:56,022 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55600 5560 99.71 -24411 10928 -35340 -35340 0.52283 0.2972 -0.016363 20635 2023-02-14 13:32:58,176 INFO [main.py:643]
{rank 0/100} MD step = 55700 step time: 00:00:00.020184 Performance: 309.887 ns/day 0.077 hours/ns 35.867 steps/s 2023-02-14 13:32:58,715 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55700 5570 100.68 -24238 11034 -35272 -35272 0.52264 0.29758 -0.017068 20681 2023-02-14 13:33:00,840 INFO [main.py:643]
{rank 0/100} MD step = 55800 step time: 00:00:00.020194 Performance: 309.912 ns/day 0.077 hours/ns 35.869 steps/s 2023-02-14 13:33:01,480 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55800 5580 98.512 -24663 10797 -35460 -35460 0.52352 0.29704 -0.01713 20714 2023-02-14 13:33:03,511 INFO [main.py:643]
{rank 0/100} MD step = 55900 step time: 00:00:00.020176 Performance: 309.935 ns/day 0.077 hours/ns 35.872 steps/s 2023-02-14 13:33:03,949 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 55900 5590 101.34 -24075 11107 -35182 -35182 0.52536 0.29619 -0.016306 20772 2023-02-14 13:33:06,218 INFO [main.py:643]
{rank 0/100} MD step = 56000 step time: 00:00:00.020267 Performance: 309.951 ns/day 0.077 hours/ns 35.874 steps/s 2023-02-14 13:33:06,719 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56000 5600 99.23 -24381 10876 -35256 -35256 0.52529 0.29709 -0.01621 20789 2023-02-14 13:33:08,908 INFO [main.py:643]
{rank 0/100} MD step = 56100 step time: 00:00:00.020185 Performance: 309.971 ns/day 0.077 hours/ns 35.876 steps/s 2023-02-14 13:33:09,577 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56100 5610 100.73 -24243 11040 -35283 -35283 0.52503 0.29755 -0.016477 20828 2023-02-14 13:33:11,588 INFO [main.py:643]
{rank 0/100} MD step = 56200 step time: 00:00:00.020277 Performance: 309.992 ns/day 0.077 hours/ns 35.879 steps/s 2023-02-14 13:33:12,057 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56200 5620 100.36 -24200 11000 -35200 -35200 0.52536 0.29743 -0.015658 20875 2023-02-14 13:33:14,404 INFO [main.py:643]
{rank 0/100} MD step = 56300 step time: 00:00:00.020143 Performance: 309.986 ns/day 0.077 hours/ns 35.878 steps/s 2023-02-14 13:33:14,917 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56300 5630 101.02 -24004 11072 -35076 -35076 0.52555 0.29914 -0.016191 20887 2023-02-14 13:33:17,104 INFO [main.py:643]
{rank 0/100} MD step = 56400 step time: 00:00:00.020296 Performance: 310.003 ns/day 0.077 hours/ns 35.880 steps/s 2023-02-14 13:33:17,813 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56400 5640 99.821 -24387 10940 -35327 -35327 0.52647 0.30002 -0.016868 20921 2023-02-14 13:33:19,822 INFO [main.py:643]
{rank 0/100} MD step = 56500 step time: 00:00:00.020179 Performance: 310.017 ns/day 0.077 hours/ns 35.882 steps/s 2023-02-14 13:33:20,695 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56500 5650 101.07 -24343 11077 -35420 -35420 0.52818 0.30066 -0.017025 20957 2023-02-14 13:33:22,712 INFO [main.py:643]
{rank 0/100} MD step = 56600 step time: 00:00:00.020336 Performance: 309.997 ns/day 0.077 hours/ns 35.879 steps/s 2023-02-14 13:33:24,551 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56600 5660 100.32 -24253 10996 -35249 -35249 0.53019 0.3015 -0.016172 21002 2023-02-14 13:33:26,581 INFO [main.py:643]
{rank 0/100} MD step = 56700 step time: 00:00:00.020337 Performance: 309.785 ns/day 0.077 hours/ns 35.855 steps/s 2023-02-14 13:33:27,199 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56700 5670 100.75 -24109 11042 -35152 -35152 0.53053 0.3026 -0.016401 21043 2023-02-14 13:33:29,228 INFO [main.py:643]
{rank 0/100} MD step = 56800 step time: 00:00:00.020277 Performance: 309.812 ns/day 0.077 hours/ns 35.858 steps/s 2023-02-14 13:33:29,761 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56800 5680 100.47 -24317 11012 -35328 -35328 0.53057 0.30318 -0.016134 21081 2023-02-14 13:33:31,846 INFO [main.py:643]
{rank 0/100} MD step = 56900 step time: 00:00:00.020104 Performance: 309.846 ns/day 0.077 hours/ns 35.862 steps/s 2023-02-14 13:33:32,475 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 56900 5690 101.22 -24372 11094 -35465 -35465 0.53138 0.30456 -0.016363 21099 2023-02-14 13:33:34,512 INFO [main.py:643]
{rank 0/100} MD step = 57000 step time: 00:00:00.020172 Performance: 309.870 ns/day 0.077 hours/ns 35.865 steps/s 2023-02-14 13:33:35,140 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57000 5700 100.35 -24252 10998 -35251 -35251 0.53275 0.30553 -0.016687 21130 2023-02-14 13:33:37,173 INFO [main.py:643]
{rank 0/100} MD step = 57100 step time: 00:00:00.020282 Performance: 309.894 ns/day 0.077 hours/ns 35.867 steps/s 2023-02-14 13:33:37,790 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57100 5710 98.925 -24579 10842 -35422 -35422 0.53252 0.30663 -0.017106 21173 2023-02-14 13:33:39,818 INFO [main.py:643]
{rank 0/100} MD step = 57200 step time: 00:00:00.020171 Performance: 309.922 ns/day 0.077 hours/ns 35.871 steps/s 2023-02-14 13:33:40,424 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57200 5720 100.53 -24346 11018 -35365 -35365 0.53392 0.30611 -0.017525 21197 2023-02-14 13:33:42,429 INFO [main.py:643]
{rank 0/100} MD step = 57300 step time: 00:00:00.020304 Performance: 309.956 ns/day 0.077 hours/ns 35.875 steps/s 2023-02-14 13:33:42,807 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57300 5730 99.447 -24489 10899 -35389 -35389 0.53546 0.30663 -0.016449 21217 2023-02-14 13:33:45,066 INFO [main.py:643]
{rank 0/100} MD step = 57400 step time: 00:00:00.020256 Performance: 309.986 ns/day 0.077 hours/ns 35.878 steps/s 2023-02-14 13:33:45,726 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57400 5740 100.77 -24185 11044 -35229 -35229 0.5365 0.30677 -0.016115 21285 2023-02-14 13:33:47,735 INFO [main.py:643]
{rank 0/100} MD step = 57500 step time: 00:00:00.020202 Performance: 310.008 ns/day 0.077 hours/ns 35.881 steps/s 2023-02-14 13:33:48,389 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57500 5750 99.141 -24608 10866 -35474 -35474 0.53712 0.30767 -0.015849 21308 2023-02-14 13:33:50,419 INFO [main.py:643]
{rank 0/100} MD step = 57600 step time: 00:00:00.020348 Performance: 310.028 ns/day 0.077 hours/ns 35.883 steps/s 2023-02-14 13:33:50,935 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57600 5760 100.32 -24259 10995 -35254 -35254 0.53694 0.30896 -0.016344 21363 2023-02-14 13:33:53,079 INFO [main.py:643]
{rank 0/100} MD step = 57700 step time: 00:00:00.020193 Performance: 310.053 ns/day 0.077 hours/ns 35.886 steps/s 2023-02-14 13:33:53,659 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57700 5770 100.32 -24186 10995 -35181 -35181 0.53653 0.30886 -0.016434 21399 2023-02-14 13:33:55,727 INFO [main.py:643]
{rank 0/100} MD step = 57800 step time: 00:00:00.020335 Performance: 310.080 ns/day 0.077 hours/ns 35.889 steps/s 2023-02-14 13:33:56,134 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57800 5780 99.531 -24333 10909 -35241 -35241 0.5351 0.30884 -0.017106 21429 2023-02-14 13:33:58,380 INFO [main.py:643]
{rank 0/100} MD step = 57900 step time: 00:00:00.020229 Performance: 310.105 ns/day 0.077 hours/ns 35.892 steps/s 2023-02-14 13:33:58,903 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 57900 5790 100.04 -24530 10965 -35495 -35495 0.53538 0.31049 -0.017115 21480 2023-02-14 13:34:00,988 INFO [main.py:643]
{rank 0/100} MD step = 58000 step time: 00:00:00.020269 Performance: 310.139 ns/day 0.077 hours/ns 35.896 steps/s 2023-02-14 13:34:01,453 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58000 5800 99.711 -24324 10928 -35253 -35253 0.53357 0.31086 -0.018877 21522 2023-02-14 13:34:03,625 INFO [main.py:643]
{rank 0/100} MD step = 58100 step time: 00:00:00.020262 Performance: 310.168 ns/day 0.077 hours/ns 35.899 steps/s 2023-02-14 13:34:04,205 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58100 5810 99.771 -24148 10935 -35083 -35083 0.53456 0.31164 -0.019315 21573 2023-02-14 13:34:06,243 INFO [main.py:643]
{rank 0/100} MD step = 58200 step time: 00:00:00.020315 Performance: 310.200 ns/day 0.077 hours/ns 35.903 steps/s 2023-02-14 13:34:06,855 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58200 5820 100.94 -24330 11063 -35393 -35393 0.53554 0.31267 -0.019153 21594 2023-02-14 13:34:08,874 INFO [main.py:643]
{rank 0/100} MD step = 58300 step time: 00:00:00.020390 Performance: 310.229 ns/day 0.077 hours/ns 35.906 steps/s 2023-02-14 13:34:09,480 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58300 5830 100.94 -24196 11063 -35259 -35259 0.53643 0.31327 -0.020039 21659 2023-02-14 13:34:11,502 INFO [main.py:643]
{rank 0/100} MD step = 58400 step time: 00:00:00.020242 Performance: 310.259 ns/day 0.077 hours/ns 35.910 steps/s 2023-02-14 13:34:12,065 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58400 5840 100.69 -24151 11036 -35187 -35187 0.53715 0.31438 -0.020592 21683 2023-02-14 13:34:14,158 INFO [main.py:643]
{rank 0/100} MD step = 58500 step time: 00:00:00.020284 Performance: 310.284 ns/day 0.077 hours/ns 35.912 steps/s 2023-02-14 13:34:14,803 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58500 5850 99.707 -24242 10928 -35170 -35170 0.53676 0.31493 -0.019411 21732 2023-02-14 13:34:16,812 INFO [main.py:643]
{rank 0/100} MD step = 58600 step time: 00:00:00.020417 Performance: 310.309 ns/day 0.077 hours/ns 35.915 steps/s 2023-02-14 13:34:17,439 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58600 5860 98.502 -24423 10796 -35219 -35219 0.53744 0.31458 -0.019001 21759 2023-02-14 13:34:19,452 INFO [main.py:643]
{rank 0/100} MD step = 58700 step time: 00:00:00.020298 Performance: 310.336 ns/day 0.077 hours/ns 35.919 steps/s 2023-02-14 13:34:19,908 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58700 5870 103.12 -23945 11303 -35247 -35247 0.53824 0.31591 -0.01843 21787 2023-02-14 13:34:22,079 INFO [main.py:643]
{rank 0/100} MD step = 58800 step time: 00:00:00.020436 Performance: 310.366 ns/day 0.077 hours/ns 35.922 steps/s 2023-02-14 13:34:22,767 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58800 5880 98.81 -24411 10830 -35241 -35241 0.53919 0.31581 -0.018268 21820 2023-02-14 13:34:24,851 INFO [main.py:643]
{rank 0/100} MD step = 58900 step time: 00:00:00.020232 Performance: 310.368 ns/day 0.077 hours/ns 35.922 steps/s 2023-02-14 13:34:25,390 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 58900 5890 101.38 -24173 11111 -35284 -35284 0.53957 0.31638 -0.018915 21851 2023-02-14 13:34:27,486 INFO [main.py:643]
{rank 0/100} MD step = 59000 step time: 00:00:00.020193 Performance: 310.396 ns/day 0.077 hours/ns 35.925 steps/s 2023-02-14 13:34:28,113 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59000 5900 100.57 -24379 11023 -35402 -35402 0.53963 0.3163 -0.01783 21886 2023-02-14 13:34:30,126 INFO [main.py:643]
{rank 0/100} MD step = 59100 step time: 00:00:00.020185 Performance: 310.423 ns/day 0.077 hours/ns 35.929 steps/s 2023-02-14 13:34:30,500 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59100 5910 99.092 -24455 10861 -35316 -35316 0.54003 0.3179 -0.016363 21907 2023-02-14 13:34:32,749 INFO [main.py:643]
{rank 0/100} MD step = 59200 step time: 00:00:00.020322 Performance: 310.454 ns/day 0.077 hours/ns 35.932 steps/s 2023-02-14 13:34:33,368 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59200 5920 98.888 -24257 10838 -35095 -35095 0.54055 0.31922 -0.01581 21964 2023-02-14 13:34:35,381 INFO [main.py:643]
{rank 0/100} MD step = 59300 step time: 00:00:00.020397 Performance: 310.482 ns/day 0.077 hours/ns 35.935 steps/s 2023-02-14 13:34:35,970 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59300 5930 99.612 -24519 10918 -35437 -35437 0.54117 0.31865 -0.014868 22000 2023-02-14 13:34:37,993 INFO [main.py:643]
{rank 0/100} MD step = 59400 step time: 00:00:00.020311 Performance: 310.514 ns/day 0.077 hours/ns 35.939 steps/s 2023-02-14 13:34:38,560 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59400 5940 100.58 -24614 11024 -35638 -35638 0.54086 0.31918 -0.015201 22010 2023-02-14 13:34:40,608 INFO [main.py:643]
{rank 0/100} MD step = 59500 step time: 00:00:00.020236 Performance: 310.545 ns/day 0.077 hours/ns 35.943 steps/s 2023-02-14 13:34:41,158 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59500 5950 100.31 -24260 10994 -35254 -35254 0.54222 0.31948 -0.014696 22087 2023-02-14 13:34:43,222 INFO [main.py:643]
{rank 0/100} MD step = 59600 step time: 00:00:00.020216 Performance: 310.577 ns/day 0.077 hours/ns 35.946 steps/s 2023-02-14 13:34:43,797 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59600 5960 99.532 -24298 10909 -35207 -35207 0.54401 0.31939 -0.014634 22125 2023-02-14 13:34:45,847 INFO [main.py:643]
{rank 0/100} MD step = 59700 step time: 00:00:00.020233 Performance: 310.606 ns/day 0.077 hours/ns 35.950 steps/s 2023-02-14 13:34:46,396 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59700 5970 99.612 -24394 10918 -35311 -35311 0.54521 0.3199 -0.014725 22173 2023-02-14 13:34:48,461 INFO [main.py:643]
{rank 0/100} MD step = 59800 step time: 00:00:00.020399 Performance: 310.638 ns/day 0.077 hours/ns 35.953 steps/s 2023-02-14 13:34:48,968 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59800 5980 99.973 -24396 10957 -35354 -35354 0.54536 0.32063 -0.015401 22198 2023-02-14 13:34:51,091 INFO [main.py:643]
{rank 0/100} MD step = 59900 step time: 00:00:00.020146 Performance: 310.666 ns/day 0.077 hours/ns 35.957 steps/s 2023-02-14 13:34:51,700 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 59900 5990 100.56 -24157 11021 -35178 -35178 0.54561 0.32185 -0.016039 22230 2023-02-14 13:34:53,730 INFO [main.py:643]
{rank 0/100} MD step = 60000 step time: 00:00:00.020061 Performance: 310.692 ns/day 0.077 hours/ns 35.960 steps/s 2023-02-14 13:34:54,342 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60000 6000 99.955 -24264 10955 -35219 -35219 0.5468 0.3215 -0.01581 22271 2023-02-14 13:34:56,357 INFO [main.py:643]
{rank 0/100} MD step = 60100 step time: 00:00:00.020112 Performance: 310.721 ns/day 0.077 hours/ns 35.963 steps/s 2023-02-14 13:34:56,980 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60100 6010 99.709 -24512 10928 -35440 -35440 0.54708 0.32122 -0.015334 22303 2023-02-14 13:34:58,997 INFO [main.py:643]
{rank 0/100} MD step = 60200 step time: 00:00:00.020189 Performance: 310.747 ns/day 0.077 hours/ns 35.966 steps/s 2023-02-14 13:34:59,444 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60200 6020 100.01 -24347 10962 -35308 -35308 0.547 0.32204 -0.015353 22345 2023-02-14 13:35:01,609 INFO [main.py:643]
{rank 0/100} MD step = 60300 step time: 00:00:00.020286 Performance: 310.778 ns/day 0.077 hours/ns 35.970 steps/s 2023-02-14 13:35:02,184 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60300 6030 99.721 -24448 10930 -35377 -35377 0.54675 0.32286 -0.014877 22379 2023-02-14 13:35:04,274 INFO [main.py:643]
{rank 0/100} MD step = 60400 step time: 00:00:00.020270 Performance: 310.799 ns/day 0.077 hours/ns 35.972 steps/s 2023-02-14 13:35:04,741 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60400 6040 99.988 -24184 10959 -35143 -35143 0.54757 0.32306 -0.014706 22401 2023-02-14 13:35:06,907 INFO [main.py:643]
{rank 0/100} MD step = 60500 step time: 00:00:00.020229 Performance: 310.827 ns/day 0.077 hours/ns 35.975 steps/s 2023-02-14 13:35:07,520 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60500 6050 100.42 -24211 11006 -35217 -35217 0.54815 0.32288 -0.014306 22442 2023-02-14 13:35:09,536 INFO [main.py:643]
{rank 0/100} MD step = 60600 step time: 00:00:00.020330 Performance: 310.854 ns/day 0.077 hours/ns 35.979 steps/s 2023-02-14 13:35:10,164 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60600 6060 101.06 -24207 11076 -35284 -35284 0.54877 0.32465 -0.014563 22499 2023-02-14 13:35:12,172 INFO [main.py:643]
{rank 0/100} MD step = 60700 step time: 00:00:00.020381 Performance: 310.881 ns/day 0.077 hours/ns 35.982 steps/s 2023-02-14 13:35:12,643 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60700 6070 99.106 -24312 10862 -35174 -35174 0.54927 0.32583 -0.014706 22527 2023-02-14 13:35:14,816 INFO [main.py:643]
{rank 0/100} MD step = 60800 step time: 00:00:00.020334 Performance: 310.906 ns/day 0.077 hours/ns 35.984 steps/s 2023-02-14 13:35:15,507 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60800 6080 99.803 -24308 10939 -35247 -35247 0.55043 0.32627 -0.014434 22566 2023-02-14 13:35:17,527 INFO [main.py:643]
{rank 0/100} MD step = 60900 step time: 00:00:00.020177 Performance: 310.918 ns/day 0.077 hours/ns 35.986 steps/s 2023-02-14 13:35:18,061 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 60900 6090 100.73 -24356 11040 -35396 -35396 0.5516 0.3276 -0.013234 22591 2023-02-14 13:35:20,295 INFO [main.py:643]
{rank 0/100} MD step = 61000 step time: 00:00:00.020167 Performance: 310.920 ns/day 0.077 hours/ns 35.986 steps/s 2023-02-14 13:35:20,917 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61000 6100 99.934 -24397 10953 -35350 -35350 0.55275 0.32768 -0.013944 22634 2023-02-14 13:35:22,942 INFO [main.py:643]
{rank 0/100} MD step = 61100 step time: 00:00:00.021855 Performance: 310.944 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 13:35:23,571 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61100 6110 99.714 -24572 10929 -35500 -35500 0.55427 0.32838 -0.013406 22649 2023-02-14 13:35:25,760 INFO [main.py:643]
{rank 0/100} MD step = 61200 step time: 00:00:00.020132 Performance: 310.942 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 13:35:26,126 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61200 6120 99.414 -24619 10896 -35515 -35515 0.5563 0.32809 -0.013591 22684 2023-02-14 13:35:28,387 INFO [main.py:643]
{rank 0/100} MD step = 61300 step time: 00:00:00.020296 Performance: 310.965 ns/day 0.077 hours/ns 35.991 steps/s 2023-02-14 13:35:28,983 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61300 6130 101.12 -24265 11083 -35347 -35347 0.55619 0.32821 -0.015068 22740 2023-02-14 13:35:30,996 INFO [main.py:643]
{rank 0/100} MD step = 61400 step time: 00:00:00.020424 Performance: 310.996 ns/day 0.077 hours/ns 35.995 steps/s 2023-02-14 13:35:31,658 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61400 6140 99.446 -24566 10899 -35466 -35466 0.55671 0.32809 -0.015391 22769 2023-02-14 13:35:33,702 INFO [main.py:643]
{rank 0/100} MD step = 61500 step time: 00:00:00.020328 Performance: 311.009 ns/day 0.077 hours/ns 35.996 steps/s 2023-02-14 13:35:34,237 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61500 6150 98.593 -24555 10806 -35361 -35361 0.55752 0.32812 -0.015277 22815 2023-02-14 13:35:36,348 INFO [main.py:643]
{rank 0/100} MD step = 61600 step time: 00:00:00.020254 Performance: 311.033 ns/day 0.077 hours/ns 35.999 steps/s 2023-02-14 13:35:36,931 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61600 6160 99.995 -24123 10960 -35082 -35082 0.55862 0.3283 -0.014687 22856 2023-02-14 13:35:39,081 INFO [main.py:643]
{rank 0/100} MD step = 61700 step time: 00:00:00.020300 Performance: 311.041 ns/day 0.077 hours/ns 36.000 steps/s 2023-02-14 13:35:39,771 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61700 6170 99.873 -24263 10946 -35209 -35209 0.55916 0.32864 -0.01601 22878 2023-02-14 13:35:41,842 INFO [main.py:643]
{rank 0/100} MD step = 61800 step time: 00:00:00.020215 Performance: 311.044 ns/day 0.077 hours/ns 36.000 steps/s 2023-02-14 13:35:42,256 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61800 6180 99.001 -24608 10851 -35458 -35458 0.55874 0.32855 -0.015277 22927 2023-02-14 13:35:44,675 INFO [main.py:643]
{rank 0/100} MD step = 61900 step time: 00:00:00.020499 Performance: 311.034 ns/day 0.077 hours/ns 35.999 steps/s 2023-02-14 13:35:45,360 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 61900 6190 100.06 -24509 10966 -35475 -35475 0.56011 0.32985 -0.015087 22968 2023-02-14 13:35:47,374 INFO [main.py:643]
{rank 0/100} MD step = 62000 step time: 00:00:00.020399 Performance: 311.048 ns/day 0.077 hours/ns 36.001 steps/s 2023-02-14 13:35:48,042 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62000 6200 101.41 -24051 11115 -35166 -35166 0.56016 0.33072 -0.014801 23021 2023-02-14 13:35:50,077 INFO [main.py:643]
{rank 0/100} MD step = 62100 step time: 00:00:00.020132 Performance: 311.062 ns/day 0.077 hours/ns 36.003 steps/s 2023-02-14 13:35:50,745 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62100 6210 100.41 -24202 11005 -35207 -35207 0.56194 0.33213 -0.014325 23062 2023-02-14 13:35:52,754 INFO [main.py:643]
{rank 0/100} MD step = 62200 step time: 00:00:00.020342 Performance: 311.080 ns/day 0.077 hours/ns 36.005 steps/s 2023-02-14 13:35:53,432 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62200 6220 99.215 -24612 10874 -35486 -35486 0.56266 0.33289 -0.01402 23085 2023-02-14 13:35:55,439 INFO [main.py:643]
{rank 0/100} MD step = 62300 step time: 00:00:00.020199 Performance: 311.097 ns/day 0.077 hours/ns 36.007 steps/s 2023-02-14 13:35:55,846 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62300 6230 99.613 -24325 10918 -35243 -35243 0.56222 0.3339 -0.013944 23131 2023-02-14 13:35:58,130 INFO [main.py:643]
{rank 0/100} MD step = 62400 step time: 00:00:00.020158 Performance: 311.112 ns/day 0.077 hours/ns 36.008 steps/s 2023-02-14 13:35:58,917 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62400 6240 101.01 -24264 11071 -35335 -35335 0.56241 0.3356 -0.014248 23167 2023-02-14 13:36:00,926 INFO [main.py:643]
{rank 0/100} MD step = 62500 step time: 00:00:00.020267 Performance: 311.109 ns/day 0.077 hours/ns 36.008 steps/s 2023-02-14 13:36:01,753 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62500 6250 99.656 -24284 10922 -35207 -35207 0.56274 0.33592 -0.014858 23203 2023-02-14 13:36:03,788 INFO [main.py:643]
{rank 0/100} MD step = 62600 step time: 00:00:00.020277 Performance: 311.093 ns/day 0.077 hours/ns 36.006 steps/s 2023-02-14 13:36:04,376 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62600 6260 99.606 -24588 10917 -35505 -35505 0.56243 0.33737 -0.014534 23231 2023-02-14 13:36:06,433 INFO [main.py:643]
{rank 0/100} MD step = 62700 step time: 00:00:00.020283 Performance: 311.117 ns/day 0.077 hours/ns 36.009 steps/s 2023-02-14 13:36:07,203 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62700 6270 99.502 -24298 10906 -35204 -35204 0.56369 0.33796 -0.014877 23285 2023-02-14 13:36:09,317 INFO [main.py:643]
{rank 0/100} MD step = 62800 step time: 00:00:00.020312 Performance: 311.098 ns/day 0.077 hours/ns 36.007 steps/s 2023-02-14 13:36:10,203 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62800 6280 101.4 -24329 11113 -35443 -35443 0.56304 0.33843 -0.015191 23307 2023-02-14 13:36:12,214 INFO [main.py:643]
{rank 0/100} MD step = 62900 step time: 00:00:00.020152 Performance: 311.077 ns/day 0.077 hours/ns 36.004 steps/s 2023-02-14 13:36:12,851 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 62900 6290 99.839 -24325 10943 -35267 -35267 0.56295 0.33939 -0.016172 23348 2023-02-14 13:36:15,416 INFO [main.py:643]
{rank 0/100} MD step = 63000 step time: 00:00:00.020154 Performance: 311.001 ns/day 0.077 hours/ns 35.996 steps/s 2023-02-14 13:36:15,982 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63000 6300 98.966 -24398 10847 -35244 -35244 0.56361 0.34002 -0.016972 23390 2023-02-14 13:36:18,082 INFO [main.py:643]
{rank 0/100} MD step = 63100 step time: 00:00:00.020119 Performance: 311.021 ns/day 0.077 hours/ns 35.998 steps/s 2023-02-14 13:36:18,726 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63100 6310 100.76 -23934 11044 -34978 -34978 0.5643 0.34036 -0.017791 23436 2023-02-14 13:36:20,747 INFO [main.py:643]
{rank 0/100} MD step = 63200 step time: 00:00:00.020197 Performance: 311.041 ns/day 0.077 hours/ns 36.000 steps/s 2023-02-14 13:36:21,481 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63200 6320 100.68 -24202 11035 -35237 -35237 0.56451 0.34116 -0.018515 23486 2023-02-14 13:36:23,516 INFO [main.py:643]
{rank 0/100} MD step = 63300 step time: 00:00:00.020395 Performance: 311.043 ns/day 0.077 hours/ns 36.000 steps/s 2023-02-14 13:36:24,052 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63300 6330 98.166 -24655 10759 -35415 -35415 0.56497 0.34135 -0.019192 23538 2023-02-14 13:36:26,192 INFO [main.py:643]
{rank 0/100} MD step = 63400 step time: 00:00:00.020128 Performance: 311.061 ns/day 0.077 hours/ns 36.002 steps/s 2023-02-14 13:36:27,047 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63400 6340 100.68 -24274 11034 -35309 -35309 0.56575 0.34132 -0.018868 23569 2023-02-14 13:36:29,201 INFO [main.py:643]
{rank 0/100} MD step = 63500 step time: 00:00:00.020271 Performance: 311.020 ns/day 0.077 hours/ns 35.998 steps/s 2023-02-14 13:36:29,871 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63500 6350 98.342 -24427 10778 -35205 -35205 0.56704 0.34162 -0.020277 23598 2023-02-14 13:36:31,888 INFO [main.py:643]
{rank 0/100} MD step = 63600 step time: 00:00:00.020341 Performance: 311.036 ns/day 0.077 hours/ns 36.000 steps/s 2023-02-14 13:36:32,554 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63600 6360 99.449 -24297 10900 -35196 -35196 0.56788 0.34128 -0.019373 23625 2023-02-14 13:36:34,584 INFO [main.py:643]
{rank 0/100} MD step = 63700 step time: 00:00:00.020181 Performance: 311.050 ns/day 0.077 hours/ns 36.001 steps/s 2023-02-14 13:36:35,118 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63700 6370 99.091 -24463 10861 -35324 -35324 0.56821 0.342 -0.019982 23663 2023-02-14 13:36:37,288 INFO [main.py:643]
{rank 0/100} MD step = 63800 step time: 00:00:00.020211 Performance: 311.063 ns/day 0.077 hours/ns 36.003 steps/s 2023-02-14 13:36:37,849 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63800 6380 99.358 -24529 10890 -35419 -35419 0.56845 0.34276 -0.019582 23701 2023-02-14 13:36:40,010 INFO [main.py:643]
{rank 0/100} MD step = 63900 step time: 00:00:00.020118 Performance: 311.073 ns/day 0.077 hours/ns 36.004 steps/s 2023-02-14 13:36:41,922 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 63900 6390 100.51 -24240 11016 -35256 -35256 0.56918 0.34296 -0.02042 23733 2023-02-14 13:36:43,998 INFO [main.py:643]
{rank 0/100} MD step = 64000 step time: 00:00:00.020280 Performance: 310.861 ns/day 0.077 hours/ns 35.979 steps/s 2023-02-14 13:36:44,814 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64000 6400 101.2 -24234 11092 -35326 -35326 0.57076 0.34205 -0.021125 23762 2023-02-14 13:36:46,932 INFO [main.py:643]
{rank 0/100} MD step = 64100 step time: 00:00:00.020271 Performance: 310.834 ns/day 0.077 hours/ns 35.976 steps/s 2023-02-14 13:36:47,527 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64100 6410 98.381 -24660 10783 -35443 -35443 0.57095 0.34366 -0.021887 23822 2023-02-14 13:36:49,600 INFO [main.py:643]
{rank 0/100} MD step = 64200 step time: 00:00:00.020312 Performance: 310.854 ns/day 0.077 hours/ns 35.978 steps/s 2023-02-14 13:36:50,145 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64200 6420 99.468 -24530 10902 -35432 -35432 0.57142 0.3433 -0.02263 23866 2023-02-14 13:36:52,318 INFO [main.py:643]
{rank 0/100} MD step = 64300 step time: 00:00:00.020464 Performance: 310.864 ns/day 0.077 hours/ns 35.980 steps/s 2023-02-14 13:36:53,098 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64300 6430 100.61 -24388 11027 -35415 -35415 0.57164 0.34354 -0.022154 23904 2023-02-14 13:36:55,235 INFO [main.py:643]
{rank 0/100} MD step = 64400 step time: 00:00:00.020234 Performance: 310.840 ns/day 0.077 hours/ns 35.977 steps/s 2023-02-14 13:36:55,829 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64400 6440 100.74 -24391 11041 -35431 -35431 0.57161 0.34391 -0.022516 23945 2023-02-14 13:36:57,876 INFO [main.py:643]
{rank 0/100} MD step = 64500 step time: 00:00:00.020265 Performance: 310.865 ns/day 0.077 hours/ns 35.980 steps/s 2023-02-14 13:36:58,479 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64500 6450 99.714 -24594 10929 -35523 -35523 0.57285 0.34451 -0.022058 23998 2023-02-14 13:37:00,564 INFO [main.py:643]
{rank 0/100} MD step = 64600 step time: 00:00:00.020155 Performance: 310.880 ns/day 0.077 hours/ns 35.982 steps/s 2023-02-14 13:37:01,197 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64600 6460 100.65 -24372 11031 -35404 -35404 0.57291 0.34444 -0.022458 24042 2023-02-14 13:37:03,296 INFO [main.py:643]
{rank 0/100} MD step = 64700 step time: 00:00:00.020308 Performance: 310.889 ns/day 0.077 hours/ns 35.982 steps/s 2023-02-14 13:37:03,907 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64700 6470 100.06 -24188 10967 -35155 -35155 0.57371 0.34521 -0.023639 24070 2023-02-14 13:37:06,121 INFO [main.py:643]
{rank 0/100} MD step = 64800 step time: 00:00:00.020327 Performance: 310.881 ns/day 0.077 hours/ns 35.982 steps/s 2023-02-14 13:37:06,742 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64800 6480 99.178 -24235 10870 -35105 -35105 0.57571 0.34626 -0.023735 24127 2023-02-14 13:37:08,754 INFO [main.py:643]
{rank 0/100} MD step = 64900 step time: 00:00:00.020324 Performance: 310.906 ns/day 0.077 hours/ns 35.984 steps/s 2023-02-14 13:37:09,362 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 64900 6490 100.89 -24160 11057 -35217 -35217 0.57565 0.34537 -0.024039 24160 2023-02-14 13:37:11,401 INFO [main.py:643]
{rank 0/100} MD step = 65000 step time: 00:00:00.020289 Performance: 310.928 ns/day 0.077 hours/ns 35.987 steps/s 2023-02-14 13:37:11,749 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65000 6500 99.225 -24586 10875 -35461 -35461 0.57689 0.34604 -0.024249 24187 2023-02-14 13:37:14,082 INFO [main.py:643]
{rank 0/100} MD step = 65100 step time: 00:00:00.020263 Performance: 310.945 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 13:37:14,671 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65100 6510 99.447 -24387 10900 -35286 -35286 0.57778 0.34631 -0.023963 24224 2023-02-14 13:37:16,766 INFO [main.py:643]
{rank 0/100} MD step = 65200 step time: 00:00:00.020376 Performance: 310.962 ns/day 0.077 hours/ns 35.991 steps/s 2023-02-14 13:37:17,316 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65200 6520 101.17 -24316 11088 -35404 -35404 0.57942 0.348 -0.024058 24235 2023-02-14 13:37:19,381 INFO [main.py:643]
{rank 0/100} MD step = 65300 step time: 00:00:00.020132 Performance: 310.990 ns/day 0.077 hours/ns 35.994 steps/s 2023-02-14 13:37:20,022 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65300 6530 100.74 -24278 11041 -35319 -35319 0.58022 0.34826 -0.024782 24280 2023-02-14 13:37:22,034 INFO [main.py:643]
{rank 0/100} MD step = 65400 step time: 00:00:00.020334 Performance: 311.011 ns/day 0.077 hours/ns 35.997 steps/s 2023-02-14 13:37:22,683 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65400 6540 101.11 -24187 11082 -35269 -35269 0.58131 0.3493 -0.022877 24320 2023-02-14 13:37:24,744 INFO [main.py:643]
{rank 0/100} MD step = 65500 step time: 00:00:00.020208 Performance: 311.023 ns/day 0.077 hours/ns 35.998 steps/s 2023-02-14 13:37:25,125 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65500 6550 99.642 -24437 10921 -35358 -35358 0.5827 0.3489 -0.023954 24345 2023-02-14 13:37:27,377 INFO [main.py:643]
{rank 0/100} MD step = 65600 step time: 00:00:00.020256 Performance: 311.047 ns/day 0.077 hours/ns 36.001 steps/s 2023-02-14 13:37:27,953 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65600 6560 98.444 -24359 10790 -35149 -35149 0.58304 0.34952 -0.024649 24399 2023-02-14 13:37:30,033 INFO [main.py:643]
{rank 0/100} MD step = 65700 step time: 00:00:00.020369 Performance: 311.068 ns/day 0.077 hours/ns 36.003 steps/s 2023-02-14 13:37:30,397 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65700 6570 100.44 -24129 11008 -35138 -35138 0.5835 0.35011 -0.024058 24407 2023-02-14 13:37:32,655 INFO [main.py:643]
{rank 0/100} MD step = 65800 step time: 00:00:00.020404 Performance: 311.095 ns/day 0.077 hours/ns 36.006 steps/s 2023-02-14 13:37:33,291 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65800 6580 102.79 -24068 11266 -35334 -35334 0.58359 0.35111 -0.023354 24456 2023-02-14 13:37:35,322 INFO [main.py:643]
{rank 0/100} MD step = 65900 step time: 00:00:00.020264 Performance: 311.113 ns/day 0.077 hours/ns 36.008 steps/s 2023-02-14 13:37:35,896 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 65900 6590 101.96 -24083 11175 -35258 -35258 0.58529 0.35286 -0.023563 24468 2023-02-14 13:37:37,992 INFO [main.py:643]
{rank 0/100} MD step = 66000 step time: 00:00:00.020166 Performance: 311.132 ns/day 0.077 hours/ns 36.011 steps/s 2023-02-14 13:37:38,496 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66000 6600 100.71 -24090 11038 -35127 -35127 0.58659 0.35488 -0.022573 24527 2023-02-14 13:37:40,649 INFO [main.py:643]
{rank 0/100} MD step = 66100 step time: 00:00:00.020164 Performance: 311.152 ns/day 0.077 hours/ns 36.013 steps/s 2023-02-14 13:37:41,312 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66100 6610 100.14 -24305 10976 -35281 -35281 0.58647 0.3557 -0.02282 24556 2023-02-14 13:37:43,348 INFO [main.py:643]
{rank 0/100} MD step = 66200 step time: 00:00:00.020262 Performance: 311.165 ns/day 0.077 hours/ns 36.014 steps/s 2023-02-14 13:37:44,000 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66200 6620 99.497 -24558 10905 -35463 -35463 0.58704 0.35589 -0.022211 24563 2023-02-14 13:37:46,008 INFO [main.py:643]
{rank 0/100} MD step = 66300 step time: 00:00:00.020242 Performance: 311.185 ns/day 0.077 hours/ns 36.017 steps/s 2023-02-14 13:37:46,401 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66300 6630 99.73 -24154 10931 -35085 -35085 0.58669 0.35549 -0.021925 24615 2023-02-14 13:37:49,009 INFO [main.py:643]
{rank 0/100} MD step = 66400 step time: 00:00:00.020153 Performance: 311.147 ns/day 0.077 hours/ns 36.012 steps/s 2023-02-14 13:37:49,654 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66400 6640 99.705 -24517 10928 -35445 -35445 0.58742 0.35546 -0.021106 24660 2023-02-14 13:37:51,676 INFO [main.py:643]
{rank 0/100} MD step = 66500 step time: 00:00:00.020365 Performance: 311.165 ns/day 0.077 hours/ns 36.015 steps/s 2023-02-14 13:37:52,517 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66500 6650 100.13 -24305 10974 -35279 -35279 0.58788 0.35514 -0.021677 24694 2023-02-14 13:37:54,551 INFO [main.py:643]
{rank 0/100} MD step = 66600 step time: 00:00:00.020291 Performance: 311.149 ns/day 0.077 hours/ns 36.013 steps/s 2023-02-14 13:37:55,208 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66600 6660 100.8 -24203 11048 -35251 -35251 0.5891 0.35562 -0.021754 24730 2023-02-14 13:37:57,280 INFO [main.py:643]
{rank 0/100} MD step = 66700 step time: 00:00:00.020200 Performance: 311.157 ns/day 0.077 hours/ns 36.014 steps/s 2023-02-14 13:37:57,804 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66700 6670 100.27 -24261 10990 -35251 -35251 0.59051 0.35671 -0.022039 24766 2023-02-14 13:37:59,898 INFO [main.py:643]
{rank 0/100} MD step = 66800 step time: 00:00:00.020261 Performance: 311.184 ns/day 0.077 hours/ns 36.017 steps/s 2023-02-14 13:38:00,426 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66800 6680 100.06 -24417 10967 -35384 -35384 0.59234 0.35775 -0.022001 24797 2023-02-14 13:38:02,472 INFO [main.py:643]
{rank 0/100} MD step = 66900 step time: 00:00:00.020319 Performance: 311.217 ns/day 0.077 hours/ns 36.021 steps/s 2023-02-14 13:38:03,014 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 66900 6690 101.53 -24262 11128 -35390 -35390 0.59278 0.35867 -0.021811 24821 2023-02-14 13:38:05,078 INFO [main.py:643]
{rank 0/100} MD step = 67000 step time: 00:00:00.020237 Performance: 311.246 ns/day 0.077 hours/ns 36.024 steps/s 2023-02-14 13:38:05,609 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67000 6700 100.57 -24354 11022 -35377 -35377 0.5936 0.35939 -0.022877 24835 2023-02-14 13:38:07,747 INFO [main.py:643]
{rank 0/100} MD step = 67100 step time: 00:00:00.020344 Performance: 311.264 ns/day 0.077 hours/ns 36.026 steps/s 2023-02-14 13:38:08,374 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67100 6710 98.482 -24437 10794 -35230 -35230 0.59348 0.36092 -0.023716 24895 2023-02-14 13:38:10,395 INFO [main.py:643]
{rank 0/100} MD step = 67200 step time: 00:00:00.020201 Performance: 311.285 ns/day 0.077 hours/ns 36.028 steps/s 2023-02-14 13:38:10,774 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67200 6720 99.638 -24285 10920 -35205 -35205 0.5911 0.36209 -0.023187 24937 2023-02-14 13:38:13,043 INFO [main.py:643]
{rank 0/100} MD step = 67300 step time: 00:00:00.021500 Performance: 311.306 ns/day 0.077 hours/ns 36.031 steps/s 2023-02-14 13:38:13,655 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67300 6730 100.16 -24288 10978 -35265 -35265 0.59207 0.36189 -0.022897 24963 2023-02-14 13:38:15,690 INFO [main.py:643]
{rank 0/100} MD step = 67400 step time: 00:00:00.020432 Performance: 311.328 ns/day 0.077 hours/ns 36.033 steps/s 2023-02-14 13:38:16,170 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67400 6740 99.755 -24504 10933 -35437 -35437 0.59413 0.36175 -0.022687 24992 2023-02-14 13:38:18,399 INFO [main.py:643]
{rank 0/100} MD step = 67500 step time: 00:00:00.020314 Performance: 311.339 ns/day 0.077 hours/ns 36.035 steps/s 2023-02-14 13:38:18,876 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67500 6750 99.411 -24312 10896 -35208 -35208 0.59447 0.36173 -0.022382 25043 2023-02-14 13:38:21,039 INFO [main.py:643]
{rank 0/100} MD step = 67600 step time: 00:00:00.020327 Performance: 311.361 ns/day 0.077 hours/ns 36.037 steps/s 2023-02-14 13:38:21,746 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67600 6760 100.99 -24107 11069 -35176 -35176 0.59554 0.36277 -0.023544 25059 2023-02-14 13:38:23,780 INFO [main.py:643]
{rank 0/100} MD step = 67700 step time: 00:00:00.020214 Performance: 311.367 ns/day 0.077 hours/ns 36.038 steps/s 2023-02-14 13:38:24,399 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67700 6770 100.9 -24230 11058 -35289 -35289 0.5958 0.36324 -0.023573 25087 2023-02-14 13:38:26,422 INFO [main.py:643]
{rank 0/100} MD step = 67800 step time: 00:00:00.020342 Performance: 311.389 ns/day 0.077 hours/ns 36.040 steps/s 2023-02-14 13:38:26,964 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67800 6780 99.935 -24260 10953 -35213 -35213 0.59676 0.36446 -0.023754 25124 2023-02-14 13:38:29,036 INFO [main.py:643]
{rank 0/100} MD step = 67900 step time: 00:00:00.020125 Performance: 311.415 ns/day 0.077 hours/ns 36.043 steps/s 2023-02-14 13:38:29,654 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 67900 6790 99.573 -24274 10913 -35188 -35188 0.59819 0.36423 -0.023678 25159 2023-02-14 13:38:31,686 INFO [main.py:643]
{rank 0/100} MD step = 68000 step time: 00:00:00.020326 Performance: 311.436 ns/day 0.077 hours/ns 36.046 steps/s 2023-02-14 13:38:32,533 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68000 6800 100.5 -24155 11015 -35171 -35171 0.60006 0.36478 -0.023311 25184 2023-02-14 13:38:34,564 INFO [main.py:643]
{rank 0/100} MD step = 68100 step time: 00:00:00.020458 Performance: 311.419 ns/day 0.077 hours/ns 36.044 steps/s 2023-02-14 13:38:35,330 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68100 6810 100.41 -24312 11005 -35317 -35317 0.59859 0.36619 -0.022782 25211 2023-02-14 13:38:37,385 INFO [main.py:643]
{rank 0/100} MD step = 68200 step time: 00:00:00.020226 Performance: 311.411 ns/day 0.077 hours/ns 36.043 steps/s 2023-02-14 13:38:38,046 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68200 6820 99.869 -24424 10946 -35370 -35370 0.59923 0.36718 -0.023963 25263 2023-02-14 13:38:40,318 INFO [main.py:643]
{rank 0/100} MD step = 68300 step time: 00:00:00.020377 Performance: 311.385 ns/day 0.077 hours/ns 36.040 steps/s 2023-02-14 13:38:40,819 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68300 6830 99.465 -24270 10902 -35171 -35171 0.59994 0.36749 -0.023011 25303 2023-02-14 13:38:42,976 INFO [main.py:643]
{rank 0/100} MD step = 68400 step time: 00:00:00.021917 Performance: 311.404 ns/day 0.077 hours/ns 36.042 steps/s 2023-02-14 13:38:43,644 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68400 6840 100.06 -24455 10967 -35421 -35421 0.60068 0.36855 -0.023087 25315 2023-02-14 13:38:45,653 INFO [main.py:643]
{rank 0/100} MD step = 68500 step time: 00:00:00.020344 Performance: 311.420 ns/day 0.077 hours/ns 36.044 steps/s 2023-02-14 13:38:46,025 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68500 6850 96.815 -24790 10611 -35401 -35401 0.60205 0.36962 -0.022868 25373 2023-02-14 13:38:48,277 INFO [main.py:643]
{rank 0/100} MD step = 68600 step time: 00:00:00.020316 Performance: 311.445 ns/day 0.077 hours/ns 36.047 steps/s 2023-02-14 13:38:48,907 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68600 6860 100.18 -24264 10980 -35244 -35244 0.60323 0.37009 -0.022477 25418 2023-02-14 13:38:50,924 INFO [main.py:643]
{rank 0/100} MD step = 68700 step time: 00:00:00.020347 Performance: 311.466 ns/day 0.077 hours/ns 36.049 steps/s 2023-02-14 13:38:51,675 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68700 6870 100.35 -24115 10999 -35114 -35114 0.60289 0.3709 -0.02182 25439 2023-02-14 13:38:53,703 INFO [main.py:643]
{rank 0/100} MD step = 68800 step time: 00:00:00.020425 Performance: 311.465 ns/day 0.077 hours/ns 36.049 steps/s 2023-02-14 13:38:54,367 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68800 6880 99.708 -24451 10928 -35379 -35379 0.60502 0.37113 -0.021677 25466 2023-02-14 13:38:56,396 INFO [main.py:643]
{rank 0/100} MD step = 68900 step time: 00:00:00.020214 Performance: 311.478 ns/day 0.077 hours/ns 36.051 steps/s 2023-02-14 13:38:56,934 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 68900 6890 100.06 -24109 10967 -35076 -35076 0.60552 0.37184 -0.02162 25514 2023-02-14 13:38:59,043 INFO [main.py:643]
{rank 0/100} MD step = 69000 step time: 00:00:00.020211 Performance: 311.499 ns/day 0.077 hours/ns 36.053 steps/s 2023-02-14 13:38:59,681 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69000 6900 101.11 -24195 11082 -35277 -35277 0.60756 0.37099 -0.022349 25542 2023-02-14 13:39:01,706 INFO [main.py:643]
{rank 0/100} MD step = 69100 step time: 00:00:00.020292 Performance: 311.517 ns/day 0.077 hours/ns 36.055 steps/s 2023-02-14 13:39:02,334 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69100 6910 98.309 -24633 10775 -35407 -35407 0.60773 0.37202 -0.021144 25568 2023-02-14 13:39:04,380 INFO [main.py:643]
{rank 0/100} MD step = 69200 step time: 00:00:00.020646 Performance: 311.533 ns/day 0.077 hours/ns 36.057 steps/s 2023-02-14 13:39:05,298 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69200 6920 100.8 -24294 11048 -35342 -35342 0.60948 0.37234 -0.020725 25634 2023-02-14 13:39:07,433 INFO [main.py:643]
{rank 0/100} MD step = 69300 step time: 00:00:00.020190 Performance: 311.487 ns/day 0.077 hours/ns 36.052 steps/s 2023-02-14 13:39:07,951 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69300 6930 98.927 -24498 10842 -35340 -35340 0.60979 0.37315 -0.020382 25701 2023-02-14 13:39:10,059 INFO [main.py:643]
{rank 0/100} MD step = 69400 step time: 00:00:00.020292 Performance: 311.511 ns/day 0.077 hours/ns 36.055 steps/s 2023-02-14 13:39:10,562 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69400 6940 99.063 -24466 10857 -35323 -35323 0.61016 0.37313 -0.021858 25719 2023-02-14 13:39:12,740 INFO [main.py:643]
{rank 0/100} MD step = 69500 step time: 00:00:00.020501 Performance: 311.526 ns/day 0.077 hours/ns 36.056 steps/s 2023-02-14 13:39:13,210 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69500 6950 100.3 -24353 10993 -35347 -35347 0.61011 0.37393 -0.021877 25754 2023-02-14 13:39:15,373 INFO [main.py:643]
{rank 0/100} MD step = 69600 step time: 00:00:00.020151 Performance: 311.549 ns/day 0.077 hours/ns 36.059 steps/s 2023-02-14 13:39:16,079 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69600 6960 98.83 -24318 10832 -35150 -35150 0.60996 0.37464 -0.023535 25806 2023-02-14 13:39:18,121 INFO [main.py:643]
{rank 0/100} MD step = 69700 step time: 00:00:00.020249 Performance: 311.553 ns/day 0.077 hours/ns 36.059 steps/s 2023-02-14 13:39:18,804 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69700 6970 98.996 -24439 10850 -35289 -35289 0.61017 0.37539 -0.022973 25819 2023-02-14 13:39:20,904 INFO [main.py:643]
{rank 0/100} MD step = 69800 step time: 00:00:00.020210 Performance: 311.552 ns/day 0.077 hours/ns 36.059 steps/s 2023-02-14 13:39:21,297 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69800 6980 100.57 -24302 11023 -35325 -35325 0.61032 0.37579 -0.024478 25863 2023-02-14 13:39:23,546 INFO [main.py:643]
{rank 0/100} MD step = 69900 step time: 00:00:00.020151 Performance: 311.573 ns/day 0.077 hours/ns 36.062 steps/s 2023-02-14 13:39:24,032 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 69900 6990 99.975 -24236 10957 -35194 -35194 0.61144 0.37633 -0.024649 25900 2023-02-14 13:39:26,189 INFO [main.py:643]
{rank 0/100} MD step = 70000 step time: 00:00:00.020321 Performance: 311.593 ns/day 0.077 hours/ns 36.064 steps/s 2023-02-14 13:39:26,841 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70000 7000 100.11 -24294 10973 -35267 -35267 0.61202 0.37827 -0.02423 25923 2023-02-14 13:39:28,853 INFO [main.py:643]
{rank 0/100} MD step = 70100 step time: 00:00:00.020248 Performance: 311.611 ns/day 0.077 hours/ns 36.066 steps/s 2023-02-14 13:39:29,326 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70100 7010 100.56 -24137 11022 -35159 -35159 0.61282 0.37808 -0.024687 25980 2023-02-14 13:39:31,452 INFO [main.py:643]
{rank 0/100} MD step = 70200 step time: 00:00:00.020121 Performance: 311.639 ns/day 0.077 hours/ns 36.069 steps/s 2023-02-14 13:39:31,994 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70200 7020 99.26 -24402 10879 -35281 -35281 0.61271 0.37838 -0.024001 26001 2023-02-14 13:39:34,119 INFO [main.py:643]
{rank 0/100} MD step = 70300 step time: 00:00:00.020337 Performance: 311.656 ns/day 0.077 hours/ns 36.071 steps/s 2023-02-14 13:39:34,714 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70300 7030 100.78 -24323 11045 -35368 -35368 0.61419 0.37935 -0.02303 26021 2023-02-14 13:39:36,736 INFO [main.py:643]
{rank 0/100} MD step = 70400 step time: 00:00:00.020218 Performance: 311.680 ns/day 0.077 hours/ns 36.074 steps/s 2023-02-14 13:39:37,161 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70400 7040 100.21 -24347 10983 -35331 -35331 0.6155 0.38012 -0.024306 26036 2023-02-14 13:39:39,421 INFO [main.py:643]
{rank 0/100} MD step = 70500 step time: 00:00:00.020361 Performance: 311.694 ns/day 0.077 hours/ns 36.076 steps/s 2023-02-14 13:39:39,979 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70500 7050 99.67 -24421 10924 -35345 -35345 0.61628 0.38193 -0.024154 26089 2023-02-14 13:39:42,006 INFO [main.py:643]
{rank 0/100} MD step = 70600 step time: 00:00:00.020287 Performance: 311.724 ns/day 0.077 hours/ns 36.079 steps/s 2023-02-14 13:39:42,497 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70600 7060 98.875 -24648 10837 -35485 -35485 0.61731 0.38132 -0.025106 26101 2023-02-14 13:39:44,637 INFO [main.py:643]
{rank 0/100} MD step = 70700 step time: 00:00:00.020240 Performance: 311.746 ns/day 0.077 hours/ns 36.082 steps/s 2023-02-14 13:39:45,287 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70700 7070 99.489 -24332 10904 -35236 -35236 0.61786 0.38171 -0.025516 26136 2023-02-14 13:39:47,301 INFO [main.py:643]
{rank 0/100} MD step = 70800 step time: 00:00:00.020442 Performance: 311.763 ns/day 0.077 hours/ns 36.084 steps/s 2023-02-14 13:39:47,685 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70800 7080 100.7 -24278 11036 -35315 -35315 0.61881 0.38239 -0.025944 26172 2023-02-14 13:39:49,939 INFO [main.py:643]
{rank 0/100} MD step = 70900 step time: 00:00:00.020291 Performance: 311.785 ns/day 0.077 hours/ns 36.086 steps/s 2023-02-14 13:39:50,565 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 70900 7090 98.735 -24380 10821 -35202 -35202 0.61873 0.38374 -0.025954 26215 2023-02-14 13:39:52,576 INFO [main.py:643]
{rank 0/100} MD step = 71000 step time: 00:00:00.020250 Performance: 311.806 ns/day 0.077 hours/ns 36.089 steps/s 2023-02-14 13:39:53,080 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71000 7100 101.16 -24165 11087 -35252 -35252 0.61933 0.38511 -0.026211 26241 2023-02-14 13:39:55,255 INFO [main.py:643]
{rank 0/100} MD step = 71100 step time: 00:00:00.020185 Performance: 311.820 ns/day 0.077 hours/ns 36.090 steps/s 2023-02-14 13:39:55,827 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71100 7110 99.814 -24414 10940 -35354 -35354 0.6213 0.38663 -0.025297 26272 2023-02-14 13:39:57,857 INFO [main.py:643]
{rank 0/100} MD step = 71200 step time: 00:00:00.020328 Performance: 311.847 ns/day 0.077 hours/ns 36.093 steps/s 2023-02-14 13:39:58,391 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71200 7120 99.619 -24397 10918 -35315 -35315 0.62164 0.38587 -0.024611 26300 2023-02-14 13:40:00,505 INFO [main.py:643]
{rank 0/100} MD step = 71300 step time: 00:00:00.020335 Performance: 311.867 ns/day 0.077 hours/ns 36.096 steps/s 2023-02-14 13:40:00,865 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71300 7130 100.13 -24218 10975 -35193 -35193 0.62344 0.38709 -0.024687 26345 2023-02-14 13:40:03,148 INFO [main.py:643]
{rank 0/100} MD step = 71400 step time: 00:00:00.020402 Performance: 311.887 ns/day 0.077 hours/ns 36.098 steps/s 2023-02-14 13:40:03,602 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71400 7140 100.09 -24025 10970 -34995 -34995 0.62324 0.38814 -0.025392 26396 2023-02-14 13:40:05,804 INFO [main.py:643]
{rank 0/100} MD step = 71500 step time: 00:00:00.020371 Performance: 311.905 ns/day 0.077 hours/ns 36.100 steps/s 2023-02-14 13:40:06,400 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71500 7150 99.843 -24321 10943 -35263 -35263 0.62274 0.38926 -0.02543 26431 2023-02-14 13:40:08,422 INFO [main.py:643]
{rank 0/100} MD step = 71600 step time: 00:00:00.020202 Performance: 311.928 ns/day 0.077 hours/ns 36.103 steps/s 2023-02-14 13:40:08,780 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71600 7160 100.84 -24522 11052 -35574 -35574 0.62308 0.39038 -0.025868 26456 2023-02-14 13:40:11,017 INFO [main.py:643]
{rank 0/100} MD step = 71700 step time: 00:00:00.020328 Performance: 311.956 ns/day 0.077 hours/ns 36.106 steps/s 2023-02-14 13:40:11,467 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71700 7170 99.807 -24170 10939 -35109 -35109 0.62407 0.38956 -0.026325 26528 2023-02-14 13:40:13,733 INFO [main.py:643]
{rank 0/100} MD step = 71800 step time: 00:00:00.020318 Performance: 311.964 ns/day 0.077 hours/ns 36.107 steps/s 2023-02-14 13:40:14,249 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71800 7180 100.02 -24228 10962 -35190 -35190 0.62474 0.38998 -0.026782 26560 2023-02-14 13:40:16,430 INFO [main.py:643]
{rank 0/100} MD step = 71900 step time: 00:00:00.020368 Performance: 311.976 ns/day 0.077 hours/ns 36.108 steps/s 2023-02-14 13:40:16,966 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 71900 7190 100.59 -24402 11025 -35427 -35427 0.62613 0.39078 -0.025887 26595 2023-02-14 13:40:19,073 INFO [main.py:643]
{rank 0/100} MD step = 72000 step time: 00:00:00.020306 Performance: 311.995 ns/day 0.077 hours/ns 36.111 steps/s 2023-02-14 13:40:19,685 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72000 7200 101.12 -24297 11083 -35380 -35380 0.62748 0.39103 -0.025968 26627 2023-02-14 13:40:21,772 INFO [main.py:643]
{rank 0/100} MD step = 72100 step time: 00:00:00.020272 Performance: 312.007 ns/day 0.077 hours/ns 36.112 steps/s 2023-02-14 13:40:22,152 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72100 7210 100.88 -24090 11057 -35147 -35147 0.62788 0.39081 -0.025697 26655 2023-02-14 13:40:24,410 INFO [main.py:643]
{rank 0/100} MD step = 72200 step time: 00:00:00.020372 Performance: 312.027 ns/day 0.077 hours/ns 36.114 steps/s 2023-02-14 13:40:25,044 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72200 7220 100.6 -24348 11026 -35374 -35374 0.62958 0.39021 -0.025792 26716 2023-02-14 13:40:27,061 INFO [main.py:643]
{rank 0/100} MD step = 72300 step time: 00:00:00.020282 Performance: 312.045 ns/day 0.077 hours/ns 36.116 steps/s 2023-02-14 13:40:27,734 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72300 7230 100.38 -24272 11002 -35274 -35274 0.6315 0.392 -0.025497 26720 2023-02-14 13:40:29,756 INFO [main.py:643]
{rank 0/100} MD step = 72400 step time: 00:00:00.020376 Performance: 312.057 ns/day 0.077 hours/ns 36.118 steps/s 2023-02-14 13:40:30,150 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72400 7240 99.521 -24379 10908 -35287 -35287 0.63398 0.39284 -0.025459 26770 2023-02-14 13:40:32,395 INFO [main.py:643]
{rank 0/100} MD step = 72500 step time: 00:00:00.020244 Performance: 312.077 ns/day 0.077 hours/ns 36.120 steps/s 2023-02-14 13:40:33,042 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72500 7250 100.4 -24381 11004 -35385 -35385 0.63404 0.39411 -0.025411 26793 2023-02-14 13:40:35,059 INFO [main.py:643]
{rank 0/100} MD step = 72600 step time: 00:00:00.020140 Performance: 312.093 ns/day 0.077 hours/ns 36.122 steps/s 2023-02-14 13:40:35,794 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72600 7260 100.55 -24389 11020 -35409 -35409 0.63437 0.39397 -0.025763 26830 2023-02-14 13:40:37,812 INFO [main.py:643]
{rank 0/100} MD step = 72700 step time: 00:00:00.020384 Performance: 312.096 ns/day 0.077 hours/ns 36.122 steps/s 2023-02-14 13:40:38,668 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72700 7270 100.78 -24443 11045 -35489 -35489 0.6355 0.39416 -0.025982 26861 2023-02-14 13:40:40,685 INFO [main.py:643]
{rank 0/100} MD step = 72800 step time: 00:00:00.020214 Performance: 312.079 ns/day 0.077 hours/ns 36.120 steps/s 2023-02-14 13:40:42,000 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72800 7280 102.33 -24094 11216 -35310 -35310 0.63764 0.3944 -0.026059 26919 2023-02-14 13:40:44,132 INFO [main.py:643]
{rank 0/100} MD step = 72900 step time: 00:00:00.020363 Performance: 311.974 ns/day 0.077 hours/ns 36.108 steps/s 2023-02-14 13:40:45,138 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 72900 7290 99.449 -24450 10900 -35349 -35349 0.638 0.39534 -0.026592 26957 2023-02-14 13:40:47,150 INFO [main.py:643]
{rank 0/100} MD step = 73000 step time: 00:00:00.020183 Performance: 311.936 ns/day 0.077 hours/ns 36.104 steps/s 2023-02-14 13:40:47,572 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73000 7300 99.337 -24452 10887 -35340 -35340 0.63903 0.39625 -0.026368 26996 2023-02-14 13:40:49,905 INFO [main.py:643]
{rank 0/100} MD step = 73100 step time: 00:00:00.020112 Performance: 311.938 ns/day 0.077 hours/ns 36.104 steps/s 2023-02-14 13:40:50,483 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73100 7310 99.478 -24114 10903 -35017 -35017 0.63798 0.39764 -0.028402 27038 2023-02-14 13:40:52,705 INFO [main.py:643]
{rank 0/100} MD step = 73200 step time: 00:00:00.020356 Performance: 311.934 ns/day 0.077 hours/ns 36.103 steps/s 2023-02-14 13:40:53,602 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73200 7320 98.829 -24398 10832 -35230 -35230 0.63973 0.39823 -0.027506 27078 2023-02-14 13:40:55,619 INFO [main.py:643]
{rank 0/100} MD step = 73300 step time: 00:00:00.020337 Performance: 311.912 ns/day 0.077 hours/ns 36.101 steps/s 2023-02-14 13:40:56,285 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73300 7330 100.19 -24317 10980 -35298 -35298 0.64046 0.39869 -0.027821 27104 2023-02-14 13:40:58,296 INFO [main.py:643]
{rank 0/100} MD step = 73400 step time: 00:00:00.020434 Performance: 311.926 ns/day 0.077 hours/ns 36.103 steps/s 2023-02-14 13:40:58,731 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73400 7340 100.48 -24376 11013 -35389 -35389 0.64114 0.40061 -0.028116 27163 2023-02-14 13:41:01,000 INFO [main.py:643]
{rank 0/100} MD step = 73500 step time: 00:00:00.020359 Performance: 311.936 ns/day 0.077 hours/ns 36.104 steps/s 2023-02-14 13:41:01,551 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73500 7350 100.4 -24094 11004 -35098 -35098 0.64305 0.40134 -0.026363 27209 2023-02-14 13:41:04,747 INFO [main.py:643]
{rank 0/100} MD step = 73600 step time: 00:00:00.020319 Performance: 311.787 ns/day 0.077 hours/ns 36.086 steps/s 2023-02-14 13:41:05,403 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73600 7360 100.67 -24333 11034 -35367 -35367 0.64402 0.40146 -0.026487 27261 2023-02-14 13:41:07,590 INFO [main.py:643]
{rank 0/100} MD step = 73700 step time: 00:00:00.020355 Performance: 311.776 ns/day 0.077 hours/ns 36.085 steps/s 2023-02-14 13:41:08,355 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73700 7370 99.678 -24366 10925 -35291 -35291 0.64583 0.40155 -0.025582 27264 2023-02-14 13:41:11,259 INFO [main.py:643]
{rank 0/100} MD step = 73800 step time: 00:00:00.020356 Performance: 311.639 ns/day 0.077 hours/ns 36.069 steps/s 2023-02-14 13:41:13,643 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73800 7380 99.644 -24270 10921 -35192 -35192 0.64537 0.40233 -0.026097 27286 2023-02-14 13:41:15,709 INFO [main.py:643]
{rank 0/100} MD step = 73900 step time: 00:00:00.020364 Performance: 311.384 ns/day 0.077 hours/ns 36.040 steps/s 2023-02-14 13:41:19,619 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 73900 7390 99.463 -24263 10901 -35164 -35164 0.64637 0.40313 -0.025278 27327 2023-02-14 13:41:21,947 INFO [main.py:643]
{rank 0/100} MD step = 74000 step time: 00:00:00.020234 Performance: 310.860 ns/day 0.077 hours/ns 35.979 steps/s 2023-02-14 13:41:22,607 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74000 7400 101.09 -24044 11080 -35124 -35124 0.64738 0.40398 -0.024954 27373 2023-02-14 13:41:24,636 INFO [main.py:643]
{rank 0/100} MD step = 74100 step time: 00:00:00.020181 Performance: 310.873 ns/day 0.077 hours/ns 35.981 steps/s 2023-02-14 13:41:25,217 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74100 7410 100.96 -24189 11065 -35254 -35254 0.64949 0.40459 -0.024439 27388 2023-02-14 13:41:27,346 INFO [main.py:643]
{rank 0/100} MD step = 74200 step time: 00:00:00.020325 Performance: 310.884 ns/day 0.077 hours/ns 35.982 steps/s 2023-02-14 13:41:27,926 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74200 7420 100.07 -24491 10967 -35458 -35458 0.64997 0.40508 -0.026059 27418 2023-02-14 13:41:29,984 INFO [main.py:643]
{rank 0/100} MD step = 74300 step time: 00:00:00.020213 Performance: 310.905 ns/day 0.077 hours/ns 35.984 steps/s 2023-02-14 13:41:30,563 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74300 7430 100.43 -24287 11007 -35295 -35295 0.65002 0.40589 -0.026802 27457 2023-02-14 13:41:32,851 INFO [main.py:643]
{rank 0/100} MD step = 74400 step time: 00:00:00.021827 Performance: 310.892 ns/day 0.077 hours/ns 35.983 steps/s 2023-02-14 13:41:33,476 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74400 7440 100.52 -24120 11017 -35137 -35137 0.65086 0.40707 -0.027068 27485 2023-02-14 13:41:35,489 INFO [main.py:643]
{rank 0/100} MD step = 74500 step time: 00:00:00.020229 Performance: 310.913 ns/day 0.077 hours/ns 35.985 steps/s 2023-02-14 13:41:36,135 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74500 7450 101.12 -24308 11082 -35390 -35390 0.65147 0.40695 -0.028383 27545 2023-02-14 13:41:38,147 INFO [main.py:643]
{rank 0/100} MD step = 74600 step time: 00:00:00.020321 Performance: 310.931 ns/day 0.077 hours/ns 35.987 steps/s 2023-02-14 13:41:38,638 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74600 7460 101.3 -24197 11103 -35300 -35300 0.65185 0.40816 -0.027125 27571 2023-02-14 13:41:40,830 INFO [main.py:643]
{rank 0/100} MD step = 74700 step time: 00:00:00.020320 Performance: 310.945 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 13:41:41,415 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74700 7470 100.9 -24168 11058 -35227 -35227 0.65291 0.40783 -0.026821 27607 2023-02-14 13:41:43,495 INFO [main.py:643]
{rank 0/100} MD step = 74800 step time: 00:00:00.020305 Performance: 310.962 ns/day 0.077 hours/ns 35.991 steps/s 2023-02-14 13:41:44,475 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74800 7480 100.43 -24425 11007 -35432 -35432 0.6552 0.40859 -0.025763 27648 2023-02-14 13:41:46,546 INFO [main.py:643]
{rank 0/100} MD step = 74900 step time: 00:00:00.020181 Performance: 310.922 ns/day 0.077 hours/ns 35.986 steps/s 2023-02-14 13:41:47,160 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 74900 7490 100.52 -24228 11017 -35245 -35245 0.65588 0.40804 -0.026392 27660 2023-02-14 13:41:49,179 INFO [main.py:643]
{rank 0/100} MD step = 75000 step time: 00:00:00.020346 Performance: 310.943 ns/day 0.077 hours/ns 35.989 steps/s 2023-02-14 13:41:49,814 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75000 7500 99.184 -24341 10871 -35212 -35212 0.65734 0.40979 -0.026135 27708 2023-02-14 13:41:51,834 INFO [main.py:643]
{rank 0/100} MD step = 75100 step time: 00:00:00.020376 Performance: 310.962 ns/day 0.077 hours/ns 35.991 steps/s 2023-02-14 13:41:52,311 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75100 7510 100.24 -24480 10986 -35466 -35466 0.6587 0.40982 -0.02522 27737 2023-02-14 13:41:54,494 INFO [main.py:643]
{rank 0/100} MD step = 75200 step time: 00:00:00.020227 Performance: 310.979 ns/day 0.077 hours/ns 35.993 steps/s 2023-02-14 13:41:55,043 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75200 7520 98.553 -24553 10802 -35354 -35354 0.66017 0.41088 -0.023754 27813 2023-02-14 13:41:57,199 INFO [main.py:643]
{rank 0/100} MD step = 75300 step time: 00:00:00.020270 Performance: 310.990 ns/day 0.077 hours/ns 35.994 steps/s 2023-02-14 13:41:57,851 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75300 7530 99.393 -24284 10894 -35178 -35178 0.66116 0.4101 -0.022858 27870 2023-02-14 13:41:59,896 INFO [main.py:643]
{rank 0/100} MD step = 75400 step time: 00:00:00.020615 Performance: 311.002 ns/day 0.077 hours/ns 35.996 steps/s 2023-02-14 13:42:00,526 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75400 7540 100.39 -24018 11002 -35020 -35020 0.66042 0.41027 -0.02103 27909 2023-02-14 13:42:02,547 INFO [main.py:643]
{rank 0/100} MD step = 75500 step time: 00:00:00.020329 Performance: 311.021 ns/day 0.077 hours/ns 35.998 steps/s 2023-02-14 13:42:02,987 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75500 7550 101.28 -24302 11100 -35402 -35402 0.66052 0.41094 -0.020058 27954 2023-02-14 13:42:05,167 INFO [main.py:643]
{rank 0/100} MD step = 75600 step time: 00:00:00.021043 Performance: 311.045 ns/day 0.077 hours/ns 36.001 steps/s 2023-02-14 13:42:06,308 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75600 7560 99.899 -24502 10949 -35452 -35452 0.66198 0.41143 -0.021639 27965 2023-02-14 13:42:08,567 INFO [main.py:643]
{rank 0/100} MD step = 75700 step time: 00:00:00.020294 Performance: 310.953 ns/day 0.077 hours/ns 35.990 steps/s 2023-02-14 13:42:09,391 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75700 7570 100.12 -24226 10973 -35199 -35199 0.66246 0.41181 -0.020515 28020 2023-02-14 13:42:11,591 INFO [main.py:643]
{rank 0/100} MD step = 75800 step time: 00:00:00.020432 Performance: 310.916 ns/day 0.077 hours/ns 35.986 steps/s 2023-02-14 13:42:13,669 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75800 7580 99.348 -24570 10889 -35459 -35459 0.6651 0.41176 -0.020087 28043 2023-02-14 13:42:15,682 INFO [main.py:643]
{rank 0/100} MD step = 75900 step time: 00:00:00.020232 Performance: 310.723 ns/day 0.077 hours/ns 35.963 steps/s 2023-02-14 13:42:16,355 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 75900 7590 100.5 -24065 11015 -35080 -35080 0.66462 0.41263 -0.020896 28105 2023-02-14 13:42:18,369 INFO [main.py:643]
{rank 0/100} MD step = 76000 step time: 00:00:00.020326 Performance: 310.737 ns/day 0.077 hours/ns 35.965 steps/s 2023-02-14 13:42:19,463 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76000 7600 101.61 -24116 11136 -35253 -35253 0.66512 0.41355 -0.019563 28102 2023-02-14 13:42:21,592 INFO [main.py:643]
{rank 0/100} MD step = 76100 step time: 00:00:00.020347 Performance: 310.672 ns/day 0.077 hours/ns 35.957 steps/s 2023-02-14 13:42:22,088 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76100 7610 100.48 -24414 11013 -35426 -35426 0.66524 0.41433 -0.020392 28164 2023-02-14 13:42:24,264 INFO [main.py:643]
{rank 0/100} MD step = 76200 step time: 00:00:00.020110 Performance: 310.688 ns/day 0.077 hours/ns 35.959 steps/s 2023-02-14 13:42:24,657 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76200 7620 99.018 -24363 10853 -35215 -35215 0.66705 0.41576 -0.020849 28197 2023-02-14 13:42:26,879 INFO [main.py:643]
{rank 0/100} MD step = 76300 step time: 00:00:00.020272 Performance: 310.712 ns/day 0.077 hours/ns 35.962 steps/s 2023-02-14 13:42:27,654 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76300 7630 98.855 -24483 10835 -35318 -35318 0.66838 0.41614 -0.021525 28231 2023-02-14 13:42:29,734 INFO [main.py:643]
{rank 0/100} MD step = 76400 step time: 00:00:00.020129 Performance: 310.701 ns/day 0.077 hours/ns 35.961 steps/s 2023-02-14 13:42:30,199 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76400 7640 99.896 -24441 10949 -35389 -35389 0.66848 0.41661 -0.02253 28257 2023-02-14 13:42:32,417 INFO [main.py:643]
{rank 0/100} MD step = 76500 step time: 00:00:00.020284 Performance: 310.716 ns/day 0.077 hours/ns 35.962 steps/s 2023-02-14 13:42:33,013 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76500 7650 100.17 -24359 10978 -35338 -35338 0.6689 0.41848 -0.023239 28282 2023-02-14 13:42:35,026 INFO [main.py:643]
{rank 0/100} MD step = 76600 step time: 00:00:00.020205 Performance: 310.741 ns/day 0.077 hours/ns 35.965 steps/s 2023-02-14 13:42:37,827 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76600 7660 98.894 -24262 10839 -35101 -35101 0.66865 0.41981 -0.023335 28333 2023-02-14 13:42:39,867 INFO [main.py:643]
{rank 0/100} MD step = 76700 step time: 00:00:00.020186 Performance: 310.441 ns/day 0.077 hours/ns 35.931 steps/s 2023-02-14 13:42:40,500 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76700 7670 99.416 -24298 10896 -35194 -35194 0.66968 0.42029 -0.022892 28359 2023-02-14 13:42:42,521 INFO [main.py:643]
{rank 0/100} MD step = 76800 step time: 00:00:00.020452 Performance: 310.459 ns/day 0.077 hours/ns 35.933 steps/s 2023-02-14 13:42:45,651 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76800 7680 100.2 -24302 10982 -35284 -35284 0.67017 0.42116 -0.022916 28402 2023-02-14 13:42:47,672 INFO [main.py:643]
{rank 0/100} MD step = 76900 step time: 00:00:00.020358 Performance: 310.116 ns/day 0.077 hours/ns 35.893 steps/s 2023-02-14 13:42:54,415 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 76900 7690 101.42 -24296 11116 -35412 -35412 0.67084 0.42197 -0.022049 28414 2023-02-14 13:42:56,521 INFO [main.py:643]
{rank 0/100} MD step = 77000 step time: 00:00:00.020280 Performance: 309.242 ns/day 0.078 hours/ns 35.792 steps/s 2023-02-14 13:42:57,424 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77000 7700 99.812 -24126 10940 -35066 -35066 0.67164 0.42232 -0.02263 28467 2023-02-14 13:42:59,886 INFO [main.py:643]
{rank 0/100} MD step = 77100 step time: 00:00:00.020258 Performance: 309.160 ns/day 0.078 hours/ns 35.782 steps/s 2023-02-14 13:43:07,574 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77100 7710 99.898 -24400 10949 -35349 -35349 0.6732 0.42288 -0.023278 28482 2023-02-14 13:43:10,841 INFO [main.py:643]
{rank 0/100} MD step = 77200 step time: 00:00:00.020308 Performance: 307.995 ns/day 0.078 hours/ns 35.648 steps/s 2023-02-14 13:43:11,490 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77200 7720 99.269 -24459 10880 -35339 -35339 0.67545 0.42324 -0.022211 28525 2023-02-14 13:43:13,632 INFO [main.py:643]
{rank 0/100} MD step = 77300 step time: 00:00:00.020316 Performance: 307.997 ns/day 0.078 hours/ns 35.648 steps/s 2023-02-14 13:43:14,622 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77300 7730 99.497 -24460 10905 -35365 -35365 0.67699 0.42388 -0.023535 28565 2023-02-14 13:43:16,659 INFO [main.py:643]
{rank 0/100} MD step = 77400 step time: 00:00:00.020322 Performance: 307.966 ns/day 0.078 hours/ns 35.644 steps/s 2023-02-14 13:43:17,823 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77400 7740 98.426 -24597 10788 -35384 -35384 0.67943 0.42523 -0.022858 28582 2023-02-14 13:43:19,836 INFO [main.py:643]
{rank 0/100} MD step = 77500 step time: 00:00:00.020260 Performance: 307.913 ns/day 0.078 hours/ns 35.638 steps/s 2023-02-14 13:43:21,034 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77500 7750 100.35 -24153 10999 -35151 -35151 0.6804 0.42602 -0.023658 28619 2023-02-14 13:43:23,063 INFO [main.py:643]
{rank 0/100} MD step = 77600 step time: 00:00:00.020315 Performance: 307.854 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 13:43:23,902 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77600 7760 99.836 -24277 10942 -35219 -35219 0.68217 0.42673 -0.023754 28647 2023-02-14 13:43:25,918 INFO [main.py:643]
{rank 0/100} MD step = 77700 step time: 00:00:00.020209 Performance: 307.847 ns/day 0.078 hours/ns 35.630 steps/s 2023-02-14 13:43:26,425 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77700 7770 98.544 -24427 10801 -35228 -35228 0.68137 0.4281 -0.023849 28693 2023-02-14 13:43:28,597 INFO [main.py:643]
{rank 0/100} MD step = 77800 step time: 00:00:00.020377 Performance: 307.865 ns/day 0.078 hours/ns 35.633 steps/s 2023-02-14 13:43:29,249 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77800 7780 99.95 -24338 10955 -35293 -35293 0.68198 0.4272 -0.023516 28723 2023-02-14 13:43:31,268 INFO [main.py:643]
{rank 0/100} MD step = 77900 step time: 00:00:00.020252 Performance: 307.884 ns/day 0.078 hours/ns 35.635 steps/s 2023-02-14 13:43:31,644 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 77900 7790 99.831 -24166 10942 -35107 -35107 0.68364 0.42676 -0.023278 28771 2023-02-14 13:43:33,916 INFO [main.py:643]
{rank 0/100} MD step = 78000 step time: 00:00:00.020416 Performance: 307.906 ns/day 0.078 hours/ns 35.637 steps/s 2023-02-14 13:43:34,667 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78000 7800 99.65 -24357 10922 -35279 -35279 0.68392 0.42684 -0.024001 28804 2023-02-14 13:43:36,684 INFO [main.py:643]
{rank 0/100} MD step = 78100 step time: 00:00:00.020334 Performance: 307.912 ns/day 0.078 hours/ns 35.638 steps/s 2023-02-14 13:43:37,174 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78100 7810 99.542 -24379 10910 -35289 -35289 0.68425 0.42827 -0.024501 28837 2023-02-14 13:43:39,324 INFO [main.py:643]
{rank 0/100} MD step = 78200 step time: 00:00:00.020245 Performance: 307.935 ns/day 0.078 hours/ns 35.641 steps/s 2023-02-14 13:43:40,017 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78200 7820 101.25 -24166 11098 -35263 -35263 0.68581 0.4289 -0.024754 28869 2023-02-14 13:43:42,029 INFO [main.py:643]
{rank 0/100} MD step = 78300 step time: 00:00:00.020352 Performance: 307.949 ns/day 0.078 hours/ns 35.642 steps/s 2023-02-14 13:43:42,528 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78300 7830 98.449 -24466 10790 -35256 -35256 0.68537 0.42913 -0.023849 28912 2023-02-14 13:43:44,672 INFO [main.py:643]
{rank 0/100} MD step = 78400 step time: 00:00:00.020232 Performance: 307.972 ns/day 0.078 hours/ns 35.645 steps/s 2023-02-14 13:43:45,360 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78400 7840 102.34 -23982 11216 -35198 -35198 0.68592 0.4289 -0.024439 28939 2023-02-14 13:43:47,371 INFO [main.py:643]
{rank 0/100} MD step = 78500 step time: 00:00:00.020461 Performance: 307.987 ns/day 0.078 hours/ns 35.647 steps/s 2023-02-14 13:43:48,029 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78500 7850 98.347 -24521 10779 -35300 -35300 0.68699 0.42951 -0.024439 28978 2023-02-14 13:43:50,058 INFO [main.py:643]
{rank 0/100} MD step = 78600 step time: 00:00:00.020339 Performance: 308.003 ns/day 0.078 hours/ns 35.649 steps/s 2023-02-14 13:43:50,735 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78600 7860 98.944 -24594 10844 -35439 -35439 0.68711 0.42959 -0.024542 29015 2023-02-14 13:43:52,773 INFO [main.py:643]
{rank 0/100} MD step = 78700 step time: 00:00:00.020215 Performance: 308.016 ns/day 0.078 hours/ns 35.650 steps/s 2023-02-14 13:43:53,604 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78700 7870 99.483 -24346 10903 -35250 -35250 0.68763 0.43079 -0.024211 29072 2023-02-14 13:43:55,782 INFO [main.py:643]
{rank 0/100} MD step = 78800 step time: 00:00:00.020101 Performance: 307.987 ns/day 0.078 hours/ns 35.647 steps/s 2023-02-14 13:43:56,752 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78800 7880 100.4 -24315 11004 -35319 -35319 0.68948 0.43083 -0.024344 29116 2023-02-14 13:43:58,850 INFO [main.py:643]
{rank 0/100} MD step = 78900 step time: 00:00:00.020336 Performance: 307.951 ns/day 0.078 hours/ns 35.642 steps/s 2023-02-14 13:43:59,523 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 78900 7890 99.457 -24355 10901 -35255 -35255 0.69052 0.43177 -0.023773 29152 2023-02-14 13:44:01,572 INFO [main.py:643]
{rank 0/100} MD step = 79000 step time: 00:00:00.020291 Performance: 307.963 ns/day 0.078 hours/ns 35.644 steps/s 2023-02-14 13:44:02,096 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79000 7900 98.711 -24518 10819 -35337 -35337 0.69116 0.43199 -0.023239 29183 2023-02-14 13:44:04,284 INFO [main.py:643]
{rank 0/100} MD step = 79100 step time: 00:00:00.020349 Performance: 307.976 ns/day 0.078 hours/ns 35.645 steps/s 2023-02-14 13:44:04,761 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79100 7910 100.24 -24440 10986 -35426 -35426 0.69109 0.43282 -0.024218 29218 2023-02-14 13:44:06,946 INFO [main.py:643]
{rank 0/100} MD step = 79200 step time: 00:00:00.020372 Performance: 307.995 ns/day 0.078 hours/ns 35.648 steps/s 2023-02-14 13:44:07,602 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79200 7920 101.47 -24080 11122 -35202 -35202 0.6904 0.43328 -0.024611 29257 2023-02-14 13:44:09,615 INFO [main.py:643]
{rank 0/100} MD step = 79300 step time: 00:00:00.020157 Performance: 308.014 ns/day 0.078 hours/ns 35.650 steps/s 2023-02-14 13:44:10,176 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79300 7930 99.668 -24431 10924 -35355 -35355 0.69163 0.43407 -0.024601 29256 2023-02-14 13:44:12,277 INFO [main.py:643]
{rank 0/100} MD step = 79400 step time: 00:00:00.020333 Performance: 308.034 ns/day 0.078 hours/ns 35.652 steps/s 2023-02-14 13:44:12,682 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79400 7940 100.19 -24239 10981 -35221 -35221 0.69227 0.43526 -0.024211 29308 2023-02-14 13:44:14,990 INFO [main.py:643]
{rank 0/100} MD step = 79500 step time: 00:00:00.020423 Performance: 308.047 ns/day 0.078 hours/ns 35.654 steps/s 2023-02-14 13:44:15,632 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79500 7950 98.608 -24556 10808 -35363 -35363 0.69244 0.43629 -0.023182 29364 2023-02-14 13:44:17,754 INFO [main.py:643]
{rank 0/100} MD step = 79600 step time: 00:00:00.020145 Performance: 308.052 ns/day 0.078 hours/ns 35.654 steps/s 2023-02-14 13:44:18,724 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79600 7960 99.473 -24407 10902 -35309 -35309 0.69257 0.43606 -0.024401 29394 2023-02-14 13:44:20,748 INFO [main.py:643]
{rank 0/100} MD step = 79700 step time: 00:00:00.020212 Performance: 308.026 ns/day 0.078 hours/ns 35.651 steps/s 2023-02-14 13:44:21,285 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79700 7970 100.37 -24097 11001 -35098 -35098 0.6924 0.43731 -0.023858 29439 2023-02-14 13:44:23,431 INFO [main.py:643]
{rank 0/100} MD step = 79800 step time: 00:00:00.020174 Performance: 308.043 ns/day 0.078 hours/ns 35.653 steps/s 2023-02-14 13:44:24,177 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79800 7980 100.43 -24300 11007 -35307 -35307 0.69299 0.43799 -0.024001 29485 2023-02-14 13:44:26,218 INFO [main.py:643]
{rank 0/100} MD step = 79900 step time: 00:00:00.020322 Performance: 308.046 ns/day 0.078 hours/ns 35.653 steps/s 2023-02-14 13:44:26,693 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 79900 7990 98.858 -24617 10835 -35452 -35452 0.69429 0.43934 -0.023773 29501 2023-02-14 13:44:28,919 INFO [main.py:643]
{rank 0/100} MD step = 80000 step time: 00:00:00.020186 Performance: 308.060 ns/day 0.078 hours/ns 35.655 steps/s 2023-02-14 13:44:29,441 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80000 8000 100.16 -24354 10978 -35332 -35332 0.69417 0.43886 -0.024363 29545 2023-02-14 13:44:31,618 INFO [main.py:643]
{rank 0/100} MD step = 80100 step time: 00:00:00.020262 Performance: 308.074 ns/day 0.078 hours/ns 35.657 steps/s 2023-02-14 13:44:32,084 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80100 8010 98.982 -24467 10849 -35315 -35315 0.69387 0.44011 -0.02418 29591 2023-02-14 13:44:34,280 INFO [main.py:643]
{rank 0/100} MD step = 80200 step time: 00:00:00.020429 Performance: 308.094 ns/day 0.078 hours/ns 35.659 steps/s 2023-02-14 13:44:34,760 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80200 8020 99.01 -24457 10852 -35308 -35308 0.69612 0.44163 -0.02522 29631 2023-02-14 13:44:36,936 INFO [main.py:643]
{rank 0/100} MD step = 80300 step time: 00:00:00.020278 Performance: 308.114 ns/day 0.078 hours/ns 35.661 steps/s 2023-02-14 13:44:37,338 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80300 8030 100.83 -24192 11052 -35244 -35244 0.69749 0.44202 -0.025678 29640 2023-02-14 13:44:39,614 INFO [main.py:643]
{rank 0/100} MD step = 80400 step time: 00:00:00.020451 Performance: 308.131 ns/day 0.078 hours/ns 35.663 steps/s 2023-02-14 13:44:40,172 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80400 8040 99.023 -24402 10853 -35255 -35255 0.69768 0.44267 -0.025487 29702 2023-02-14 13:44:42,389 INFO [main.py:643]
{rank 0/100} MD step = 80500 step time: 00:00:00.020211 Performance: 308.135 ns/day 0.078 hours/ns 35.664 steps/s 2023-02-14 13:44:42,973 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80500 8050 100.07 -24370 10968 -35339 -35339 0.69855 0.44435 -0.025744 29730 2023-02-14 13:44:45,250 INFO [main.py:643]
{rank 0/100} MD step = 80600 step time: 00:00:00.020319 Performance: 308.127 ns/day 0.078 hours/ns 35.663 steps/s 2023-02-14 13:44:46,274 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80600 8060 98.709 -24454 10819 -35273 -35273 0.69973 0.44284 -0.025811 29789 2023-02-14 13:44:48,318 INFO [main.py:643]
{rank 0/100} MD step = 80700 step time: 00:00:00.020303 Performance: 308.091 ns/day 0.078 hours/ns 35.659 steps/s 2023-02-14 13:44:49,654 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80700 8070 99.651 -24398 10922 -35320 -35320 0.69985 0.44444 -0.026821 29818 2023-02-14 13:44:51,686 INFO [main.py:643]
{rank 0/100} MD step = 80800 step time: 00:00:00.020477 Performance: 308.015 ns/day 0.078 hours/ns 35.650 steps/s 2023-02-14 13:44:52,430 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80800 8080 98.917 -24436 10841 -35278 -35278 0.70183 0.44475 -0.02583 29873 2023-02-14 13:44:54,533 INFO [main.py:643]
{rank 0/100} MD step = 80900 step time: 00:00:00.020168 Performance: 308.009 ns/day 0.078 hours/ns 35.649 steps/s 2023-02-14 13:44:55,202 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 80900 8090 100.08 -24233 10969 -35202 -35202 0.70337 0.44494 -0.026097 29898 2023-02-14 13:44:57,284 INFO [main.py:643]
{rank 0/100} MD step = 81000 step time: 00:00:00.020122 Performance: 308.017 ns/day 0.078 hours/ns 35.650 steps/s 2023-02-14 13:44:57,969 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81000 8100 99.726 -24148 10930 -35078 -35078 0.7043 0.44603 -0.025411 29923 2023-02-14 13:45:00,016 INFO [main.py:643]
{rank 0/100} MD step = 81100 step time: 00:00:00.020498 Performance: 308.026 ns/day 0.078 hours/ns 35.651 steps/s 2023-02-14 13:45:00,596 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81100 8110 100.25 -24355 10987 -35342 -35342 0.70371 0.44622 -0.025392 29967 2023-02-14 13:45:02,886 INFO [main.py:643]
{rank 0/100} MD step = 81200 step time: 00:00:00.022065 Performance: 308.018 ns/day 0.078 hours/ns 35.650 steps/s 2023-02-14 13:45:03,772 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81200 8120 99.885 -24421 10948 -35368 -35368 0.70421 0.44644 -0.025566 30012 2023-02-14 13:45:05,906 INFO [main.py:643]
{rank 0/100} MD step = 81300 step time: 00:00:00.020217 Performance: 307.989 ns/day 0.078 hours/ns 35.647 steps/s 2023-02-14 13:45:06,386 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81300 8130 99.62 -24504 10918 -35423 -35423 0.7054 0.44694 -0.025335 30055 2023-02-14 13:45:08,823 INFO [main.py:643]
{rank 0/100} MD step = 81400 step time: 00:00:00.020321 Performance: 307.974 ns/day 0.078 hours/ns 35.645 steps/s 2023-02-14 13:45:09,418 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81400 8140 99.948 -24496 10954 -35450 -35450 0.70616 0.44753 -0.024825 30078 2023-02-14 13:45:11,641 INFO [main.py:643]
{rank 0/100} MD step = 81500 step time: 00:00:00.020208 Performance: 307.972 ns/day 0.078 hours/ns 35.645 steps/s 2023-02-14 13:45:12,317 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81500 8150 99.507 -24239 10906 -35145 -35145 0.70634 0.44799 -0.025563 30141 2023-02-14 13:45:14,468 INFO [main.py:643]
{rank 0/100} MD step = 81600 step time: 00:00:00.020247 Performance: 307.969 ns/day 0.078 hours/ns 35.645 steps/s 2023-02-14 13:45:15,701 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81600 8160 99.678 -24271 10925 -35196 -35196 0.70671 0.44663 -0.024982 30166 2023-02-14 13:45:17,720 INFO [main.py:643]
{rank 0/100} MD step = 81700 step time: 00:00:00.020328 Performance: 307.909 ns/day 0.078 hours/ns 35.638 steps/s 2023-02-14 13:45:18,672 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81700 8170 100.89 -24364 11057 -35421 -35421 0.70655 0.44837 -0.022973 30198 2023-02-14 13:45:20,830 INFO [main.py:643]
{rank 0/100} MD step = 81800 step time: 00:00:00.020206 Performance: 307.868 ns/day 0.078 hours/ns 35.633 steps/s 2023-02-14 13:45:21,672 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81800 8180 99.329 -24305 10887 -35191 -35191 0.70857 0.44848 -0.023868 30227 2023-02-14 13:45:23,730 INFO [main.py:643]
{rank 0/100} MD step = 81900 step time: 00:00:00.020405 Performance: 307.856 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 13:45:24,564 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 81900 8190 99.896 -24516 10949 -35465 -35465 0.71055 0.45031 -0.023716 30268 2023-02-14 13:45:26,596 INFO [main.py:643]
{rank 0/100} MD step = 82000 step time: 00:00:00.020346 Performance: 307.848 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 13:45:27,605 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82000 8200 101.08 -24217 11079 -35296 -35296 0.71146 0.45 -0.023887 30321 2023-02-14 13:45:29,842 INFO [main.py:643]
{rank 0/100} MD step = 82100 step time: 00:00:00.020403 Performance: 307.789 ns/day 0.078 hours/ns 35.624 steps/s 2023-02-14 13:45:30,611 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82100 8210 99.367 -24338 10891 -35229 -35229 0.71246 0.45067 -0.024954 30331 2023-02-14 13:45:32,947 INFO [main.py:643]
{rank 0/100} MD step = 82200 step time: 00:00:00.021880 Performance: 307.749 ns/day 0.078 hours/ns 35.619 steps/s 2023-02-14 13:45:33,670 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82200 8220 98.76 -24682 10824 -35507 -35507 0.71406 0.45215 -0.024763 30391 2023-02-14 13:45:35,798 INFO [main.py:643]
{rank 0/100} MD step = 82300 step time: 00:00:00.020427 Performance: 307.744 ns/day 0.078 hours/ns 35.618 steps/s 2023-02-14 13:45:36,588 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82300 8230 100.17 -24472 10979 -35451 -35451 0.7156 0.45254 -0.026649 30428 2023-02-14 13:45:38,602 INFO [main.py:643]
{rank 0/100} MD step = 82400 step time: 00:00:00.020214 Performance: 307.744 ns/day 0.078 hours/ns 35.619 steps/s 2023-02-14 13:45:39,605 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82400 8240 98.863 -24591 10836 -35427 -35427 0.71635 0.45237 -0.026401 30472 2023-02-14 13:45:41,735 INFO [main.py:643]
{rank 0/100} MD step = 82500 step time: 00:00:00.020146 Performance: 307.701 ns/day 0.078 hours/ns 35.614 steps/s 2023-02-14 13:45:42,511 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82500 8250 98.756 -24499 10824 -35323 -35323 0.71726 0.45339 -0.025792 30499 2023-02-14 13:45:44,566 INFO [main.py:643]
{rank 0/100} MD step = 82600 step time: 00:00:00.020123 Performance: 307.698 ns/day 0.078 hours/ns 35.613 steps/s 2023-02-14 13:45:45,086 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82600 8260 99.862 -24329 10945 -35274 -35274 0.71783 0.45394 -0.025411 30538 2023-02-14 13:45:47,275 INFO [main.py:643]
{rank 0/100} MD step = 82700 step time: 00:00:00.020247 Performance: 307.711 ns/day 0.078 hours/ns 35.615 steps/s 2023-02-14 13:45:48,217 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82700 8270 101.64 -23905 11140 -35045 -35045 0.71857 0.45378 -0.024154 30566 2023-02-14 13:45:50,285 INFO [main.py:643]
{rank 0/100} MD step = 82800 step time: 00:00:00.020216 Performance: 307.684 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 13:45:51,098 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82800 8280 100.79 -24306 11047 -35353 -35353 0.7192 0.45422 -0.023125 30598 2023-02-14 13:45:53,183 INFO [main.py:643]
{rank 0/100} MD step = 82900 step time: 00:00:00.020334 Performance: 307.672 ns/day 0.078 hours/ns 35.610 steps/s 2023-02-14 13:45:53,894 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 82900 8290 99.165 -24236 10869 -35105 -35105 0.71934 0.45464 -0.022839 30660 2023-02-14 13:45:55,918 INFO [main.py:643]
{rank 0/100} MD step = 83000 step time: 00:00:00.020195 Performance: 307.682 ns/day 0.078 hours/ns 35.611 steps/s 2023-02-14 13:45:56,526 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83000 8300 99.185 -24288 10871 -35159 -35159 0.72051 0.45564 -0.022858 30670 2023-02-14 13:45:58,672 INFO [main.py:643]
{rank 0/100} MD step = 83100 step time: 00:00:00.020387 Performance: 307.689 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 13:45:59,349 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83100 8310 100.35 -24131 10998 -35129 -35129 0.72099 0.45496 -0.02343 30714 2023-02-14 13:46:01,520 INFO [main.py:643]
{rank 0/100} MD step = 83200 step time: 00:00:00.020447 Performance: 307.684 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 13:46:01,923 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83200 8320 101.62 -24205 11137 -35342 -35342 0.72086 0.45616 -0.023697 30737 2023-02-14 13:46:04,477 INFO [main.py:643]
{rank 0/100} MD step = 83300 step time: 00:00:00.020189 Performance: 307.664 ns/day 0.078 hours/ns 35.609 steps/s 2023-02-14 13:46:05,105 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83300 8330 99.451 -24428 10900 -35328 -35328 0.72099 0.4566 -0.023258 30770 2023-02-14 13:46:07,206 INFO [main.py:643]
{rank 0/100} MD step = 83400 step time: 00:00:00.020322 Performance: 307.674 ns/day 0.078 hours/ns 35.610 steps/s 2023-02-14 13:46:07,892 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83400 8340 99.786 -24303 10937 -35240 -35240 0.72212 0.45601 -0.023249 30802 2023-02-14 13:46:09,904 INFO [main.py:643]
{rank 0/100} MD step = 83500 step time: 00:00:00.020228 Performance: 307.689 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 13:46:10,690 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83500 8350 98.419 -24414 10787 -35201 -35201 0.72233 0.45681 -0.022935 30847 2023-02-14 13:46:12,845 INFO [main.py:643]
{rank 0/100} MD step = 83600 step time: 00:00:00.021917 Performance: 307.671 ns/day 0.078 hours/ns 35.610 steps/s 2023-02-14 13:46:13,724 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83600 8360 99.043 -24394 10855 -35249 -35249 0.72263 0.45764 -0.022906 30890 2023-02-14 13:46:15,756 INFO [main.py:643]
{rank 0/100} MD step = 83700 step time: 00:00:00.020349 Performance: 307.658 ns/day 0.078 hours/ns 35.609 steps/s 2023-02-14 13:46:16,297 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83700 8370 99.977 -24236 10958 -35193 -35193 0.72398 0.45839 -0.023549 30912 2023-02-14 13:46:18,435 INFO [main.py:643]
{rank 0/100} MD step = 83800 step time: 00:00:00.020204 Performance: 307.675 ns/day 0.078 hours/ns 35.611 steps/s 2023-02-14 13:46:19,118 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83800 8380 99.71 -24346 10928 -35274 -35274 0.72617 0.45829 -0.023544 30932 2023-02-14 13:46:21,151 INFO [main.py:643]
{rank 0/100} MD step = 83900 step time: 00:00:00.020275 Performance: 307.687 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 13:46:21,823 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 83900 8390 100.27 -24244 10989 -35234 -35234 0.7264 0.45932 -0.023573 30983 2023-02-14 13:46:23,862 INFO [main.py:643]
{rank 0/100} MD step = 84000 step time: 00:00:00.020271 Performance: 307.700 ns/day 0.078 hours/ns 35.613 steps/s 2023-02-14 13:46:24,542 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84000 8400 100.1 -24221 10971 -35192 -35192 0.72767 0.45938 -0.023354 31003 2023-02-14 13:46:26,608 INFO [main.py:643]
{rank 0/100} MD step = 84100 step time: 00:00:00.020253 Performance: 307.708 ns/day 0.078 hours/ns 35.614 steps/s 2023-02-14 13:46:27,264 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84100 8410 99.793 -24351 10937 -35288 -35288 0.72701 0.45854 -0.02423 31046 2023-02-14 13:46:29,285 INFO [main.py:643]
{rank 0/100} MD step = 84200 step time: 00:00:00.020508 Performance: 307.725 ns/day 0.078 hours/ns 35.616 steps/s 2023-02-14 13:46:29,934 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84200 8420 99.208 -24374 10873 -35248 -35248 0.72728 0.46078 -0.023887 31084 2023-02-14 13:46:31,965 INFO [main.py:643]
{rank 0/100} MD step = 84300 step time: 00:00:00.020396 Performance: 307.741 ns/day 0.078 hours/ns 35.618 steps/s 2023-02-14 13:46:32,407 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84300 8430 101.23 -24000 11095 -35096 -35096 0.72922 0.46037 -0.02423 31135 2023-02-14 13:46:34,852 INFO [main.py:643]
{rank 0/100} MD step = 84400 step time: 00:00:00.020455 Performance: 307.731 ns/day 0.078 hours/ns 35.617 steps/s 2023-02-14 13:46:35,512 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84400 8440 98.771 -24356 10825 -35181 -35181 0.73054 0.46245 -0.02402 31157 2023-02-14 13:46:37,598 INFO [main.py:643]
{rank 0/100} MD step = 84500 step time: 00:00:00.020668 Performance: 307.739 ns/day 0.078 hours/ns 35.618 steps/s 2023-02-14 13:46:38,200 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84500 8450 98.853 -24416 10834 -35251 -35251 0.73097 0.46388 -0.023278 31198 2023-02-14 13:46:40,216 INFO [main.py:643]
{rank 0/100} MD step = 84600 step time: 00:00:00.020256 Performance: 307.764 ns/day 0.078 hours/ns 35.621 steps/s 2023-02-14 13:46:41,012 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84600 8460 101.75 -24172 11151 -35323 -35323 0.73204 0.46342 -0.023544 31253 2023-02-14 13:46:43,040 INFO [main.py:643]
{rank 0/100} MD step = 84700 step time: 00:00:00.021776 Performance: 307.762 ns/day 0.078 hours/ns 35.621 steps/s 2023-02-14 13:46:43,550 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84700 8470 100.24 -24259 10986 -35245 -35245 0.73393 0.46424 -0.023811 31297 2023-02-14 13:46:45,669 INFO [main.py:643]
{rank 0/100} MD step = 84800 step time: 00:00:00.020258 Performance: 307.785 ns/day 0.078 hours/ns 35.623 steps/s 2023-02-14 13:46:46,249 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84800 8480 99.801 -24325 10938 -35264 -35264 0.73605 0.46526 -0.024459 31325 2023-02-14 13:46:48,450 INFO [main.py:643]
{rank 0/100} MD step = 84900 step time: 00:00:00.020323 Performance: 307.788 ns/day 0.078 hours/ns 35.624 steps/s 2023-02-14 13:46:49,086 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 84900 8490 100.55 -24394 11021 -35414 -35414 0.73669 0.4665 -0.023087 31354 2023-02-14 13:46:51,230 INFO [main.py:643]
{rank 0/100} MD step = 85000 step time: 00:00:00.020364 Performance: 307.791 ns/day 0.078 hours/ns 35.624 steps/s 2023-02-14 13:46:52,872 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85000 8500 99.377 -24613 10892 -35505 -35505 0.73684 0.46669 -0.022935 31412 2023-02-14 13:46:55,203 INFO [main.py:643]
{rank 0/100} MD step = 85100 step time: 00:00:00.020340 Performance: 307.643 ns/day 0.078 hours/ns 35.607 steps/s 2023-02-14 13:46:56,210 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85100 8510 101.48 -24304 11122 -35426 -35426 0.73829 0.46605 -0.022246 31427 2023-02-14 13:46:58,245 INFO [main.py:643]
{rank 0/100} MD step = 85200 step time: 00:00:00.020250 Performance: 307.611 ns/day 0.078 hours/ns 35.603 steps/s 2023-02-14 13:46:58,903 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85200 8520 99.935 -24461 10953 -35414 -35414 0.73926 0.46713 -0.021449 31471 2023-02-14 13:47:01,100 INFO [main.py:643]
{rank 0/100} MD step = 85300 step time: 00:00:00.020210 Performance: 307.605 ns/day 0.078 hours/ns 35.602 steps/s 2023-02-14 13:47:01,743 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85300 8530 100.08 -24192 10969 -35162 -35162 0.74018 0.46725 -0.020649 31500 2023-02-14 13:47:04,166 INFO [main.py:643]
{rank 0/100} MD step = 85400 step time: 00:00:00.020372 Performance: 307.572 ns/day 0.078 hours/ns 35.599 steps/s 2023-02-14 13:47:04,892 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85400 8540 99.029 -24393 10854 -35247 -35247 0.74008 0.46834 -0.02063 31562 2023-02-14 13:47:06,967 INFO [main.py:643]
{rank 0/100} MD step = 85500 step time: 00:00:00.020121 Performance: 307.573 ns/day 0.078 hours/ns 35.599 steps/s 2023-02-14 13:47:07,442 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85500 8550 98.749 -24495 10823 -35318 -35318 0.74037 0.46961 -0.021716 31588 2023-02-14 13:47:09,607 INFO [main.py:643]
{rank 0/100} MD step = 85600 step time: 00:00:00.020332 Performance: 307.595 ns/day 0.078 hours/ns 35.601 steps/s 2023-02-14 13:47:10,213 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85600 8560 101.89 -24303 11167 -35470 -35470 0.74271 0.4697 -0.021639 31630 2023-02-14 13:47:12,223 INFO [main.py:643]
{rank 0/100} MD step = 85700 step time: 00:00:00.020370 Performance: 307.620 ns/day 0.078 hours/ns 35.604 steps/s 2023-02-14 13:47:12,821 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85700 8570 100.14 -24420 10975 -35396 -35396 0.74475 0.46972 -0.022382 31668 2023-02-14 13:47:15,111 INFO [main.py:643]
{rank 0/100} MD step = 85800 step time: 00:00:00.020389 Performance: 307.609 ns/day 0.078 hours/ns 35.603 steps/s 2023-02-14 13:47:15,860 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85800 8580 99.392 -24340 10894 -35233 -35233 0.74526 0.46938 -0.022858 31703 2023-02-14 13:47:17,958 INFO [main.py:643]
{rank 0/100} MD step = 85900 step time: 00:00:00.020358 Performance: 307.605 ns/day 0.078 hours/ns 35.602 steps/s 2023-02-14 13:47:18,635 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 85900 8590 99.602 -24212 10917 -35128 -35128 0.74522 0.46997 -0.023201 31735 2023-02-14 13:47:20,669 INFO [main.py:643]
{rank 0/100} MD step = 86000 step time: 00:00:00.020300 Performance: 307.617 ns/day 0.078 hours/ns 35.604 steps/s 2023-02-14 13:47:21,211 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86000 8600 99.951 -24255 10955 -35210 -35210 0.74541 0.46978 -0.022744 31746 2023-02-14 13:47:23,369 INFO [main.py:643]
{rank 0/100} MD step = 86100 step time: 00:00:00.020467 Performance: 307.631 ns/day 0.078 hours/ns 35.605 steps/s 2023-02-14 13:47:23,834 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86100 8610 99.102 -24505 10862 -35367 -35367 0.7469 0.47018 -0.023011 31787 2023-02-14 13:47:26,002 INFO [main.py:643]
{rank 0/100} MD step = 86200 step time: 00:00:00.020162 Performance: 307.653 ns/day 0.078 hours/ns 35.608 steps/s 2023-02-14 13:47:26,430 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86200 8620 98.904 -24447 10840 -35287 -35287 0.74713 0.47027 -0.022897 31821 2023-02-14 13:47:28,703 INFO [main.py:643]
{rank 0/100} MD step = 86300 step time: 00:00:00.020340 Performance: 307.667 ns/day 0.078 hours/ns 35.610 steps/s 2023-02-14 13:47:29,325 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86300 8630 99.554 -24277 10911 -35189 -35189 0.74789 0.47116 -0.023697 31870 2023-02-14 13:47:31,555 INFO [main.py:643]
{rank 0/100} MD step = 86400 step time: 00:00:00.020402 Performance: 307.661 ns/day 0.078 hours/ns 35.609 steps/s 2023-02-14 13:47:32,558 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86400 8640 99.718 -24404 10929 -35333 -35333 0.74839 0.47111 -0.023344 31884 2023-02-14 13:47:34,613 INFO [main.py:643]
{rank 0/100} MD step = 86500 step time: 00:00:00.020428 Performance: 307.630 ns/day 0.078 hours/ns 35.605 steps/s 2023-02-14 13:47:34,989 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86500 8650 100.33 -24003 10996 -35000 -35000 0.74844 0.47121 -0.023444 31940 2023-02-14 13:47:37,235 INFO [main.py:643]
{rank 0/100} MD step = 86600 step time: 00:00:00.020367 Performance: 307.653 ns/day 0.078 hours/ns 35.608 steps/s 2023-02-14 13:47:37,872 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86600 8660 99.604 -24466 10917 -35383 -35383 0.74982 0.47224 -0.024811 31959 2023-02-14 13:47:39,934 INFO [main.py:643]
{rank 0/100} MD step = 86700 step time: 00:00:00.020341 Performance: 307.667 ns/day 0.078 hours/ns 35.610 steps/s 2023-02-14 13:47:40,562 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86700 8670 99.146 -24317 10866 -35184 -35184 0.75082 0.47398 -0.024935 32008 2023-02-14 13:47:42,597 INFO [main.py:643]
{rank 0/100} MD step = 86800 step time: 00:00:00.020340 Performance: 307.685 ns/day 0.078 hours/ns 35.612 steps/s 2023-02-14 13:47:43,100 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86800 8680 101.66 -24175 11142 -35316 -35316 0.75085 0.47481 -0.023506 32082 2023-02-14 13:47:45,282 INFO [main.py:643]
{rank 0/100} MD step = 86900 step time: 00:00:00.020250 Performance: 307.701 ns/day 0.078 hours/ns 35.614 steps/s 2023-02-14 13:47:45,801 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 86900 8690 101.88 -23971 11166 -35137 -35137 0.75027 0.47488 -0.024801 32094 2023-02-14 13:47:47,896 INFO [main.py:643]
{rank 0/100} MD step = 87000 step time: 00:00:00.020272 Performance: 307.725 ns/day 0.078 hours/ns 35.616 steps/s 2023-02-14 13:47:48,541 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87000 8700 99.136 -24393 10865 -35259 -35259 0.75087 0.47479 -0.025392 32115 2023-02-14 13:47:50,555 INFO [main.py:643]
{rank 0/100} MD step = 87100 step time: 00:00:00.020270 Performance: 307.744 ns/day 0.078 hours/ns 35.619 steps/s 2023-02-14 13:47:51,049 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87100 8710 99.242 -24218 10877 -35095 -35095 0.75158 0.47528 -0.025144 32168 2023-02-14 13:47:53,219 INFO [main.py:643]
{rank 0/100} MD step = 87200 step time: 00:00:00.020256 Performance: 307.762 ns/day 0.078 hours/ns 35.621 steps/s 2023-02-14 13:47:53,960 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87200 8720 101.6 -24045 11135 -35180 -35180 0.75176 0.47581 -0.024973 32177 2023-02-14 13:47:56,001 INFO [main.py:643]
{rank 0/100} MD step = 87300 step time: 00:00:00.020292 Performance: 307.765 ns/day 0.078 hours/ns 35.621 steps/s 2023-02-14 13:47:56,589 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87300 8730 101.04 -24111 11074 -35185 -35185 0.7533 0.47665 -0.024997 32225 2023-02-14 13:47:58,618 INFO [main.py:643]
{rank 0/100} MD step = 87400 step time: 00:00:00.020205 Performance: 307.789 ns/day 0.078 hours/ns 35.624 steps/s 2023-02-14 13:47:59,119 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87400 8740 100.37 -24310 11001 -35310 -35310 0.7533 0.47589 -0.025506 32247 2023-02-14 13:48:01,295 INFO [main.py:643]
{rank 0/100} MD step = 87500 step time: 00:00:00.020342 Performance: 307.805 ns/day 0.078 hours/ns 35.626 steps/s 2023-02-14 13:48:01,907 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87500 8750 99.633 -24436 10920 -35356 -35356 0.75359 0.4769 -0.024801 32292 2023-02-14 13:48:03,938 INFO [main.py:643]
{rank 0/100} MD step = 87600 step time: 00:00:00.020271 Performance: 307.826 ns/day 0.078 hours/ns 35.628 steps/s 2023-02-14 13:48:04,337 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87600 8760 99.08 -24573 10859 -35432 -35432 0.75301 0.47792 -0.02524 32318 2023-02-14 13:48:06,604 INFO [main.py:643]
{rank 0/100} MD step = 87700 step time: 00:00:00.020308 Performance: 307.844 ns/day 0.078 hours/ns 35.630 steps/s 2023-02-14 13:48:07,092 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87700 8770 98.213 -24588 10764 -35352 -35352 0.75362 0.47736 -0.024935 32343 2023-02-14 13:48:09,274 INFO [main.py:643]
{rank 0/100} MD step = 87800 step time: 00:00:00.020303 Performance: 307.861 ns/day 0.078 hours/ns 35.632 steps/s 2023-02-14 13:48:09,773 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87800 8780 100.57 -24244 11023 -35267 -35267 0.75471 0.47864 -0.025678 32400 2023-02-14 13:48:11,939 INFO [main.py:643]
{rank 0/100} MD step = 87900 step time: 00:00:00.020168 Performance: 307.878 ns/day 0.078 hours/ns 35.634 steps/s 2023-02-14 13:48:12,530 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 87900 8790 101.84 -24364 11162 -35526 -35526 0.75637 0.4782 -0.026382 32421 2023-02-14 13:48:14,595 INFO [main.py:643]
{rank 0/100} MD step = 88000 step time: 00:00:00.020349 Performance: 307.897 ns/day 0.078 hours/ns 35.636 steps/s 2023-02-14 13:48:15,357 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88000 8800 99.168 -24537 10869 -35406 -35406 0.75715 0.47852 -0.026344 32457 2023-02-14 13:48:17,368 INFO [main.py:643]
{rank 0/100} MD step = 88100 step time: 00:00:00.020282 Performance: 307.901 ns/day 0.078 hours/ns 35.637 steps/s 2023-02-14 13:48:17,973 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88100 8810 101.21 -24382 11093 -35475 -35475 0.757 0.47911 -0.026897 32470 2023-02-14 13:48:19,998 INFO [main.py:643]
{rank 0/100} MD step = 88200 step time: 00:00:00.020287 Performance: 307.923 ns/day 0.078 hours/ns 35.639 steps/s 2023-02-14 13:48:20,673 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88200 8820 100.36 -24230 10999 -35229 -35229 0.75806 0.48039 -0.02743 32502 2023-02-14 13:48:22,694 INFO [main.py:643]
{rank 0/100} MD step = 88300 step time: 00:00:00.020315 Performance: 307.937 ns/day 0.078 hours/ns 35.641 steps/s 2023-02-14 13:48:23,844 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88300 8830 100.22 -24425 10985 -35410 -35410 0.75936 0.48032 -0.026954 32535 2023-02-14 13:48:25,892 INFO [main.py:643]
{rank 0/100} MD step = 88400 step time: 00:00:00.020298 Performance: 307.888 ns/day 0.078 hours/ns 35.635 steps/s 2023-02-14 13:48:26,973 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88400 8840 99.19 -24612 10871 -35483 -35483 0.761 0.4814 -0.025868 32586 2023-02-14 13:48:28,987 INFO [main.py:643]
{rank 0/100} MD step = 88500 step time: 00:00:00.020326 Performance: 307.852 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 13:48:29,601 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88500 8850 99.22 -24270 10875 -35144 -35144 0.76164 0.48136 -0.026478 32614 2023-02-14 13:48:31,647 INFO [main.py:643]
{rank 0/100} MD step = 88600 step time: 00:00:00.020347 Performance: 307.870 ns/day 0.078 hours/ns 35.633 steps/s 2023-02-14 13:48:32,268 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88600 8860 99.139 -24206 10866 -35072 -35072 0.76195 0.48256 -0.025563 32659 2023-02-14 13:48:34,336 INFO [main.py:643]
{rank 0/100} MD step = 88700 step time: 00:00:00.020323 Performance: 307.885 ns/day 0.078 hours/ns 35.635 steps/s 2023-02-14 13:48:35,306 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88700 8870 99.992 -24436 10959 -35395 -35395 0.76343 0.48233 -0.025373 32681 2023-02-14 13:48:37,311 INFO [main.py:643]
{rank 0/100} MD step = 88800 step time: 00:00:00.020202 Performance: 307.864 ns/day 0.078 hours/ns 35.632 steps/s 2023-02-14 13:48:38,417 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88800 8880 98.823 -24451 10831 -35282 -35282 0.76553 0.48384 -0.026135 32722 2023-02-14 13:48:40,456 INFO [main.py:643]
{rank 0/100} MD step = 88900 step time: 00:00:00.020204 Performance: 307.822 ns/day 0.078 hours/ns 35.628 steps/s 2023-02-14 13:48:41,158 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 88900 8890 100.61 -24347 11027 -35374 -35374 0.76591 0.48384 -0.025068 32762 2023-02-14 13:48:43,189 INFO [main.py:643]
{rank 0/100} MD step = 89000 step time: 00:00:00.020301 Performance: 307.831 ns/day 0.078 hours/ns 35.629 steps/s 2023-02-14 13:48:43,738 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89000 8900 100.51 -24315 11016 -35331 -35331 0.76657 0.48397 -0.024382 32788 2023-02-14 13:48:45,825 INFO [main.py:643]
{rank 0/100} MD step = 89100 step time: 00:00:00.020318 Performance: 307.852 ns/day 0.078 hours/ns 35.631 steps/s 2023-02-14 13:48:46,329 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89100 8910 99.863 -24206 10945 -35151 -35151 0.76673 0.48493 -0.025354 32821 2023-02-14 13:48:48,452 INFO [main.py:643]
{rank 0/100} MD step = 89200 step time: 00:00:00.020133 Performance: 307.875 ns/day 0.078 hours/ns 35.634 steps/s 2023-02-14 13:48:49,079 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89200 8920 100.66 -24215 11032 -35247 -35247 0.76779 0.48547 -0.025792 32829 2023-02-14 13:48:51,123 INFO [main.py:643]
{rank 0/100} MD step = 89300 step time: 00:00:00.020356 Performance: 307.891 ns/day 0.078 hours/ns 35.636 steps/s 2023-02-14 13:48:51,711 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89300 8930 99.504 -24362 10906 -35268 -35268 0.76718 0.48612 -0.025916 32892 2023-02-14 13:48:53,744 INFO [main.py:643]
{rank 0/100} MD step = 89400 step time: 00:00:00.020314 Performance: 307.914 ns/day 0.078 hours/ns 35.638 steps/s 2023-02-14 13:48:54,366 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89400 8940 99.113 -24205 10863 -35068 -35068 0.76807 0.48559 -0.02644 32923 2023-02-14 13:48:56,545 INFO [main.py:643]
{rank 0/100} MD step = 89500 step time: 00:00:00.020213 Performance: 307.915 ns/day 0.078 hours/ns 35.638 steps/s 2023-02-14 13:48:57,194 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89500 8950 100.86 -24457 11054 -35511 -35511 0.76958 0.48527 -0.026125 32938 2023-02-14 13:48:59,236 INFO [main.py:643]
{rank 0/100} MD step = 89600 step time: 00:00:00.020338 Performance: 307.929 ns/day 0.078 hours/ns 35.640 steps/s 2023-02-14 13:48:59,960 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89600 8960 99.467 -24384 10902 -35285 -35285 0.76905 0.48702 -0.026363 32995 2023-02-14 13:49:01,982 INFO [main.py:643]
{rank 0/100} MD step = 89700 step time: 00:00:00.020209 Performance: 307.936 ns/day 0.078 hours/ns 35.641 steps/s 2023-02-14 13:49:02,569 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89700 8970 99.237 -24430 10876 -35306 -35306 0.76889 0.48664 -0.025935 33014 2023-02-14 13:49:04,659 INFO [main.py:643]
{rank 0/100} MD step = 89800 step time: 00:00:00.020338 Performance: 307.952 ns/day 0.078 hours/ns 35.643 steps/s 2023-02-14 13:49:05,304 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89800 8980 99.007 -24275 10851 -35126 -35126 0.77004 0.48782 -0.025563 33061 2023-02-14 13:49:07,326 INFO [main.py:643]
{rank 0/100} MD step = 89900 step time: 00:00:00.020200 Performance: 307.969 ns/day 0.078 hours/ns 35.645 steps/s 2023-02-14 13:49:07,992 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 89900 8990 100.39 -24360 11003 -35363 -35363 0.77025 0.48987 -0.026059 33086 2023-02-14 13:49:10,009 INFO [main.py:643]
{rank 0/100} MD step = 90000 step time: 00:00:00.020258 Performance: 307.983 ns/day 0.078 hours/ns 35.646 steps/s 2023-02-14 13:49:10,397 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90000 9000 101.25 -24087 11097 -35183 -35183 0.77012 0.49087 -0.025601 33131 2023-02-14 13:49:12,662 INFO [main.py:643]
{rank 0/100} MD step = 90100 step time: 00:00:00.020155 Performance: 308.002 ns/day 0.078 hours/ns 35.648 steps/s 2023-02-14 13:49:13,086 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90100 9010 101.06 -24181 11077 -35258 -35258 0.76983 0.49194 -0.025697 33184 2023-02-14 13:49:15,298 INFO [main.py:643]
{rank 0/100} MD step = 90200 step time: 00:00:00.020357 Performance: 308.023 ns/day 0.078 hours/ns 35.651 steps/s 2023-02-14 13:49:15,844 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90200 9020 100.89 -24282 11058 -35340 -35340 0.77069 0.49269 -0.026173 33189 2023-02-14 13:49:17,915 INFO [main.py:643]
{rank 0/100} MD step = 90300 step time: 00:00:00.020178 Performance: 308.045 ns/day 0.078 hours/ns 35.653 steps/s 2023-02-14 13:49:18,524 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90300 9030 101.57 -24047 11132 -35179 -35179 0.77221 0.49319 -0.026937 33230 2023-02-14 13:49:20,557 INFO [main.py:643]
{rank 0/100} MD step = 90400 step time: 00:00:00.020345 Performance: 308.065 ns/day 0.078 hours/ns 35.656 steps/s 2023-02-14 13:49:21,157 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90400 9040 100.14 -24325 10976 -35301 -35301 0.77344 0.49451 -0.026706 33273 2023-02-14 13:49:23,189 INFO [main.py:643]
{rank 0/100} MD step = 90500 step time: 00:00:00.020416 Performance: 308.086 ns/day 0.078 hours/ns 35.658 steps/s 2023-02-14 13:49:23,638 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90500 9050 101.04 -24084 11074 -35158 -35158 0.7753 0.495 -0.028925 33300 2023-02-14 13:49:25,842 INFO [main.py:643]
{rank 0/100} MD step = 90600 step time: 00:00:00.020314 Performance: 308.105 ns/day 0.078 hours/ns 35.660 steps/s 2023-02-14 13:49:26,449 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90600 9060 102.09 -24263 11189 -35452 -35452 0.77547 0.49515 -0.027525 33336 2023-02-14 13:49:28,486 INFO [main.py:643]
{rank 0/100} MD step = 90700 step time: 00:00:00.020298 Performance: 308.124 ns/day 0.078 hours/ns 35.663 steps/s 2023-02-14 13:49:28,958 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90700 9070 101.07 -24221 11078 -35298 -35298 0.77551 0.4961 -0.02764 33369 2023-02-14 13:49:31,097 INFO [main.py:643]
{rank 0/100} MD step = 90800 step time: 00:00:00.020342 Performance: 308.147 ns/day 0.078 hours/ns 35.665 steps/s 2023-02-14 13:49:31,702 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90800 9080 100.48 -24441 11013 -35454 -35454 0.77654 0.49671 -0.028897 33417 2023-02-14 13:49:33,737 INFO [main.py:643]
{rank 0/100} MD step = 90900 step time: 00:00:00.020313 Performance: 308.167 ns/day 0.078 hours/ns 35.667 steps/s 2023-02-14 13:49:34,302 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 90900 9090 100.19 -24392 10980 -35372 -35372 0.77798 0.49669 -0.029449 33431 2023-02-14 13:49:36,361 INFO [main.py:643]
{rank 0/100} MD step = 91000 step time: 00:00:00.020250 Performance: 308.189 ns/day 0.078 hours/ns 35.670 steps/s 2023-02-14 13:49:37,002 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91000 9100 99.737 -24239 10931 -35170 -35170 0.77839 0.49649 -0.02903 33468 2023-02-14 13:49:39,016 INFO [main.py:643]
{rank 0/100} MD step = 91100 step time: 00:00:00.020278 Performance: 308.207 ns/day 0.078 hours/ns 35.672 steps/s 2023-02-14 13:49:39,494 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91100 9110 100.49 -23968 11013 -34981 -34981 0.77804 0.49707 -0.029264 33520 2023-02-14 13:49:41,667 INFO [main.py:643]
{rank 0/100} MD step = 91200 step time: 00:00:00.020383 Performance: 308.225 ns/day 0.078 hours/ns 35.674 steps/s 2023-02-14 13:49:42,218 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91200 9120 98.31 -24380 10775 -35155 -35155 0.77826 0.49831 -0.029259 33561 2023-02-14 13:49:44,389 INFO [main.py:643]
{rank 0/100} MD step = 91300 step time: 00:00:00.020258 Performance: 308.235 ns/day 0.078 hours/ns 35.675 steps/s 2023-02-14 13:49:45,157 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91300 9130 101.04 -24317 11074 -35391 -35391 0.77921 0.49923 -0.029811 33577 2023-02-14 13:49:47,192 INFO [main.py:643]
{rank 0/100} MD step = 91400 step time: 00:00:00.020208 Performance: 308.235 ns/day 0.078 hours/ns 35.675 steps/s 2023-02-14 13:49:47,724 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91400 9140 100.4 -24413 11004 -35418 -35418 0.77926 0.50033 -0.029954 33642 2023-02-14 13:49:49,871 INFO [main.py:643]
{rank 0/100} MD step = 91500 step time: 00:00:00.020460 Performance: 308.250 ns/day 0.078 hours/ns 35.677 steps/s 2023-02-14 13:49:50,503 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91500 9150 100.03 -24276 10964 -35240 -35240 0.77996 0.50148 -0.02983 33672 2023-02-14 13:49:52,516 INFO [main.py:643]
{rank 0/100} MD step = 91600 step time: 00:00:00.020349 Performance: 308.269 ns/day 0.078 hours/ns 35.679 steps/s 2023-02-14 13:49:53,133 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91600 9160 99.586 -24382 10915 -35296 -35296 0.78065 0.50293 -0.029602 33709 2023-02-14 13:49:55,156 INFO [main.py:643]
{rank 0/100} MD step = 91700 step time: 00:00:00.020348 Performance: 308.288 ns/day 0.078 hours/ns 35.682 steps/s 2023-02-14 13:49:55,755 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91700 9170 100.72 -24244 11039 -35282 -35282 0.78206 0.50401 -0.029983 33748 2023-02-14 13:49:57,763 INFO [main.py:643]
{rank 0/100} MD step = 91800 step time: 00:00:00.020356 Performance: 308.312 ns/day 0.078 hours/ns 35.684 steps/s 2023-02-14 13:49:58,306 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91800 9180 100.44 -24445 11008 -35453 -35453 0.78225 0.50544 -0.031392 33787 2023-02-14 13:50:00,397 INFO [main.py:643]
{rank 0/100} MD step = 91900 step time: 00:00:00.020379 Performance: 308.332 ns/day 0.078 hours/ns 35.687 steps/s 2023-02-14 13:50:00,966 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 91900 9190 98.856 -24405 10835 -35240 -35240 0.78206 0.50607 -0.030554 33819 2023-02-14 13:50:03,023 INFO [main.py:643]
{rank 0/100} MD step = 92000 step time: 00:00:00.022248 Performance: 308.353 ns/day 0.078 hours/ns 35.689 steps/s 2023-02-14 13:50:03,633 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92000 9200 100.68 -24201 11034 -35235 -35235 0.78294 0.50521 -0.030402 33873 2023-02-14 13:50:05,648 INFO [main.py:643]
{rank 0/100} MD step = 92100 step time: 00:00:00.020370 Performance: 308.374 ns/day 0.078 hours/ns 35.691 steps/s 2023-02-14 13:50:06,273 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92100 9210 99.425 -24406 10897 -35303 -35303 0.78292 0.505 -0.030126 33909 2023-02-14 13:50:08,303 INFO [main.py:643]
{rank 0/100} MD step = 92200 step time: 00:00:00.020240 Performance: 308.392 ns/day 0.078 hours/ns 35.693 steps/s 2023-02-14 13:50:08,898 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92200 9220 100.3 -24386 10993 -35379 -35379 0.78443 0.50548 -0.02984 33934 2023-02-14 13:50:10,914 INFO [main.py:643]
{rank 0/100} MD step = 92300 step time: 00:00:00.020249 Performance: 308.414 ns/day 0.078 hours/ns 35.696 steps/s 2023-02-14 13:50:11,376 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92300 9230 99.369 -24342 10891 -35233 -35233 0.7849 0.50654 -0.02943 33995 2023-02-14 13:50:13,562 INFO [main.py:643]
{rank 0/100} MD step = 92400 step time: 00:00:00.020290 Performance: 308.433 ns/day 0.078 hours/ns 35.698 steps/s 2023-02-14 13:50:14,199 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92400 9240 100.54 -24281 11020 -35300 -35300 0.7846 0.50608 -0.029925 34051 2023-02-14 13:50:16,212 INFO [main.py:643]
{rank 0/100} MD step = 92500 step time: 00:00:00.020226 Performance: 308.451 ns/day 0.078 hours/ns 35.700 steps/s 2023-02-14 13:50:16,822 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92500 9250 97.624 -24628 10700 -35328 -35328 0.78427 0.50655 -0.031316 34074 2023-02-14 13:50:18,831 INFO [main.py:643]
{rank 0/100} MD step = 92600 step time: 00:00:00.020118 Performance: 308.472 ns/day 0.078 hours/ns 35.703 steps/s 2023-02-14 13:50:19,436 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92600 9260 99.431 -24510 10898 -35408 -35408 0.78398 0.50704 -0.030907 34105 2023-02-14 13:50:21,509 INFO [main.py:643]
{rank 0/100} MD step = 92700 step time: 00:00:00.020476 Performance: 308.487 ns/day 0.078 hours/ns 35.705 steps/s 2023-02-14 13:50:22,091 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92700 9270 99.319 -24515 10885 -35400 -35400 0.7842 0.5086 -0.030935 34134 2023-02-14 13:50:24,120 INFO [main.py:643]
{rank 0/100} MD step = 92800 step time: 00:00:00.020331 Performance: 308.509 ns/day 0.078 hours/ns 35.707 steps/s 2023-02-14 13:50:24,766 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92800 9280 99.304 -24339 10884 -35223 -35223 0.78387 0.50824 -0.031326 34176 2023-02-14 13:50:26,778 INFO [main.py:643]
{rank 0/100} MD step = 92900 step time: 00:00:00.020425 Performance: 308.526 ns/day 0.078 hours/ns 35.709 steps/s 2023-02-14 13:50:27,400 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 92900 9290 99.414 -24222 10896 -35117 -35117 0.78534 0.50925 -0.031849 34224 2023-02-14 13:50:29,410 INFO [main.py:643]
{rank 0/100} MD step = 93000 step time: 00:00:00.020309 Performance: 308.546 ns/day 0.078 hours/ns 35.711 steps/s 2023-02-14 13:50:29,782 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93000 9300 100.83 -24159 11052 -35210 -35210 0.78623 0.50974 -0.030916 34246 2023-02-14 13:50:32,058 INFO [main.py:643]
{rank 0/100} MD step = 93100 step time: 00:00:00.020221 Performance: 308.564 ns/day 0.078 hours/ns 35.713 steps/s 2023-02-14 13:50:32,662 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93100 9310 98.76 -24332 10824 -35157 -35157 0.78755 0.5107 -0.031592 34287 2023-02-14 13:50:34,715 INFO [main.py:643]
{rank 0/100} MD step = 93200 step time: 00:00:00.020216 Performance: 308.581 ns/day 0.078 hours/ns 35.715 steps/s 2023-02-14 13:50:35,337 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93200 9320 99.996 -24275 10960 -35234 -35234 0.78862 0.51083 -0.03143 34308 2023-02-14 13:50:37,347 INFO [main.py:643]
{rank 0/100} MD step = 93300 step time: 00:00:00.020101 Performance: 308.601 ns/day 0.078 hours/ns 35.718 steps/s 2023-02-14 13:50:37,978 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93300 9330 99.56 -24393 10912 -35305 -35305 0.78985 0.51252 -0.030935 34363 2023-02-14 13:50:39,989 INFO [main.py:643]
{rank 0/100} MD step = 93400 step time: 00:00:00.020178 Performance: 308.620 ns/day 0.078 hours/ns 35.720 steps/s 2023-02-14 13:50:40,675 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93400 9340 100.98 -24337 11067 -35405 -35405 0.78952 0.51399 -0.029868 34397 2023-02-14 13:50:42,691 INFO [main.py:643]
{rank 0/100} MD step = 93500 step time: 00:00:00.020411 Performance: 308.631 ns/day 0.078 hours/ns 35.721 steps/s 2023-02-14 13:50:43,304 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93500 9350 100.74 -24212 11041 -35253 -35253 0.78978 0.51519 -0.031164 34432 2023-02-14 13:50:45,336 INFO [main.py:643]
{rank 0/100} MD step = 93600 step time: 00:00:00.020287 Performance: 308.649 ns/day 0.078 hours/ns 35.723 steps/s 2023-02-14 13:50:45,894 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93600 9360 98.388 -24601 10783 -35384 -35384 0.79 0.51557 -0.03124 34486 2023-02-14 13:50:48,290 INFO [main.py:643]
{rank 0/100} MD step = 93700 step time: 00:00:00.020156 Performance: 308.631 ns/day 0.078 hours/ns 35.721 steps/s 2023-02-14 13:50:48,857 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93700 9370 100.2 -24372 10982 -35354 -35354 0.79159 0.51725 -0.03164 34502 2023-02-14 13:50:50,943 INFO [main.py:643]
{rank 0/100} MD step = 93800 step time: 00:00:00.020374 Performance: 308.648 ns/day 0.078 hours/ns 35.723 steps/s 2023-02-14 13:50:51,563 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93800 9380 100.01 -24357 10961 -35318 -35318 0.79265 0.51729 -0.032307 34550 2023-02-14 13:50:53,605 INFO [main.py:643]
{rank 0/100} MD step = 93900 step time: 00:00:00.020237 Performance: 308.665 ns/day 0.078 hours/ns 35.725 steps/s 2023-02-14 13:50:54,111 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 93900 9390 100.39 -24200 11003 -35203 -35203 0.79246 0.51904 -0.031926 34585 2023-02-14 13:50:56,243 INFO [main.py:643]
{rank 0/100} MD step = 94000 step time: 00:00:00.020344 Performance: 308.683 ns/day 0.078 hours/ns 35.727 steps/s 2023-02-14 13:50:56,785 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94000 9400 100.82 -24419 11050 -35469 -35469 0.79204 0.51887 -0.03223 34613 2023-02-14 13:50:58,915 INFO [main.py:643]
{rank 0/100} MD step = 94100 step time: 00:00:00.020258 Performance: 308.698 ns/day 0.078 hours/ns 35.729 steps/s 2023-02-14 13:50:59,881 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94100 9410 100.2 -24237 10982 -35219 -35219 0.79159 0.51911 -0.032592 34667 2023-02-14 13:51:01,901 INFO [main.py:643]
{rank 0/100} MD step = 94200 step time: 00:00:00.020266 Performance: 308.676 ns/day 0.078 hours/ns 35.726 steps/s 2023-02-14 13:51:02,607 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94200 9420 100.17 -24233 10979 -35212 -35212 0.79265 0.51892 -0.031583 34709 2023-02-14 13:51:04,631 INFO [main.py:643]
{rank 0/100} MD step = 94300 step time: 00:00:00.020214 Performance: 308.685 ns/day 0.078 hours/ns 35.727 steps/s 2023-02-14 13:51:05,009 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94300 9430 99.524 -24188 10908 -35096 -35096 0.79166 0.51967 -0.030949 34769 2023-02-14 13:51:07,292 INFO [main.py:643]
{rank 0/100} MD step = 94400 step time: 00:00:00.027954 Performance: 308.701 ns/day 0.078 hours/ns 35.729 steps/s 2023-02-14 13:51:07,838 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94400 9440 98.241 -24458 10767 -35226 -35226 0.79201 0.5202 -0.029849 34796 2023-02-14 13:51:09,919 INFO [main.py:643]
{rank 0/100} MD step = 94500 step time: 00:00:00.020209 Performance: 308.721 ns/day 0.078 hours/ns 35.732 steps/s 2023-02-14 13:51:10,497 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94500 9450 100.01 -24222 10962 -35184 -35184 0.79175 0.52194 -0.029697 34856 2023-02-14 13:51:12,527 INFO [main.py:643]
{rank 0/100} MD step = 94600 step time: 00:00:00.020426 Performance: 308.743 ns/day 0.078 hours/ns 35.734 steps/s 2023-02-14 13:51:13,151 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94600 9460 100.47 -24182 11012 -35194 -35194 0.79362 0.52247 -0.030592 34873 2023-02-14 13:51:15,195 INFO [main.py:643]
{rank 0/100} MD step = 94700 step time: 00:00:00.020380 Performance: 308.758 ns/day 0.078 hours/ns 35.736 steps/s 2023-02-14 13:51:15,670 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94700 9470 100.32 -24156 10995 -35151 -35151 0.7937 0.52172 -0.030887 34896 2023-02-14 13:51:17,802 INFO [main.py:643]
{rank 0/100} MD step = 94800 step time: 00:00:00.020256 Performance: 308.780 ns/day 0.078 hours/ns 35.738 steps/s 2023-02-14 13:51:18,400 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94800 9480 100.48 -24289 11013 -35301 -35301 0.79444 0.52216 -0.031602 34918 2023-02-14 13:51:20,455 INFO [main.py:643]
{rank 0/100} MD step = 94900 step time: 00:00:00.020358 Performance: 308.797 ns/day 0.078 hours/ns 35.740 steps/s 2023-02-14 13:51:20,852 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 94900 9490 100.11 -24305 10972 -35278 -35278 0.79487 0.52239 -0.031983 34981 2023-02-14 13:51:23,125 INFO [main.py:643]
{rank 0/100} MD step = 95000 step time: 00:00:00.020353 Performance: 308.812 ns/day 0.078 hours/ns 35.742 steps/s 2023-02-14 13:51:23,703 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95000 9500 99.589 -24446 10915 -35362 -35362 0.79432 0.52243 -0.032011 35017 2023-02-14 13:51:25,731 INFO [main.py:643]
{rank 0/100} MD step = 95100 step time: 00:00:00.020221 Performance: 308.834 ns/day 0.078 hours/ns 35.745 steps/s 2023-02-14 13:51:26,354 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95100 9510 98.584 -24450 10805 -35255 -35255 0.79441 0.52231 -0.030897 35035 2023-02-14 13:51:28,368 INFO [main.py:643]
{rank 0/100} MD step = 95200 step time: 00:00:00.020474 Performance: 308.853 ns/day 0.078 hours/ns 35.747 steps/s 2023-02-14 13:51:28,913 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95200 9520 99.925 -24390 10952 -35342 -35342 0.79534 0.52161 -0.029506 35082 2023-02-14 13:51:31,082 INFO [main.py:643]
{rank 0/100} MD step = 95300 step time: 00:00:00.020270 Performance: 308.863 ns/day 0.078 hours/ns 35.748 steps/s 2023-02-14 13:51:31,533 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95300 9530 100.65 -24221 11031 -35252 -35252 0.79505 0.5233 -0.029716 35126 2023-02-14 13:51:33,798 INFO [main.py:643]
{rank 0/100} MD step = 95400 step time: 00:00:00.020186 Performance: 308.872 ns/day 0.078 hours/ns 35.749 steps/s 2023-02-14 13:51:34,333 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95400 9540 99.259 -24398 10879 -35277 -35277 0.79656 0.52287 -0.028773 35196 2023-02-14 13:51:36,505 INFO [main.py:643]
{rank 0/100} MD step = 95500 step time: 00:00:00.020436 Performance: 308.883 ns/day 0.078 hours/ns 35.750 steps/s 2023-02-14 13:51:37,028 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95500 9550 99.522 -24343 10908 -35251 -35251 0.79624 0.52311 -0.029245 35210 2023-02-14 13:51:39,144 INFO [main.py:643]
{rank 0/100} MD step = 95600 step time: 00:00:00.020162 Performance: 308.901 ns/day 0.078 hours/ns 35.752 steps/s 2023-02-14 13:51:39,778 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95600 9560 100.43 -24122 11008 -35130 -35130 0.79532 0.52399 -0.029525 35250 2023-02-14 13:51:41,798 INFO [main.py:643]
{rank 0/100} MD step = 95700 step time: 00:00:00.020248 Performance: 308.917 ns/day 0.078 hours/ns 35.754 steps/s 2023-02-14 13:51:42,410 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95700 9570 99.524 -24328 10908 -35236 -35236 0.79698 0.52504 -0.028916 35275 2023-02-14 13:51:44,448 INFO [main.py:643]
{rank 0/100} MD step = 95800 step time: 00:00:00.020341 Performance: 308.934 ns/day 0.078 hours/ns 35.756 steps/s 2023-02-14 13:51:44,977 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95800 9580 99.778 -24321 10936 -35257 -35257 0.79684 0.52586 -0.030173 35304 2023-02-14 13:51:47,056 INFO [main.py:643]
{rank 0/100} MD step = 95900 step time: 00:00:00.020196 Performance: 308.956 ns/day 0.078 hours/ns 35.759 steps/s 2023-02-14 13:51:47,516 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 95900 9590 100.13 -24191 10974 -35165 -35165 0.79717 0.52803 -0.029711 35320 2023-02-14 13:51:49,695 INFO [main.py:643]
{rank 0/100} MD step = 96000 step time: 00:00:00.020479 Performance: 308.974 ns/day 0.078 hours/ns 35.761 steps/s 2023-02-14 13:51:50,379 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96000 9600 99.875 -24440 10946 -35387 -35387 0.79791 0.52795 -0.030711 35384 2023-02-14 13:51:52,450 INFO [main.py:643]
{rank 0/100} MD step = 96100 step time: 00:00:00.020284 Performance: 308.979 ns/day 0.078 hours/ns 35.761 steps/s 2023-02-14 13:51:52,942 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96100 9610 99.758 -24201 10934 -35134 -35134 0.79928 0.52923 -0.029144 35433 2023-02-14 13:51:55,102 INFO [main.py:643]
{rank 0/100} MD step = 96200 step time: 00:00:00.020189 Performance: 308.995 ns/day 0.078 hours/ns 35.763 steps/s 2023-02-14 13:51:55,742 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96200 9620 100.41 -24378 11005 -35383 -35383 0.80027 0.53037 -0.028954 35447 2023-02-14 13:51:57,758 INFO [main.py:643]
{rank 0/100} MD step = 96300 step time: 00:00:00.020447 Performance: 309.011 ns/day 0.078 hours/ns 35.765 steps/s 2023-02-14 13:51:58,379 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96300 9630 101.57 -24076 11132 -35208 -35208 0.79966 0.53131 -0.029373 35514 2023-02-14 13:52:00,395 INFO [main.py:643]
{rank 0/100} MD step = 96400 step time: 00:00:00.020388 Performance: 309.030 ns/day 0.078 hours/ns 35.767 steps/s 2023-02-14 13:52:00,943 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96400 9640 99.834 -24377 10942 -35319 -35319 0.80037 0.5323 -0.030287 35538 2023-02-14 13:52:03,060 INFO [main.py:643]
{rank 0/100} MD step = 96500 step time: 00:00:00.020308 Performance: 309.045 ns/day 0.078 hours/ns 35.769 steps/s 2023-02-14 13:52:03,494 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96500 9650 100.08 -24339 10969 -35308 -35308 0.80029 0.53359 -0.030821 35575 2023-02-14 13:52:05,682 INFO [main.py:643]
{rank 0/100} MD step = 96600 step time: 00:00:00.020307 Performance: 309.065 ns/day 0.078 hours/ns 35.771 steps/s 2023-02-14 13:52:06,169 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96600 9660 100.4 -24448 11004 -35453 -35453 0.8021 0.53445 -0.031164 35603 2023-02-14 13:52:08,336 INFO [main.py:643]
{rank 0/100} MD step = 96700 step time: 00:00:00.020188 Performance: 309.081 ns/day 0.078 hours/ns 35.773 steps/s 2023-02-14 13:52:08,919 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96700 9670 99.838 -24424 10942 -35366 -35366 0.80228 0.535 -0.030411 35628 2023-02-14 13:52:10,980 INFO [main.py:643]
{rank 0/100} MD step = 96800 step time: 00:00:00.020279 Performance: 309.098 ns/day 0.078 hours/ns 35.775 steps/s 2023-02-14 13:52:11,698 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96800 9680 99.967 -24290 10957 -35247 -35247 0.80273 0.5354 -0.030821 35697 2023-02-14 13:52:13,750 INFO [main.py:643]
{rank 0/100} MD step = 96900 step time: 00:00:00.020261 Performance: 309.101 ns/day 0.078 hours/ns 35.776 steps/s 2023-02-14 13:52:14,316 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 96900 9690 99.918 -24561 10951 -35512 -35512 0.80523 0.53576 -0.031164 35714 2023-02-14 13:52:16,434 INFO [main.py:643]
{rank 0/100} MD step = 97000 step time: 00:00:00.020215 Performance: 309.114 ns/day 0.078 hours/ns 35.777 steps/s 2023-02-14 13:52:17,011 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97000 9700 98.324 -24461 10776 -35237 -35237 0.80601 0.53752 -0.032535 35766 2023-02-14 13:52:19,115 INFO [main.py:643]
{rank 0/100} MD step = 97100 step time: 00:00:00.020297 Performance: 309.127 ns/day 0.078 hours/ns 35.779 steps/s 2023-02-14 13:52:19,516 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97100 9710 100.74 -24121 11041 -35163 -35163 0.80692 0.53702 -0.031411 35790 2023-02-14 13:52:21,767 INFO [main.py:643]
{rank 0/100} MD step = 97200 step time: 00:00:00.020265 Performance: 309.143 ns/day 0.078 hours/ns 35.780 steps/s 2023-02-14 13:52:22,337 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97200 9720 98.199 -24433 10763 -35196 -35196 0.80835 0.53714 -0.031792 35839 2023-02-14 13:52:24,500 INFO [main.py:643]
{rank 0/100} MD step = 97300 step time: 00:00:00.020184 Performance: 309.150 ns/day 0.078 hours/ns 35.781 steps/s 2023-02-14 13:52:25,139 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97300 9730 98.652 -24639 10812 -35451 -35451 0.80846 0.53696 -0.031621 35857 2023-02-14 13:52:27,153 INFO [main.py:643]
{rank 0/100} MD step = 97400 step time: 00:00:00.020243 Performance: 309.166 ns/day 0.078 hours/ns 35.783 steps/s 2023-02-14 13:52:28,934 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97400 9740 98.764 -24361 10825 -35186 -35186 0.80989 0.53733 -0.030592 35893 2023-02-14 13:52:30,995 INFO [main.py:643]
{rank 0/100} MD step = 97500 step time: 00:00:00.020380 Performance: 309.047 ns/day 0.078 hours/ns 35.769 steps/s 2023-02-14 13:52:31,683 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97500 9750 99.106 -24344 10862 -35207 -35207 0.80992 0.53723 -0.03004 35953 2023-02-14 13:52:33,712 INFO [main.py:643]
{rank 0/100} MD step = 97600 step time: 00:00:00.020271 Performance: 309.056 ns/day 0.078 hours/ns 35.770 steps/s 2023-02-14 13:52:34,360 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97600 9760 99.381 -24403 10892 -35295 -35295 0.80965 0.53816 -0.029897 35977 2023-02-14 13:52:36,374 INFO [main.py:643]
{rank 0/100} MD step = 97700 step time: 00:00:00.020254 Performance: 309.071 ns/day 0.078 hours/ns 35.772 steps/s 2023-02-14 13:52:38,196 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97700 9770 99.629 -24487 10919 -35406 -35406 0.80942 0.53859 -0.029335 35993 2023-02-14 13:52:40,231 INFO [main.py:643]
{rank 0/100} MD step = 97800 step time: 00:00:00.020214 Performance: 308.951 ns/day 0.078 hours/ns 35.758 steps/s 2023-02-14 13:52:40,772 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97800 9780 100.5 -24203 11015 -35218 -35218 0.81033 0.53888 -0.027621 36049 2023-02-14 13:52:42,934 INFO [main.py:643]
{rank 0/100} MD step = 97900 step time: 00:00:00.021850 Performance: 308.962 ns/day 0.078 hours/ns 35.759 steps/s 2023-02-14 13:52:43,512 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 97900 9790 99.628 -24323 10919 -35243 -35243 0.81113 0.53934 -0.027506 36088 2023-02-14 13:52:45,578 INFO [main.py:643]
{rank 0/100} MD step = 98000 step time: 00:00:00.020233 Performance: 308.979 ns/day 0.078 hours/ns 35.761 steps/s 2023-02-14 13:52:46,088 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98000 9800 100.04 -24105 10964 -35069 -35069 0.81051 0.53912 -0.028002 36106 2023-02-14 13:52:48,262 INFO [main.py:643]
{rank 0/100} MD step = 98100 step time: 00:00:00.020303 Performance: 308.992 ns/day 0.078 hours/ns 35.763 steps/s 2023-02-14 13:52:48,626 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98100 9810 101.1 -24207 11080 -35288 -35288 0.80968 0.53816 -0.02883 36133 2023-02-14 13:52:50,861 INFO [main.py:643]
{rank 0/100} MD step = 98200 step time: 00:00:00.020197 Performance: 309.014 ns/day 0.078 hours/ns 35.765 steps/s 2023-02-14 13:52:51,338 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98200 9820 101.14 -24148 11085 -35233 -35233 0.80941 0.53856 -0.029025 36160 2023-02-14 13:52:53,530 INFO [main.py:643]
{rank 0/100} MD step = 98300 step time: 00:00:00.020391 Performance: 309.028 ns/day 0.078 hours/ns 35.767 steps/s 2023-02-14 13:52:54,035 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98300 9830 100.4 -24149 11004 -35153 -35153 0.81069 0.53858 -0.029049 36204 2023-02-14 13:52:56,154 INFO [main.py:643]
{rank 0/100} MD step = 98400 step time: 00:00:00.020460 Performance: 309.048 ns/day 0.078 hours/ns 35.769 steps/s 2023-02-14 13:52:57,801 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98400 9840 100.12 -24310 10974 -35284 -35284 0.81168 0.53919 -0.028802 36218 2023-02-14 13:52:59,814 INFO [main.py:643]
{rank 0/100} MD step = 98500 step time: 00:00:00.020288 Performance: 308.950 ns/day 0.078 hours/ns 35.758 steps/s 2023-02-14 13:53:00,373 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98500 9850 99.856 -24473 10944 -35418 -35418 0.81197 0.54029 -0.028459 36258 2023-02-14 13:53:02,630 INFO [main.py:643]
{rank 0/100} MD step = 98600 step time: 00:00:00.020251 Performance: 308.948 ns/day 0.078 hours/ns 35.758 steps/s 2023-02-14 13:53:04,103 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98600 9860 99.945 -24149 10954 -35103 -35103 0.81296 0.54113 -0.028344 36319 2023-02-14 13:53:06,184 INFO [main.py:643]
{rank 0/100} MD step = 98700 step time: 00:00:00.020255 Performance: 308.864 ns/day 0.078 hours/ns 35.748 steps/s 2023-02-14 13:53:06,774 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98700 9870 100.52 -24341 11017 -35358 -35358 0.81388 0.54178 -0.029373 36322 2023-02-14 13:53:08,835 INFO [main.py:643]
{rank 0/100} MD step = 98800 step time: 00:00:00.020323 Performance: 308.880 ns/day 0.078 hours/ns 35.750 steps/s 2023-02-14 13:53:09,471 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98800 9880 100.56 -24368 11021 -35389 -35389 0.81448 0.54176 -0.030706 36346 2023-02-14 13:53:11,484 INFO [main.py:643]
{rank 0/100} MD step = 98900 step time: 00:00:00.020295 Performance: 308.896 ns/day 0.078 hours/ns 35.752 steps/s 2023-02-14 13:53:12,190 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 98900 9890 99.437 -24463 10898 -35361 -35361 0.81576 0.54133 -0.030383 36396 2023-02-14 13:53:14,221 INFO [main.py:643]
{rank 0/100} MD step = 99000 step time: 00:00:00.020212 Performance: 308.903 ns/day 0.078 hours/ns 35.753 steps/s 2023-02-14 13:53:14,727 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99000 9900 99.393 -24474 10894 -35368 -35368 0.81574 0.54155 -0.029792 36446 2023-02-14 13:53:16,833 INFO [main.py:643]
{rank 0/100} MD step = 99100 step time: 00:00:00.020361 Performance: 308.924 ns/day 0.078 hours/ns 35.755 steps/s 2023-02-14 13:53:17,244 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99100 9910 98.893 -24398 10839 -35237 -35237 0.81696 0.54228 -0.030659 36487 2023-02-14 13:53:19,521 INFO [main.py:643]
{rank 0/100} MD step = 99200 step time: 00:00:00.020395 Performance: 308.936 ns/day 0.078 hours/ns 35.756 steps/s 2023-02-14 13:53:20,159 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99200 9920 100.75 -24218 11043 -35260 -35260 0.81669 0.54376 -0.029811 36524 2023-02-14 13:53:22,200 INFO [main.py:643]
{rank 0/100} MD step = 99300 step time: 00:00:00.020208 Performance: 308.949 ns/day 0.078 hours/ns 35.758 steps/s 2023-02-14 13:53:22,773 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99300 9930 100.08 -24448 10969 -35418 -35418 0.81833 0.54479 -0.030249 36535 2023-02-14 13:53:24,916 INFO [main.py:643]
{rank 0/100} MD step = 99400 step time: 00:00:00.020402 Performance: 308.958 ns/day 0.078 hours/ns 35.759 steps/s 2023-02-14 13:53:25,581 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99400 9940 100.66 -24446 11033 -35478 -35478 0.81968 0.54554 -0.030297 36565 2023-02-14 13:53:27,612 INFO [main.py:643]
{rank 0/100} MD step = 99500 step time: 00:00:00.020137 Performance: 308.969 ns/day 0.078 hours/ns 35.760 steps/s 2023-02-14 13:53:28,389 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99500 9950 100.05 -24385 10966 -35351 -35351 0.81993 0.54662 -0.029011 36618 2023-02-14 13:53:30,408 INFO [main.py:643]
{rank 0/100} MD step = 99600 step time: 00:00:00.020181 Performance: 308.969 ns/day 0.078 hours/ns 35.760 steps/s 2023-02-14 13:53:31,118 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99600 9960 100.81 -24180 11049 -35228 -35228 0.82146 0.54624 -0.027316 36657 2023-02-14 13:53:33,145 INFO [main.py:643]
{rank 0/100} MD step = 99700 step time: 00:00:00.020311 Performance: 308.976 ns/day 0.078 hours/ns 35.761 steps/s 2023-02-14 13:53:33,551 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99700 9970 99.376 -24458 10892 -35349 -35349 0.8198 0.54722 -0.028154 36658 2023-02-14 13:53:35,806 INFO [main.py:643]
{rank 0/100} MD step = 99800 step time: 00:00:00.020303 Performance: 308.991 ns/day 0.078 hours/ns 35.763 steps/s 2023-02-14 13:53:36,266 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99800 9980 99.733 -24518 10931 -35449 -35449 0.82144 0.54605 -0.027544 36710 2023-02-14 13:53:38,431 INFO [main.py:643]
{rank 0/100} MD step = 99900 step time: 00:00:00.020293 Performance: 309.010 ns/day 0.078 hours/ns 35.765 steps/s 2023-02-14 13:53:39,057 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 99900 9990 101.01 -24224 11071 -35295 -35295 0.8223 0.54685 -0.026363 36742 2023-02-14 13:53:41,066 INFO [main.py:643]
{rank 0/100} MD step = 100000 step time: 00:00:00.020308 Performance: 309.027 ns/day 0.078 hours/ns 35.767 steps/s 2023-02-14 13:53:41,699 INFO [file_io.py:714] {rank 0/100} step time temp tot E kin E pot E field E Px Py Pz ΔH 100000 10000 100.02 -24287 10962 -35249 -35249 0.82294 0.54658 -0.026573 36763 2023-02-14 13:53:41,699 INFO [main.py:1143]
{rank 0/100} Elapsed time: 00:46:38.673935 Setup time: 00:00:02.144929 MD loop time: 00:46:36.529006