LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -13440 0 -13288.468 2436.467 66430.096 1000 293.65111 -13271.393 0 -13119.602 606.03457 67381.822 Loop time of 18.7664 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.287 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.53 | 18.53 | 18.53 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049588 | 0.049588 | 0.049588 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1673 | 0.1673 | 0.1673 | 0.0 | 0.89 Other | | 0.01985 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 293.65111 -13271.393 0 -13119.602 606.03457 67381.822 2000 284.38268 -13281.967 0 -13134.967 245.31258 67350.609 Loop time of 15.9143 on 1 procs for 1000 steps with 4000 atoms Performance: 5.429 ns/day, 4.421 hours/ns, 62.837 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.693 | 15.693 | 15.693 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049548 | 0.049548 | 0.049548 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.96 Other | | 0.01857 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409354 ave 409354 max 409354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409354 Ave neighs/atom = 102.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 284.38268 -13281.967 0 -13134.967 245.31258 67350.609 3000 304.81537 -13281.1 0 -13123.538 335.15325 67355.266 Loop time of 16.1988 on 1 procs for 1000 steps with 4000 atoms Performance: 5.334 ns/day, 4.500 hours/ns, 61.733 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.088 | 17.088 | 17.088 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066802 | 0.066802 | 0.066802 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.93 Other | | 0.03436 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412341 ave 412341 max 412341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412341 Ave neighs/atom = 103.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 282.10793 -13291.642 0 -13145.817 531.36338 67268.596 4000 271.52345 -13294.974 0 -13154.62 -21.255384 67301.01 Loop time of 17.3704 on 1 procs for 1000 steps with 4000 atoms Performance: 4.974 ns/day, 4.825 hours/ns, 57.569 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.103 | 17.103 | 17.103 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075041 | 0.075041 | 0.075041 | 0.0 | 0.43 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1753 | 0.1753 | 0.1753 | 0.0 | 1.01 Other | | 0.01751 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412300 ave 412300 max 412300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412300 Ave neighs/atom = 103.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 271.52345 -13294.974 0 -13154.62 -21.255384 67301.01 5000 274.55875 -13289.597 0 -13147.675 -358.26326 67354.449 Loop time of 19.1003 on 1 procs for 1000 steps with 4000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.355 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.885 | 18.885 | 18.885 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035116 | 0.035116 | 0.035116 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.79 Other | | 0.03004 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412222 ave 412222 max 412222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412222 Ave neighs/atom = 103.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 277.024662284293, Press = 123.096256171546 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 274.55875 -13289.597 0 -13147.675 -358.26326 67354.449 6000 270.4421 -13293.434 0 -13153.639 -497.68918 67348.797 Loop time of 17.9402 on 1 procs for 1000 steps with 4000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.741 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.738 | 17.738 | 17.738 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034184 | 0.034184 | 0.034184 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.84 Other | | 0.01767 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410582 ave 410582 max 410582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410582 Ave neighs/atom = 102.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.996615830112, Press = -4.46948664694259 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 270.4421 -13293.434 0 -13153.639 -497.68918 67348.797 7000 275.60469 -13291.932 0 -13149.469 -696.56853 67384.402 Loop time of 18.6664 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.572 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.346 | 18.346 | 18.346 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053236 | 0.053236 | 0.053236 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24568 | 0.24568 | 0.24568 | 0.0 | 1.32 Other | | 0.02166 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411038 ave 411038 max 411038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411038 Ave neighs/atom = 102.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366895543976, Press = -9.85184009086243 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 275.60469 -13291.932 0 -13149.469 -696.56853 67384.402 8000 262.52961 -13292.167 0 -13156.463 -784.32951 67380.138 Loop time of 18.524 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.984 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.186 | 18.186 | 18.186 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091396 | 0.091396 | 0.091396 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20518 | 0.20518 | 0.20518 | 0.0 | 1.11 Other | | 0.0417 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409892 ave 409892 max 409892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409892 Ave neighs/atom = 102.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.718213528835, Press = -7.41690917432894 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 254.37194 -13303.67 0 -13172.183 -257.13312 67272.249 9000 249.08851 -13305.567 0 -13176.81 8.9710262 67227.512 Loop time of 17.0428 on 1 procs for 1000 steps with 4000 atoms Performance: 5.070 ns/day, 4.734 hours/ns, 58.676 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.73 | 16.73 | 16.73 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08977 | 0.08977 | 0.08977 | 0.0 | 0.53 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17662 | 0.17662 | 0.17662 | 0.0 | 1.04 Other | | 0.04651 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412405 ave 412405 max 412405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412405 Ave neighs/atom = 103.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.807966762805, Press = -6.77123570706312 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 249.08851 -13305.567 0 -13176.81 8.9710262 67227.512 10000 254.58689 -13302.814 0 -13171.215 489.5919 67200.116 Loop time of 18.7385 on 1 procs for 1000 steps with 4000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.366 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.47 | 18.47 | 18.47 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066607 | 0.066607 | 0.066607 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18362 | 0.18362 | 0.18362 | 0.0 | 0.98 Other | | 0.01814 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413129 ave 413129 max 413129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413129 Ave neighs/atom = 103.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.607690073832, Press = -0.954309197244977 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 254.58689 -13302.814 0 -13171.215 489.5919 67200.116 11000 254.34242 -13301.012 0 -13169.54 -855.59185 67329.827 Loop time of 16.4707 on 1 procs for 1000 steps with 4000 atoms Performance: 5.246 ns/day, 4.575 hours/ns, 60.714 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.189 | 16.189 | 16.189 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082734 | 0.082734 | 0.082734 | 0.0 | 0.50 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17276 | 0.17276 | 0.17276 | 0.0 | 1.05 Other | | 0.02645 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413673 ave 413673 max 413673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413673 Ave neighs/atom = 103.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.589240688348, Press = 1.74723728623703 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 254.34242 -13301.012 0 -13169.54 -855.59185 67329.827 12000 251.82553 -13303.795 0 -13173.623 -1108.6645 67337.726 Loop time of 15.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 5.558 ns/day, 4.318 hours/ns, 64.330 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.332 | 15.332 | 15.332 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033796 | 0.033796 | 0.033796 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16185 | 0.16185 | 0.16185 | 0.0 | 1.04 Other | | 0.01742 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412115 ave 412115 max 412115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412115 Ave neighs/atom = 103.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887167518589, Press = -5.10754672423293 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 251.82553 -13303.795 0 -13173.623 -1108.6645 67337.726 13000 260.56937 -13301.398 0 -13166.707 -207.47601 67279.71 Loop time of 15.9666 on 1 procs for 1000 steps with 4000 atoms Performance: 5.411 ns/day, 4.435 hours/ns, 62.631 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.751 | 15.751 | 15.751 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05115 | 0.05115 | 0.05115 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14122 | 0.14122 | 0.14122 | 0.0 | 0.88 Other | | 0.0233 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412875 ave 412875 max 412875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412875 Ave neighs/atom = 103.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.035411060785, Press = -5.13848854649745 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 260.56937 -13301.398 0 -13166.707 -207.47601 67279.71 14000 251.3578 -13304.472 0 -13174.542 622.4061 67179.047 Loop time of 15.5633 on 1 procs for 1000 steps with 4000 atoms Performance: 5.552 ns/day, 4.323 hours/ns, 64.254 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.333 | 15.333 | 15.333 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033607 | 0.033607 | 0.033607 | 0.0 | 0.22 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.17961 | 0.17961 | 0.17961 | 0.0 | 1.15 Other | | 0.01733 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412576 ave 412576 max 412576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412576 Ave neighs/atom = 103.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.137276273647, Press = -3.39443069721485 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 251.3578 -13304.472 0 -13174.542 622.4061 67179.047 15000 250.38292 -13304.538 0 -13175.112 410.89972 67199.841 Loop time of 15.352 on 1 procs for 1000 steps with 4000 atoms Performance: 5.628 ns/day, 4.264 hours/ns, 65.138 timesteps/s 78.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.105 | 15.105 | 15.105 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035562 | 0.035562 | 0.035562 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19119 | 0.19119 | 0.19119 | 0.0 | 1.25 Other | | 0.02028 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 414255 ave 414255 max 414255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414255 Ave neighs/atom = 103.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.183700943099, Press = -1.64891892622324 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 250.38292 -13304.538 0 -13175.112 410.89972 67199.841 16000 251.40698 -13302.364 0 -13172.409 -303.59037 67274.428 Loop time of 14.7929 on 1 procs for 1000 steps with 4000 atoms Performance: 5.841 ns/day, 4.109 hours/ns, 67.600 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.583 | 14.583 | 14.583 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034782 | 0.034782 | 0.034782 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14032 | 0.14032 | 0.14032 | 0.0 | 0.95 Other | | 0.03434 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413873 ave 413873 max 413873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413873 Ave neighs/atom = 103.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028741398979, Press = -1.4044603823784 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 251.40698 -13302.364 0 -13172.409 -303.59037 67274.428 17000 250.5408 -13305.264 0 -13175.757 -158.39256 67239.389 Loop time of 14.7697 on 1 procs for 1000 steps with 4000 atoms Performance: 5.850 ns/day, 4.103 hours/ns, 67.706 timesteps/s 79.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.569 | 14.569 | 14.569 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033112 | 0.033112 | 0.033112 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 1.01 Other | | 0.01753 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413090 ave 413090 max 413090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413090 Ave neighs/atom = 103.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.021042332358, Press = -4.40038152282024 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 250.5408 -13305.264 0 -13175.757 -158.39256 67239.389 18000 255.79084 -13302.838 0 -13170.617 895.68362 67163.807 Loop time of 15.6332 on 1 procs for 1000 steps with 4000 atoms Performance: 5.527 ns/day, 4.343 hours/ns, 63.967 timesteps/s 75.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.344 | 15.344 | 15.344 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041595 | 0.041595 | 0.041595 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19945 | 0.19945 | 0.19945 | 0.0 | 1.28 Other | | 0.04783 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413428 ave 413428 max 413428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413428 Ave neighs/atom = 103.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908948776532, Press = -2.15387069653248 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 255.79084 -13302.838 0 -13170.617 895.68362 67163.807 19000 258.32042 -13305.747 0 -13172.218 593.31688 67179.399 Loop time of 14.4111 on 1 procs for 1000 steps with 4000 atoms Performance: 5.995 ns/day, 4.003 hours/ns, 69.391 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.155 | 14.155 | 14.155 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03371 | 0.03371 | 0.03371 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18406 | 0.18406 | 0.18406 | 0.0 | 1.28 Other | | 0.03812 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413702 ave 413702 max 413702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413702 Ave neighs/atom = 103.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92615139659, Press = 0.0386517208433212 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 258.32042 -13305.747 0 -13172.218 593.31688 67179.399 20000 256.74538 -13303.482 0 -13170.767 -424.06946 67281.615 Loop time of 14.9739 on 1 procs for 1000 steps with 4000 atoms Performance: 5.770 ns/day, 4.159 hours/ns, 66.783 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.72 | 14.72 | 14.72 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057945 | 0.057945 | 0.057945 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17852 | 0.17852 | 0.17852 | 0.0 | 1.19 Other | | 0.01745 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413931 ave 413931 max 413931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413931 Ave neighs/atom = 103.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918006381225, Press = -0.749913793191001 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 256.74538 -13303.482 0 -13170.767 -424.06946 67281.615 21000 253.36657 -13305.809 0 -13174.841 -344.38567 67260.326 Loop time of 15.3329 on 1 procs for 1000 steps with 4000 atoms Performance: 5.635 ns/day, 4.259 hours/ns, 65.219 timesteps/s 82.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.121 | 15.121 | 15.121 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036431 | 0.036431 | 0.036431 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15661 | 0.15661 | 0.15661 | 0.0 | 1.02 Other | | 0.01848 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412333 ave 412333 max 412333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412333 Ave neighs/atom = 103.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.98227319487, Press = -1.96585360401151 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 253.36657 -13305.809 0 -13174.841 -344.38567 67260.326 22000 253.4047 -13301.381 0 -13170.393 224.93128 67232.028 Loop time of 14.5305 on 1 procs for 1000 steps with 4000 atoms Performance: 5.946 ns/day, 4.036 hours/ns, 68.821 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.317 | 14.317 | 14.317 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048795 | 0.048795 | 0.048795 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14776 | 0.14776 | 0.14776 | 0.0 | 1.02 Other | | 0.0173 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413041 ave 413041 max 413041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413041 Ave neighs/atom = 103.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.034438856726, Press = -1.75681825086968 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 253.4047 -13301.381 0 -13170.393 224.93128 67232.028 23000 248.72882 -13303.767 0 -13175.197 486.25518 67195.082 Loop time of 13.7591 on 1 procs for 1000 steps with 4000 atoms Performance: 6.279 ns/day, 3.822 hours/ns, 72.679 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.587 | 13.587 | 13.587 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038382 | 0.038382 | 0.038382 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11651 | 0.11651 | 0.11651 | 0.0 | 0.85 Other | | 0.01735 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412811 ave 412811 max 412811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412811 Ave neighs/atom = 103.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.087935053449, Press = -0.433710607004585 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 248.72882 -13303.767 0 -13175.197 486.25518 67195.082 24000 256.74832 -13302.404 0 -13169.688 -783.57662 67319.899 Loop time of 12.5345 on 1 procs for 1000 steps with 4000 atoms Performance: 6.893 ns/day, 3.482 hours/ns, 79.780 timesteps/s 94.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.34 | 12.34 | 12.34 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047107 | 0.047107 | 0.047107 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12761 | 0.12761 | 0.12761 | 0.0 | 1.02 Other | | 0.01981 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413941 ave 413941 max 413941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413941 Ave neighs/atom = 103.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.076401212961, Press = 1.09958548071232 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 256.74832 -13302.404 0 -13169.688 -783.57662 67319.899 25000 253.94418 -13305.725 0 -13174.459 -1113.6833 67337.024 Loop time of 15.4059 on 1 procs for 1000 steps with 4000 atoms Performance: 5.608 ns/day, 4.279 hours/ns, 64.910 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.169 | 15.169 | 15.169 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041493 | 0.041493 | 0.041493 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17801 | 0.17801 | 0.17801 | 0.0 | 1.16 Other | | 0.01781 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412155 ave 412155 max 412155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412155 Ave neighs/atom = 103.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.088648438417, Press = -1.70642170674602 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 253.94418 -13305.725 0 -13174.459 -1113.6833 67337.024 26000 258.20744 -13304.619 0 -13171.149 236.70806 67215.837 Loop time of 16.8772 on 1 procs for 1000 steps with 4000 atoms Performance: 5.119 ns/day, 4.688 hours/ns, 59.251 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.634 | 16.634 | 16.634 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033527 | 0.033527 | 0.033527 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18046 | 0.18046 | 0.18046 | 0.0 | 1.07 Other | | 0.0288 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412799 ave 412799 max 412799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412799 Ave neighs/atom = 103.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066759656753, Press = -2.12190854070494 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 258.20744 -13304.619 0 -13171.149 236.70806 67215.837 27000 254.95369 -13305.811 0 -13174.022 457.27468 67193.239 Loop time of 15.459 on 1 procs for 1000 steps with 4000 atoms Performance: 5.589 ns/day, 4.294 hours/ns, 64.687 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.247 | 15.247 | 15.247 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032125 | 0.032125 | 0.032125 | 0.0 | 0.21 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16266 | 0.16266 | 0.16266 | 0.0 | 1.05 Other | | 0.0175 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413349 ave 413349 max 413349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413349 Ave neighs/atom = 103.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.102053515908, Press = -0.887436492500896 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 254.95369 -13305.811 0 -13174.022 457.27468 67193.239 28000 254.67421 -13299.439 0 -13167.795 -143.79326 67275.415 Loop time of 13.9066 on 1 procs for 1000 steps with 4000 atoms Performance: 6.213 ns/day, 3.863 hours/ns, 71.909 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.675 | 13.675 | 13.675 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036588 | 0.036588 | 0.036588 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17739 | 0.17739 | 0.17739 | 0.0 | 1.28 Other | | 0.01731 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413860 ave 413860 max 413860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413860 Ave neighs/atom = 103.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145528961772, Press = -0.545384862721144 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 254.67421 -13299.439 0 -13167.795 -143.79326 67275.415 29000 249.01727 -13303.333 0 -13174.613 -1717.5791 67395.069 Loop time of 16.3094 on 1 procs for 1000 steps with 4000 atoms Performance: 5.298 ns/day, 4.530 hours/ns, 61.314 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.105 | 16.105 | 16.105 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053274 | 0.053274 | 0.053274 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.81 Other | | 0.01772 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412276 ave 412276 max 412276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412276 Ave neighs/atom = 103.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.189479404405, Press = -1.52431876395539 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 249.01727 -13303.333 0 -13174.613 -1717.5791 67395.069 30000 251.76167 -13302.012 0 -13171.873 -80.761723 67265.877 Loop time of 15.5944 on 1 procs for 1000 steps with 4000 atoms Performance: 5.540 ns/day, 4.332 hours/ns, 64.126 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.368 | 15.368 | 15.368 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07708 | 0.07708 | 0.07708 | 0.0 | 0.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13162 | 0.13162 | 0.13162 | 0.0 | 0.84 Other | | 0.01752 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411806 ave 411806 max 411806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411806 Ave neighs/atom = 102.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.229457336128, Press = -2.54835311669251 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 9 -13279.103 0 -13125.883 -552.63644 67440.691 31000 287.80413 -13280.368 0 -13131.599 -377.94859 67407.176 Loop time of 15.9751 on 1 procs for 1000 steps with 4000 atoms Performance: 5.408 ns/day, 4.438 hours/ns, 62.597 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.741 | 15.741 | 15.741 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043766 | 0.043766 | 0.043766 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.98 Other | | 0.03479 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408832 ave 408832 max 408832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408832 Ave neighs/atom = 102.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.047533262079, Press = 0.450762084135491 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 287.80413 -13280.368 0 -13131.599 -377.94859 67407.176 32000 291.30884 -13279.198 0 -13128.617 -98.65329 67392.709 Loop time of 14.6458 on 1 procs for 1000 steps with 4000 atoms Performance: 5.899 ns/day, 4.068 hours/ns, 68.279 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.389 | 14.389 | 14.389 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038261 | 0.038261 | 0.038261 | 0.0 | 0.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19967 | 0.19967 | 0.19967 | 0.0 | 1.36 Other | | 0.01915 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410092 ave 410092 max 410092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410092 Ave neighs/atom = 102.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.047978582919, Press = 0.853610854049814 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 291.30884 -13279.198 0 -13128.617 -98.65329 67392.709 33000 282.30743 -13278.737 0 -13132.809 959.6396 67295.55 Loop time of 11.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 7.267 ns/day, 3.303 hours/ns, 84.104 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.713 | 11.713 | 11.713 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033232 | 0.033232 | 0.033232 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12538 | 0.12538 | 0.12538 | 0.0 | 1.05 Other | | 0.01808 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409836 ave 409836 max 409836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409836 Ave neighs/atom = 102.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.001459711557, Press = 0.87270110082883 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 282.30743 -13278.737 0 -13132.809 959.6396 67295.55 34000 295.30916 -13279.376 0 -13126.727 1096.2857 67290.828 Loop time of 10.8736 on 1 procs for 1000 steps with 4000 atoms Performance: 7.946 ns/day, 3.020 hours/ns, 91.966 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.713 | 10.713 | 10.713 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 0.28 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.11342 | 0.11342 | 0.11342 | 0.0 | 1.04 Other | | 0.01688 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411494 ave 411494 max 411494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411494 Ave neighs/atom = 102.874 Neighbor list builds = 0 Dangerous builds = 0 67384.3486851081 ALL DONE Total wall time: 0:08:50