LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.87696 2.87696 2.87696 Created orthogonal box = (0 0 0) to (28.7696 28.7696 28.7696) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.58871 ghost atom cutoff = 9.58871 binsize = 4.79435, bins = 7 7 7 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) = 4.979 | 4.979 | 4.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -7676.2809 0 -7600.5335 3397.6781 23812.216 1000 277.93289 -7597.2689 0 -7525.4536 -2022.6911 24057.564 Loop time of 157.366 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.713 hours/ns, 6.355 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.73 | 155.73 | 155.73 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40027 | 0.40027 | 0.40027 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.0144 | 1.0144 | 1.0144 | 0.0 | 0.64 Other | | 0.2217 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 442008 ave 442008 max 442008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442008 Ave neighs/atom = 221.004 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 277.93289 -7597.2689 0 -7525.4536 -2022.6911 24057.564 2000 297.31583 -7598.649 0 -7521.8252 1558.6608 24008.521 Loop time of 146.28 on 1 procs for 1000 steps with 2000 atoms Performance: 0.591 ns/day, 40.633 hours/ns, 6.836 timesteps/s 54.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.9 | 144.9 | 144.9 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45307 | 0.45307 | 0.45307 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.67584 | 0.67584 | 0.67584 | 0.0 | 0.46 Other | | 0.2537 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421395 ave 421395 max 421395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421395 Ave neighs/atom = 210.697 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 297.31583 -7598.649 0 -7521.8252 1558.6608 24008.521 3000 280.33692 -7599.1894 0 -7526.7528 -665.71174 24034.944 Loop time of 155.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.146 hours/ns, 6.438 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.59 | 152.59 | 152.59 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8121 | 0.8121 | 0.8121 | 0.0 | 0.52 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.8591 | 1.8591 | 1.8591 | 0.0 | 1.20 Other | | 0.06719 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424535 ave 424535 max 424535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424535 Ave neighs/atom = 212.268 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 280.33692 -7599.1894 0 -7526.7528 -665.71174 24034.944 4000 296.39334 -7598.2448 0 -7521.6594 1134.1976 24016.801 Loop time of 150.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.819 hours/ns, 6.642 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.5 | 148.5 | 148.5 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59614 | 0.59614 | 0.59614 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1482 | 1.1482 | 1.1482 | 0.0 | 0.76 Other | | 0.307 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423072 ave 423072 max 423072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423072 Ave neighs/atom = 211.536 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 296.39334 -7598.2448 0 -7521.6594 1134.1976 24016.801 5000 291.63949 -7601.2141 0 -7525.8571 -1821.0861 24044.711 Loop time of 155.54 on 1 procs for 1000 steps with 2000 atoms Performance: 0.555 ns/day, 43.206 hours/ns, 6.429 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.59 | 153.59 | 153.59 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50596 | 0.50596 | 0.50596 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.1037 | 1.1037 | 1.1037 | 0.0 | 0.71 Other | | 0.3434 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423870 ave 423870 max 423870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423870 Ave neighs/atom = 211.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.061262732662, Press = -690.607676050263 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 291.63949 -7601.2141 0 -7525.8571 -1821.0861 24044.711 6000 288.06222 -7599.4654 0 -7525.0327 -57.464726 24026.938 Loop time of 185.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.467 ns/day, 51.435 hours/ns, 5.401 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.17 | 183.17 | 183.17 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55094 | 0.55094 | 0.55094 | 0.0 | 0.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.95748 | 0.95748 | 0.95748 | 0.0 | 0.52 Other | | 0.4871 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423632 ave 423632 max 423632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423632 Ave neighs/atom = 211.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.015587897598, Press = 81.6891797743351 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 288.06222 -7599.4654 0 -7525.0327 -57.464726 24026.938 7000 300.20518 -7599.4336 0 -7521.8632 552.90106 24019.497 Loop time of 190.354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.454 ns/day, 52.876 hours/ns, 5.253 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.61 | 187.61 | 187.61 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57591 | 0.57591 | 0.57591 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.0793 | 2.0793 | 2.0793 | 0.0 | 1.09 Other | | 0.08642 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423439 ave 423439 max 423439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423439 Ave neighs/atom = 211.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.982031113109, Press = -18.8183428801399 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 300.20518 -7599.4336 0 -7521.8632 552.90106 24019.497 8000 292.6656 -7600.3773 0 -7524.7552 -370.77242 24029.317 Loop time of 182.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.473 ns/day, 50.760 hours/ns, 5.472 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.62 | 180.62 | 180.62 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73901 | 0.73901 | 0.73901 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.1384 | 1.1384 | 1.1384 | 0.0 | 0.62 Other | | 0.2413 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424205 ave 424205 max 424205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424205 Ave neighs/atom = 212.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005479970702, Press = 4.79379851680506 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 292.6656 -7600.3773 0 -7524.7552 -370.77242 24029.317 9000 306.0517 -7598.0762 0 -7518.9951 619.46133 24023.194 Loop time of 191.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.451 ns/day, 53.228 hours/ns, 5.219 timesteps/s 41.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.78 | 189.78 | 189.78 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26542 | 0.26542 | 0.26542 | 0.0 | 0.14 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.0249 | 1.0249 | 1.0249 | 0.0 | 0.53 Other | | 0.5506 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423071 ave 423071 max 423071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423071 Ave neighs/atom = 211.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.603518611442, Press = -2.8766267456761 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 306.0517 -7598.0762 0 -7518.9951 619.46133 24023.194 10000 298.32875 -7599.8394 0 -7522.7539 -1624.4441 24046.441 Loop time of 185.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.465 ns/day, 51.617 hours/ns, 5.382 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.55 | 182.55 | 182.55 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0024 | 1.0024 | 1.0024 | 0.0 | 0.54 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9708 | 1.9708 | 1.9708 | 0.0 | 1.06 Other | | 0.302 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423779 ave 423779 max 423779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423779 Ave neighs/atom = 211.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.609019635429, Press = 0.592835742817329 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 298.32875 -7599.8394 0 -7522.7539 -1624.4441 24046.441 11000 293.76454 -7599.2238 0 -7523.3177 2672.6549 23992.316 Loop time of 189.478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.456 ns/day, 52.633 hours/ns, 5.278 timesteps/s 41.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.39 | 187.39 | 187.39 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52561 | 0.52561 | 0.52561 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2814 | 1.2814 | 1.2814 | 0.0 | 0.68 Other | | 0.2776 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423861 ave 423861 max 423861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423861 Ave neighs/atom = 211.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.09666232431, Press = -0.790156696746676 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 293.76454 -7599.2238 0 -7523.3177 2672.6549 23992.316 12000 293.54566 -7600.8523 0 -7525.0027 -2493.4809 24055.929 Loop time of 189.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.457 ns/day, 52.549 hours/ns, 5.286 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.08 | 187.08 | 187.08 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91765 | 0.91765 | 0.91765 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.90644 | 0.90644 | 0.90644 | 0.0 | 0.48 Other | | 0.2694 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425251 ave 425251 max 425251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425251 Ave neighs/atom = 212.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.101559992675, Press = -5.12658373702284 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 293.54566 -7600.8523 0 -7525.0027 -2493.4809 24055.929 13000 283.62023 -7598.6381 0 -7525.3531 2370.92 23997.977 Loop time of 189.854 on 1 procs for 1000 steps with 2000 atoms Performance: 0.455 ns/day, 52.737 hours/ns, 5.267 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.39 | 187.39 | 187.39 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42093 | 0.42093 | 0.42093 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6285 | 1.6285 | 1.6285 | 0.0 | 0.86 Other | | 0.4165 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422927 ave 422927 max 422927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422927 Ave neighs/atom = 211.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.426453038551, Press = 5.05328907321792 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 283.62023 -7598.6381 0 -7525.3531 2370.92 23997.977 14000 306.78072 -7602.9526 0 -7523.6832 -1041.7971 24032.979 Loop time of 187.991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.460 ns/day, 52.220 hours/ns, 5.319 timesteps/s 42.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.43 | 185.43 | 185.43 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45402 | 0.45402 | 0.45402 | 0.0 | 0.24 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.8294 | 1.8294 | 1.8294 | 0.0 | 0.97 Other | | 0.2753 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424198 ave 424198 max 424198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424198 Ave neighs/atom = 212.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.683368000191, Press = -7.28303692470298 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 306.78072 -7602.9526 0 -7523.6832 -1041.7971 24032.979 15000 292.56438 -7598.0434 0 -7522.4474 -403.34325 24032.743 Loop time of 190.532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.453 ns/day, 52.926 hours/ns, 5.248 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.85 | 187.85 | 187.85 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78737 | 0.78737 | 0.78737 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3851 | 1.3851 | 1.3851 | 0.0 | 0.73 Other | | 0.5076 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423781 ave 423781 max 423781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423781 Ave neighs/atom = 211.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.648487594549, Press = 5.27497361268665 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 292.56438 -7598.0434 0 -7522.4474 -403.34325 24032.743 16000 292.17068 -7600.8924 0 -7525.3981 904.44101 24010.757 Loop time of 185.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.466 ns/day, 51.515 hours/ns, 5.392 timesteps/s 42.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.8 | 183.8 | 183.8 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37606 | 0.37606 | 0.37606 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2168 | 1.2168 | 1.2168 | 0.0 | 0.66 Other | | 0.06193 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424017 ave 424017 max 424017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424017 Ave neighs/atom = 212.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382204128541, Press = -2.58628594162475 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 292.17068 -7600.8924 0 -7525.3981 904.44101 24010.757 17000 285.46041 -7599.349 0 -7525.5886 -1096.7988 24040.327 Loop time of 209.585 on 1 procs for 1000 steps with 2000 atoms Performance: 0.412 ns/day, 58.218 hours/ns, 4.771 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.37 | 207.37 | 207.37 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28564 | 0.28564 | 0.28564 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2821 | 1.2821 | 1.2821 | 0.0 | 0.61 Other | | 0.6526 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424754 ave 424754 max 424754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424754 Ave neighs/atom = 212.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.261670464034, Press = 1.18211908083067 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 285.46041 -7599.349 0 -7525.5886 -1096.7988 24040.327 18000 298.85206 -7599.9126 0 -7522.6919 2119.2175 23998.562 Loop time of 231.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.426 hours/ns, 4.312 timesteps/s 33.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.89 | 229.89 | 229.89 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44499 | 0.44499 | 0.44499 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.99302 | 0.99302 | 0.99302 | 0.0 | 0.43 Other | | 0.6037 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423143 ave 423143 max 423143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423143 Ave neighs/atom = 211.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12433900853, Press = -2.03874683373053 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 298.85206 -7599.9126 0 -7522.6919 2119.2175 23998.562 19000 300.64544 -7602.0429 0 -7524.3588 -5172.8497 24085.268 Loop time of 236.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.653 hours/ns, 4.231 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.31 | 233.31 | 233.31 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90494 | 0.90494 | 0.90494 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7863 | 1.7863 | 1.7863 | 0.0 | 0.76 Other | | 0.3515 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424910 ave 424910 max 424910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424910 Ave neighs/atom = 212.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.073333754855, Press = -1.9528405707761 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 300.64544 -7602.0429 0 -7524.3588 -5172.8497 24085.268 20000 284.73933 -7600.3652 0 -7526.7911 3218.925 23981.808 Loop time of 235.721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.478 hours/ns, 4.242 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.76 | 233.76 | 233.76 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35649 | 0.35649 | 0.35649 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5386 | 1.5386 | 1.5386 | 0.0 | 0.65 Other | | 0.06632 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422863 ave 422863 max 422863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422863 Ave neighs/atom = 211.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.041357783962, Press = 1.87175646600851 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 284.73933 -7600.3652 0 -7526.7911 3218.925 23981.808 21000 293.67499 -7599.4895 0 -7523.6065 -973.11954 24036.994 Loop time of 226.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 62.919 hours/ns, 4.415 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.04 | 224.04 | 224.04 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63654 | 0.63654 | 0.63654 | 0.0 | 0.28 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3269 | 1.3269 | 1.3269 | 0.0 | 0.59 Other | | 0.5065 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425221 ave 425221 max 425221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425221 Ave neighs/atom = 212.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877512704638, Press = -1.80741929631268 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 293.67499 -7599.4895 0 -7523.6065 -973.11954 24036.994 22000 283.28053 -7598.9066 0 -7525.7094 1122.3857 24012.635 Loop time of 205.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.420 ns/day, 57.144 hours/ns, 4.861 timesteps/s 38.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.94 | 202.94 | 202.94 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61253 | 0.61253 | 0.61253 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.9736 | 1.9736 | 1.9736 | 0.0 | 0.96 Other | | 0.1979 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424354 ave 424354 max 424354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424354 Ave neighs/atom = 212.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901775683756, Press = 2.2936295321799 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 283.28053 -7598.9066 0 -7525.7094 1122.3857 24012.635 23000 294.47343 -7597.5096 0 -7521.4203 -408.06582 24034.665 Loop time of 212.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.407 ns/day, 59.032 hours/ns, 4.706 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.37 | 210.37 | 210.37 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50161 | 0.50161 | 0.50161 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4696 | 1.4696 | 1.4696 | 0.0 | 0.69 Other | | 0.172 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424408 ave 424408 max 424408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424408 Ave neighs/atom = 212.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.071022612008, Press = -3.66201248488539 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 294.47343 -7597.5096 0 -7521.4203 -408.06582 24034.665 24000 292.3564 -7600.1655 0 -7524.6233 -599.1368 24030.488 Loop time of 226.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.381 ns/day, 62.978 hours/ns, 4.411 timesteps/s 35.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.45 | 223.45 | 223.45 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1835 | 1.1835 | 1.1835 | 0.0 | 0.52 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.7761 | 1.7761 | 1.7761 | 0.0 | 0.78 Other | | 0.3105 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423813 ave 423813 max 423813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423813 Ave neighs/atom = 211.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.104721272456, Press = 4.44122193274298 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 292.3564 -7600.1655 0 -7524.6233 -599.1368 24030.488 25000 298.87255 -7600.8328 0 -7523.6068 1198.8497 24007.286 Loop time of 260.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.417 hours/ns, 3.836 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.37 | 257.37 | 257.37 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69886 | 0.69886 | 0.69886 | 0.0 | 0. | 0.0 | 0.48 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 2.1241 | 2.1241 | 2.1241 | 0.0 | 0.82 Other | | 0.3355 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425349 ave 425349 max 425349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425349 Ave neighs/atom = 212.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.656766827442, Press = -3.17621267923654 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 272.45396 -7604.271 0 -7533.8714 2779.358 23975.719 26000 274.08747 -7605.9119 0 -7535.0902 71.339207 24007.717 Loop time of 255.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.338 ns/day, 71.013 hours/ns, 3.912 timesteps/s 31.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.48 | 252.48 | 252.48 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2408 | 1.2408 | 1.2408 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7057 | 1.7057 | 1.7057 | 0.0 | 0.67 Other | | 0.2253 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426082 ave 426082 max 426082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426082 Ave neighs/atom = 213.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.565514825141, Press = -6.38224460529164 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 274.08747 -7605.9119 0 -7535.0902 71.339207 24007.717 27000 273.95471 -7603.3493 0 -7532.5619 -2967.2103 24050.577 Loop time of 237.863 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.073 hours/ns, 4.204 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.48 | 234.48 | 234.48 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2128 | 1.2128 | 1.2128 | 0.0 | 0.51 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8988 | 1.8988 | 1.8988 | 0.0 | 0.80 Other | | 0.2674 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424338 ave 424338 max 424338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424338 Ave neighs/atom = 212.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.557205640399, Press = -3.8054282319739 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 273.95471 -7603.3493 0 -7532.5619 -2967.2103 24050.577 28000 273.8418 -7604.6397 0 -7533.8815 -1093.3948 24023.897 Loop time of 240.699 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.861 hours/ns, 4.155 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.87 | 237.87 | 237.87 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75398 | 0.75398 | 0.75398 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.9195 | 1.9195 | 1.9195 | 0.0 | 0.80 Other | | 0.1559 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424021 ave 424021 max 424021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424021 Ave neighs/atom = 212.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471308227516, Press = -1.13680245944339 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 273.8418 -7604.6397 0 -7533.8815 -1093.3948 24023.897 29000 277.71309 -7606.1004 0 -7534.3418 -107.47299 24008.388 Loop time of 238.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.192 hours/ns, 4.197 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.23 | 235.23 | 235.23 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89102 | 0.89102 | 0.89102 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6512 | 1.6512 | 1.6512 | 0.0 | 0.69 Other | | 0.5231 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424811 ave 424811 max 424811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424811 Ave neighs/atom = 212.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390838376146, Press = -1.35757464749744 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 277.71309 -7606.1004 0 -7534.3418 -107.47299 24008.388 30000 277.0503 -7605.9472 0 -7534.3598 1249.9658 23994.064 Loop time of 238.12 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.144 hours/ns, 4.200 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.66 | 235.66 | 235.66 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1175 | 1.1175 | 1.1175 | 0.0 | 0.47 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.024 | 1.024 | 1.024 | 0.0 | 0.43 Other | | 0.3148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426001 ave 426001 max 426001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426001 Ave neighs/atom = 213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.364550624688, Press = -1.79679171939455 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 277.0503 -7605.9472 0 -7534.3598 1249.9658 23994.064 31000 266.80975 -7606.9136 0 -7537.9724 1571.4163 23984.799 Loop time of 240.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.857 hours/ns, 4.155 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.07 | 238.07 | 238.07 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69574 | 0.69574 | 0.69574 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2688 | 1.2688 | 1.2688 | 0.0 | 0.53 Other | | 0.6495 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425160 ave 425160 max 425160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425160 Ave neighs/atom = 212.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.31591170737, Press = -5.59944197047333 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 266.80975 -7606.9136 0 -7537.9724 1571.4163 23984.799 32000 272.38047 -7603.4384 0 -7533.0578 -3100.7003 24053.171 Loop time of 237.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.090 hours/ns, 4.203 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.3 | 235.3 | 235.3 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33819 | 0.33819 | 0.33819 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7704 | 1.7704 | 1.7704 | 0.0 | 0.74 Other | | 0.5111 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425943 ave 425943 max 425943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425943 Ave neighs/atom = 212.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.263439809963, Press = -4.20323768428907 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 272.38047 -7603.4384 0 -7533.0578 -3100.7003 24053.171 33000 274.84566 -7602.1122 0 -7531.0946 -1561.8887 24035.387 Loop time of 240.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.360 ns/day, 66.690 hours/ns, 4.165 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.09 | 237.09 | 237.09 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8643 | 0.8643 | 0.8643 | 0.0 | 0.36 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6559 | 1.6559 | 1.6559 | 0.0 | 0.69 Other | | 0.4699 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423147 ave 423147 max 423147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423147 Ave neighs51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.767267616073, Press = 4.4637104634062 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 252.58543 -7610.3375 0 -7545.0717 1927.3521 23970.884 34000 252.71962 -7610.0184 0 -7544.7179 518.832 23991.113 Loop time of 238.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.362 ns/day, 66.374 hours/ns, 4.185 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.18 | 236.18 | 236.18 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89334 | 0.89334 | 0.89334 | 0.0 | 0.37 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5888 | 1.5888 | 1.5888 | 0.0 | 0.66 Other | | 0.2812 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426396 ave 426396 max 426396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426396 Ave neighs/atom = 213.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.777393118284, Press = 3.39420081544078 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 252.71962 -7610.0184 0 -7544.7179 518.832 23991.113 35000 255.10578 -7610.0813 0 -7544.1642 -401.84239 24001.74 Loop time of 233.709 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.919 hours/ns, 4.279 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230 | 230 | 230 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3504 | 1.3504 | 1.3504 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8317 | 1.8317 | 1.8317 | 0.0 | 0.78 Other | | 0.523 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425273 ave 425273 max 425273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425273 Ave neighs/atom = 212.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.778033551019, Press = 2.09577657179989 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 255.10578 -7610.0813 0 -7544.1642 -401.84239 24001.74 36000 250.44453 -7610.3863 0 -7545.6737 -14.101915 23996.455 Loop time of 233.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.781 hours/ns, 4.288 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231 | 231 | 231 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.335 | 0.335 | 0.335 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4569 | 1.4569 | 1.4569 | 0.0 | 0.62 Other | | 0.4203 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425203 ave 425203 max 425203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425203 Ave neighs/atom = 212.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.807022752346, Press = 0.823591185543885 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 250.44453 -7610.3863 0 -7545.6737 -14.101915 23996.455 37000 261.72147 -7609.8398 0 -7542.2134 861.43418 23985.357 Loop time of 227.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.165 hours/ns, 4.398 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.06 | 225.06 | 225.06 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50588 | 0.50588 | 0.50588 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 1.5613 | 1.5613 | 1.5613 | 0.0 | 0.69 Other | | 0.2653 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424818 ave 424818 max 424818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424818 Ave neighs/atom = 212.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.873733407707, Press = 0.824619179995583 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 261.72147 -7609.8398 0 -7542.2134 861.43418 23985.357 38000 248.89139 -7608.9174 0 -7544.6061 2937.434 23961.887 Loop time of 217.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.397 ns/day, 60.479 hours/ns, 4.593 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.7 | 215.7 | 215.7 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.347 | 0.347 | 0.347 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.2808 | 1.2808 | 1.2808 | 0.0 | 0.59 Other | | 0.3963 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426178 ave 426178 max 426178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426178 Ave neighs/atom = 213.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846964562776, Press = 0.507209129169072 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 248.89139 -7608.9174 0 -7544.6061 2937.434 23961.887 39000 256.9263 -7611.0866 0 -7544.6991 3224.9166 23954.084 Loop time of 213.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.405 ns/day, 59.204 hours/ns, 4.692 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.74 | 210.74 | 210.74 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68701 | 0.68701 | 0.68701 | 0.0 | 0.32 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 1.2812 | 1.2812 | 1.2812 | 0.0 | 0.60 Other | | 0.4229 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425957 ave 425957 max 425957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425957 Ave neighs/atom = 212.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.829811345683, Press = 1.31127673317925 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 256.9263 -7611.0866 0 -7544.6991 3224.9166 23954.084 40000 258.15489 -7610.5602 0 -7543.8553 2325.5913 23967.469 Loop time of 228.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.460 hours/ns, 4.377 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.33 | 226.33 | 226.33 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17598 | 0.17598 | 0.17598 | 0.0 | 0.08 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.7419 | 1.7419 | 1.7419 | 0.0 | 0.76 Other | | 0.2044 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 427049 ave 427049 max 427049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427049 Ave neighs/atom = 213.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.844721219578, Press = 1.92428885539696 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 258.15489 -7610.5602 0 -7543.8553 2325.5913 23967.469 41000 251.4916 -7610.6759 0 -7545.6927 1623.0412 23972.516 Loop time of 208.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.414 ns/day, 58.019 hours/ns, 4.788 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.24 | 206.24 | 206.24 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70652 | 0.70652 | 0.70652 | 0.0 | 0.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5064 | 1.5064 | 1.5064 | 0.0 | 0.72 Other | | 0.4145 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426045 ave 426045 max 426045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426045 Ave neighs/atom = 213.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921016936424, Press = 2.40930384897529 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 251.4916 -7610.6759 0 -7545.6927 1623.0412 23972.516 42000 255.25668 -7610.0597 0 -7544.1037 324.33392 23993.5 Loop time of 206.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.446 hours/ns, 4.835 timesteps/s 38.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.7 | 204.7 | 204.7 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60715 | 0.60715 | 0.60715 | 0.0 | 0.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 1.1456 | 1.1456 | 1.1456 | 0.0 | 0.55 Other | | 0.3548 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 427344 ave 427344 max 427344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427344 Ave neighs/atom = 213.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915127437799, Press = 2.33267350456511 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 255.25668 -7610.0597 0 -7544.1037 324.33392 23993.5 43000 253.2981 -7610.8442 0 -7545.3942 -211.01511 23996.79 Loop time of 216.601 on 1 procs for 1000 steps with 2000 atoms Performance: 0.399 ns/day, 60.167 hours/ns, 4.617 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.87 | 213.87 | 213.87 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97909 | 0.97909 | 0.97909 | 0.0 | 0.45 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.16 | 1.16 | 1.16 | 0.0 | 0.54 Other | | 0.5952 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425305 ave 425305 max 425305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425305 Ave neighs/atom = 212.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862781414386, Press = 2.50581971507867 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 253.2981 -7610.8442 0 -7545.3942 -211.01511 23996.79 44000 248.22141 -7609.8416 0 -7545.7034 -2046.0757 24021.796 Loop time of 208.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.414 ns/day, 57.976 hours/ns, 4.791 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.42 | 206.42 | 206.42 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45259 | 0.45259 | 0.45259 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5948 | 1.5948 | 1.5948 | 0.0 | 0.76 Other | | 0.2447 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425523 ave 425523 max 425523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425523 Ave neighs/atom = 212.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.838715096797, Press = 2.51949467934656 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 248.22141 -7609.8416 0 -7545.7034 -2046.0757 24021.796 45000 247.67221 -7609.5174 0 -7545.5211 -2769.2203 24031.231 Loop time of 204.993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 56.942 hours/ns, 4.878 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.43 | 202.43 | 202.43 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58384 | 0.58384 | 0.58384 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.8659 | 1.8659 | 1.8659 | 0.0 | 0.91 Other | | 0.1104 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424670 ave 424670 max 424670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424670 Ave neighs/atom = 212.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.776591251976, Press = 2.236593650287 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 247.67221 -7609.5174 0 -7545.5211 -2769.2203 24031.231 46000 242.04565 -7609.2087 0 -7546.6662 -1564.9101 24015.516 Loop time of 199.388 on 1 procs for 1000 steps with 2000 atoms Performance: 0.433 ns/day, 55.386 hours/ns, 5.015 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.81 | 196.81 | 196.81 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54251 | 0.54251 | 0.54251 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.6232 | 1.6232 | 1.6232 | 0.0 | 0.81 Other | | 0.4165 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424553 ave 424553 max 424553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424553 Ave neighs/atom = 212.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.766348714648, Press = 1.64181577203766 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 242.04565 -7609.2087 0 -7546.6662 -1564.9101 24015.516 47000 254.64199 -7607.3256 0 -7541.5284 -1331.4369 24018.7 Loop time of 198.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.436 ns/day, 55.006 hours/ns, 5.050 timesteps/s 40.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.78 | 195.78 | 195.78 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6487 | 0.6487 | 0.6487 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.257 | 1.257 | 1.257 | 0.0 | 0.63 Other | | 0.3358 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425653 ave 425653 max 425653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425653 Ave neighs/atom = 212.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.809796928949, Press = 0.97571408714479 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 254.64199 -7607.3256 0 -7541.5284 -1331.4369 24018.7 48000 246.01 -7609.1227 0 -7545.5559 -1365.0822 24014.371 Loop time of 198.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.435 ns/day, 55.183 hours/ns, 5.034 timesteps/s 39.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.15 | 196.15 | 196.15 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60746 | 0.60746 | 0.60746 | 0.0 | 0.31 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.3258 | 1.3258 | 1.3258 | 0.0 | 0.67 Other | | 0.5708 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425437 ave 425437 max 425437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425437 Ave neighs/atom = 212.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.838853246148, Press = 0.692669254545153 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 246.01 -7609.1227 0 -7545.5559 -1365.0822 24014.371 49000 246.31901 -7610.4497 0 -7546.8031 -1443.0175 24011.724 Loop time of 193.695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.446 ns/day, 53.804 hours/ns, 5.163 timesteps/s 41.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.42 | 191.42 | 191.42 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60717 | 0.60717 | 0.60717 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.502 | 1.502 | 1.502 | 0.0 | 0.78 Other | | 0.1606 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425647 ave 425647 max 425647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425647 Ave neighs/atom = 212.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.844528569473, Press = 0.112461720961526 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 246.31901 -7610.4497 0 -7546.8031 -1443.0175 24011.724 50000 256.15055 -7611.2624 0 -7545.0754 -1348.5305 24010.256 Loop time of 207.786 on 1 procs for 1000 steps with 2000 atoms Performance: 0.416 ns/day, 57.718 hours/ns, 4.813 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.55 | 204.55 | 204.55 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57174 | 0.57174 | 0.57174 | 0.0 | 0.28 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.2675 | 2.2675 | 2.2675 | 0.0 | 1.09 Other | | 0.3999 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425234 ave 425234 max 425234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425234 Ave neighs/atom = 212.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.822676524138, Press = -0.550707013773217 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 256.15055 -7611.2624 0 -7545.0754 -1348.5305 24010.256 51000 252.66145 -7610.3058 0 -7545.0203 353.96682 23991.406 Loop time of 190.794 on 1 procs for 1000 steps with 2000 atoms Performance: 0.453 ns/day, 52.998 hours/ns, 5.241 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.79 | 188.79 | 188.79 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51519 | 0.51519 | 0.51519 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3295 | 1.3295 | 1.3295 | 0.0 | 0.70 Other | | 0.1558 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425731 ave 425731 max 425731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425731 Ave neighs/atom = 212.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842640836361, Press = -1.84942977268258 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 252.66145 -7610.3058 0 -7545.0203 353.96682 23991.406 52000 252.42216 -7610.5233 0 -7545.2997 1488.4276 23977.998 Loop time of 186.983 on 1 procs for 1000 steps with 2000 atoms Performance: 0.462 ns/day, 51.940 hours/ns, 5.348 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.71 | 184.71 | 184.71 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74395 | 0.74395 | 0.74395 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.1224 | 1.1224 | 1.1224 | 0.0 | 0.60 Other | | 0.4089 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425811 ave 425811 max 425811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425811 Ave neighs/atom = 212.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813714627469, Press = 0.201374439341187 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 252.42216 -7610.5233 0 -7545.2997 1488.4276 23977.998 53000 245.2401 -7610.8209 0 -7547.4531 1065.3167 23980.088 Loop time of 188.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.457 ns/day, 52.476 hours/ns, 5.293 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.2 | 186.2 | 186.2 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89781 | 0.89781 | 0.89781 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.514 | 1.514 | 1.514 | 0.0 | 0.80 Other | | 0.3027 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425208 ave 425208 max 425208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425208 Ave neighs/atom = 212.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.804773563095, Press = 0.740993557773872 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 245.2401 -7610.8209 0 -7547.4531 1065.3167 23980.088 54000 252.53085 -7608.4377 0 -7543.186 1270.5978 23984.851 Loop time of 191.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.451 ns/day, 53.207 hours/ns, 5.221 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.88 | 189.88 | 189.88 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55465 | 0.55465 | 0.55465 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.87743 | 0.87743 | 0.87743 | 0.0 | 0.46 Other | | 0.2363 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426261 ave 426261 max 426261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426261 Ave neighs/atom = 213.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.774186928853, Press = 0.885590560294305 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 252.53085 -7608.4377 0 -7543.186 1270.5978 23984.851 55000 255.59265 -7611.8757 0 -7545.8328 2316.5151 23963.843 Loop time of 171.807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.724 hours/ns, 5.820 timesteps/s 45.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.7 | 169.7 | 169.7 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62869 | 0.62869 | 0.62869 | 0.0 | 0.37 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 1.2465 | 1.2465 | 1.2465 | 0.0 | 0.73 Other | | 0.2341 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425254 ave 425254 max 425254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425254 Ave neighs/atom = 212.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.776252722734, Press = 1.04792099713882 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 255.59265 -7611.8757 0 -7545.8328 2316.5151 23963.843 56000 258.84924 -7609.4976 0 -7542.6133 4020.271 23949.504 Loop time of 172.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.502 ns/day, 47.836 hours/ns, 5.807 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.29 | 170.29 | 170.29 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82775 | 0.82775 | 0.82775 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.98641 | 0.98641 | 0.98641 | 0.0 | 0.57 Other | | 0.1073 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426128 ave 426128 max 426128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426128 Ave neighs/atom = 213.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.782256664879, Press = 1.83020731058226 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 258.84924 -7609.4976 0 -7542.6133 4020.271 23949.504 57000 247.09137 -7612.0862 0 -7548.24 1674.1374 23970.546 Loop time of 169.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.039 hours/ns, 5.905 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.54 | 167.54 | 167.54 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42972 | 0.42972 | 0.42972 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.93685 | 0.93685 | 0.93685 | 0.0 | 0.55 Other | | 0.4322 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426086 ave 426086 max 426086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426086 Ave neighs/atom = 213.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.752859578654, Press = 1.8924866955342 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 247.09137 -7612.0862 0 -7548.24 1674.1374 23970.546 58000 243.64552 -7608.5845 0 -7545.6287 763.48763 23990.112 Loop time of 148.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.264 hours/ns, 6.732 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.72 | 146.72 | 146.72 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4163 | 0.4163 | 0.4163 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1282 | 1.1282 | 1.1282 | 0.0 | 0.76 Other | | 0.2836 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426330 ave 426330 max 426330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426330 Ave neighs/atom = 213.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.741344472398, Press = 2.10183484776445 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 243.64552 -7608.5845 0 -7545.6287 763.48763 23990.112 59000 260.9412 -7612.5642 0 -7545.1394 -1175.4812 24007.443 Loop time of 155.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.301 hours/ns, 6.415 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.77 | 153.77 | 153.77 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64363 | 0.64363 | 0.64363 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1379 | 1.1379 | 1.1379 | 0.0 | 0.73 Other | | 0.3305 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424717 ave 424717 max 424717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424717 Ave neighs/atom = 212.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.720005838705, Press = 1.71384873577602 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 260.9412 -7612.5642 0 -7545.1394 -1175.4812 24007.443 60000 251.56757 -7610.2651 0 -7545.2623 -1522.4709 24016.999 Loop time of 154.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.921 hours/ns, 6.472 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.64 | 152.64 | 152.64 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3446 | 0.3446 | 0.3446 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.2032 | 1.2032 | 1.2032 | 0.0 | 0.78 Other | | 0.3262 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424812 ave 424812 max 424812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424812 Ave neighs/atom = 212.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.734751433224, Press = 1.03411887998667 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 251.56757 -7610.2651 0 -7545.2623 -1522.4709 24016.999 61000 250.35025 -7609.9757 0 -7545.2875 -3441.9973 24039.547 Loop time of 153.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.523 hours/ns, 6.532 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.36 | 151.36 | 151.36 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34142 | 0.34142 | 0.34142 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.98026 | 0.98026 | 0.98026 | 0.0 | 0.64 Other | | 0.397 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424236 ave 424236 max 424236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424236 Ave neighs/atom = 212.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.719336077105, Press = 0.309540515024763 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 250.35025 -7609.9757 0 -7545.2875 -3441.9973 24039.547 62000 246.17532 -7610.2677 0 -7546.6582 -4186.6923 24050.048 Loop time of 155.107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.085 hours/ns, 6.447 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.99 | 152.99 | 152.99 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72966 | 0.72966 | 0.72966 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1503 | 1.1503 | 1.1503 | 0.0 | 0.74 Other | | 0.2331 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424171 ave 424171 max 424171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424171 Ave neighs/atom = 212.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.721761103233, Press = -0.396296176829259 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 246.17532 -7610.2677 0 -7546.6582 -4186.6923 24050.048 63000 254.7162 -7610.6914 0 -7544.875 -1420.8921 24015.527 Loop time of 140.869 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.130 hours/ns, 7.099 timesteps/s 56.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.97 | 138.97 | 138.97 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68946 | 0.68946 | 0.68946 | 0.0 | 0.49 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.87964 | 0.87964 | 0.87964 | 0.0 | 0.62 Other | | 0.3266 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423070 ave 423070 max 423070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423070 Ave neighs/atom = 211.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.681117731325, Press = 0.322023932847944 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 254.7162 -7610.6914 0 -7544.875 -1420.8921 24015.527 64000 242.79648 -7608.8796 0 -7546.1432 -51.805786 23999.946 Loop time of 134.769 on 1 procs for 1000 steps with 2000 atoms Performance: 0.641 ns/day, 37.436 hours/ns, 7.420 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.04 | 133.04 | 133.04 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60791 | 0.60791 | 0.60791 | 0.0 | 0.45 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.98146 | 0.98146 | 0.98146 | 0.0 | 0.73 Other | | 0.1431 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423970 ave 423970 max 423970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423970 Ave neighs/atom = 211.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.67311631135, Press = 0.453233318063323 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 242.79648 -7608.8796 0 -7546.1432 -51.805786 23999.946 65000 253.13244 -7610.2498 0 -7544.8426 -780.22212 24007.736 Loop time of 133.768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.158 hours/ns, 7.476 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.84 | 132.84 | 132.84 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16726 | 0.16726 | 0.16726 | 0.0 | 0.13 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.6574 | 0.6574 | 0.6574 | 0.0 | 0.49 Other | | 0.1066 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424397 ave 424397 max 424397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424397 Ave neighs/atom = 212.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.657261670544, Press = 0.308639370805729 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 253.13244 -7610.2498 0 -7544.8426 -780.22212 24007.736 66000 240.75748 -7610.0528 0 -7547.8432 185.64389 23993.168 Loop time of 131.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.544 hours/ns, 7.601 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.78 | 129.78 | 129.78 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54393 | 0.54393 | 0.54393 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0727 | 1.0727 | 1.0727 | 0.0 | 0.82 Other | | 0.1671 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424316 ave 424316 max 424316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424316 Ave neighs/atom = 212.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.655137239831, Press = -0.172330441259106 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 240.75748 -7610.0528 0 -7547.8432 185.64389 23993.168 67000 253.76203 -7610.5211 0 -7544.9512 1943.9623 23972.081 Loop time of 121.035 on 1 procs for 1000 steps with 2000 atoms Performance: 0.714 ns/day, 33.621 hours/ns, 8.262 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.22 | 119.22 | 119.22 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30596 | 0.30596 | 0.30596 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2339 | 1.2339 | 1.2339 | 0.0 | 1.02 Other | | 0.277 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424704 ave 424704 max 424704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424704 Ave neighs/atom = 212.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.630314775165, Press = -0.165119240284422 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 253.76203 -7610.5211 0 -7544.9512 1943.9623 23972.081 68000 255.70779 -7610.7964 0 -7544.7238 1429.9941 23979.299 Loop time of 124.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.696 ns/day, 34.491 hours/ns, 8.054 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.07 | 123.07 | 123.07 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23191 | 0.23191 | 0.23191 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.72253 | 0.72253 | 0.72253 | 0.0 | 0.58 Other | | 0.1426 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425492 ave 425492 max 425492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425492 Ave neighs/atom = 212.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.658776531183, Press = 0.375468195584369 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 255.70779 -7610.7964 0 -7544.7238 1429.9941 23979.299 69000 260.71457 -7609.5239 0 -7542.1576 759.45027 23989.952 Loop time of 128.538 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.705 hours/ns, 7.780 timesteps/s 61.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.17 | 127.17 | 127.17 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28389 | 0.28389 | 0.28389 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.88455 | 0.88455 | 0.88455 | 0.0 | 0.69 Other | | 0.1998 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424764 ave 424764 max 424764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424764 Ave neighs/atom = 212.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.660527333883, Press = 0.958134665006344 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 260.71457 -7609.5239 0 -7542.1576 759.45027 23989.952 70000 247.55524 -7609.4058 0 -7545.4398 1056.3583 23985.241 Loop time of 124.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.691 ns/day, 34.708 hours/ns, 8.003 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.4 | 123.4 | 123.4 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27267 | 0.27267 | 0.27267 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1226 | 1.1226 | 1.1226 | 0.0 | 0.90 Other | | 0.1512 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424847 ave 424847 max 424847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424847 Ave neighs/atom = 212.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.684359411368, Press = 0.840572853635726 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 247.55524 -7609.4058 0 -7545.4398 1056.3583 23985.241 71000 251.4214 -7608.1667 0 -7543.2017 1979.5037 23975.438 Loop time of 124.587 on 1 procs for 1000 steps with 2000 atoms Performance: 0.693 ns/day, 34.608 hours/ns, 8.027 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.46 | 123.46 | 123.46 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2717 | 0.2717 | 0.2717 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.75407 | 0.75407 | 0.75407 | 0.0 | 0.61 Other | | 0.1059 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425224 ave 425224 max 425224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425224 Ave neighs/atom = 212.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.72448141144, Press = 0.982995058919473 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 251.4214 -7608.1667 0 -7543.2017 1979.5037 23975.438 72000 249.1547 -7610.5842 0 -7546.2048 3594.987 23950.98 Loop time of 126.767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.682 ns/day, 35.213 hours/ns, 7.888 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.55 | 125.55 | 125.55 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29099 | 0.29099 | 0.29099 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.85816 | 0.85816 | 0.85816 | 0.0 | 0.68 Other | | 0.0651 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426158 ave 426158 max 426158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426158 Ave neighs/atom = 213.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.758485409969, Press = 1.78563313872596 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 249.1547 -7610.5842 0 -7546.2048 3594.987 23950.98 73000 254.64846 -7608.5304 0 -7542.7315 1557.1333 23981.043 Loop time of 129.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.094 hours/ns, 7.696 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.31 | 128.31 | 128.31 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44068 | 0.44068 | 0.44068 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.86787 | 0.86787 | 0.86787 | 0.0 | 0.67 Other | | 0.3218 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426206 ave 426206 max 426206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426206 Ave neighs/atom = 213.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.78289196547, Press = 1.74028766937811 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 254.64846 -7608.5304 0 -7542.7315 1557.1333 23981.043 74000 255.09648 -7612.1593 0 -7546.2447 17.930826 23991.406 Loop time of 123.918 on 1 procs for 1000 steps with 2000 atoms Performance: 0.697 ns/day, 34.422 hours/ns, 8.070 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.45 | 122.45 | 122.45 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46788 | 0.46788 | 0.46788 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.75443 | 0.75443 | 0.75443 | 0.0 | 0.61 Other | | 0.2443 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425718 ave 425718 max 425718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425718 Ave neighs/atom = 212.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.800616810624, Press = 1.73500915500008 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 255.09648 -7612.1593 0 -7546.2447 17.930826 23991.406 75000 257.76862 -7611.1959 0 -7544.5908 -285.93071 23998.418 Loop time of 127.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.444 hours/ns, 7.837 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.13 | 126.13 | 126.13 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49387 | 0.49387 | 0.49387 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.71979 | 0.71979 | 0.71979 | 0.0 | 0.56 Other | | 0.2572 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425695 ave 425695 max 425695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425695 Ave neighs/atom = 212.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.828093537978, Press = 1.77061564192796 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 257.76862 -7611.1959 0 -7544.5908 -285.93071 23998.418 76000 258.28156 -7610.7069 0 -7543.9692 -1459.7721 24014.147 Loop time of 127.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.678 ns/day, 35.402 hours/ns, 7.846 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.39 | 126.39 | 126.39 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37535 | 0.37535 | 0.37535 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.48792 | 0.48792 | 0.48792 | 0.0 | 0.38 Other | | 0.1915 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425525 ave 425525 max 425525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425525 Ave neighs/atom = 212.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840496389654, Press = 1.33387310271875 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 258.28156 -7610.7069 0 -7543.9692 -1459.7721 24014.147 77000 249.90938 -7610.8189 0 -7546.2445 -725.51089 24004.204 Loop time of 128.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.673 ns/day, 35.662 hours/ns, 7.789 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.9 | 126.9 | 126.9 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31969 | 0.31969 | 0.31969 | 0.0 | 0.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.0417 | 1.0417 | 1.0417 | 0.0 | 0.81 Other | | 0.1265 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424917 ave 424917 max 424917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424917 Ave neighs/atom = 212.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840393041478, Press = 1.05072585404751 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 249.90938 -7610.8189 0 -7546.2445 -725.51089 24004.204 78000 243.05664 -7610.2006 0 -7547.397 -49.351551 23995.05 Loop time of 129.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.991 hours/ns, 7.718 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.47 | 128.47 | 128.47 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.10 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.72476 | 0.72476 | 0.72476 | 0.0 | 0.56 Other | | 0.2485 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425455 ave 425455 max 425455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425455 Ave neighs/atom = 212.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.824637988865, Press = 0.975914016229406 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 243.05664 -7610.2006 0 -7547.397 -49.351551 23995.05 79000 255.29024 -7612.02 0 -7546.0553 -851.54398 24002.481 Loop time of 130.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.263 hours/ns, 7.660 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.03 | 129.03 | 129.03 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43242 | 0.43242 | 0.43242 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.91783 | 0.91783 | 0.91783 | 0.0 | 0.70 Other | | 0.171 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425504 ave 425504 max 425504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425504 Ave neighs/atom = 212.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.821230236543, Press = 0.724464801884822 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 255.29024 -7612.02 0 -7546.0553 -851.54398 24002.481 80000 258.8143 -7607.2881 0 -7540.4128 -756.34556 24013.764 Loop time of 125.492 on 1 procs for 1000 steps with 2000 atoms Performance: 0.688 ns/day, 34.859 hours/ns, 7.969 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.11 | 124.11 | 124.11 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27717 | 0.27717 | 0.27717 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.77076 | 0.77076 | 0.77076 | 0.0 | 0.61 Other | | 0.338 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425764 ave 425764 max 425764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425764 Ave neighs/atom = 212.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849378527642, Press = 0.560108461899856 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 258.8143 -7607.2881 0 -7540.4128 -756.34556 24013.764 81000 250.93038 -7611.1882 0 -7546.35 -1395.2066 24010.268 Loop time of 128.261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.628 hours/ns, 7.797 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.54 | 126.54 | 126.54 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40357 | 0.40357 | 0.40357 | 0.0 | 0.31 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.95771 | 0.95771 | 0.95771 | 0.0 | 0.75 Other | | 0.3546 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424476 ave 424476 max 424476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424476 Ave neighs/atom = 212.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.861113896641, Press = -0.0460063545588205 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 250.93038 -7611.1882 0 -7546.35 -1395.2066 24010.268 82000 248.91245 -7609.3714 0 -7545.0547 25.609716 23998.736 Loop time of 133.813 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.170 hours/ns, 7.473 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.86 | 131.86 | 131.86 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31752 | 0.31752 | 0.31752 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.391 | 1.391 | 1.391 | 0.0 | 1.04 Other | | 0.2407 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425787 ave 425787 max 425787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425787 Ave neighs/atom = 212.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854126714325, Press = -0.334913150066138 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 248.91245 -7609.3714 0 -7545.0547 25.609716 23998.736 83000 257.85995 -7609.4334 0 -7542.8047 1109.7186 23984.125 Loop time of 121.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.710 ns/day, 33.791 hours/ns, 8.220 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.18 | 120.18 | 120.18 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56601 | 0.56601 | 0.56601 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.74528 | 0.74528 | 0.74528 | 0.0 | 0.61 Other | | 0.155 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424524 ave 424524 max 424524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424524 Ave neighs/atom = 212.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.838187981428, Press = 0.30058547219901 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 257.85995 -7609.4334 0 -7542.8047 1109.7186 23984.125 84000 249.64319 -7611.9801 0 -7547.4746 1777.7768 23969.844 Loop time of 133.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.136 hours/ns, 7.480 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.31 | 132.31 | 132.31 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3033 | 0.3033 | 0.3033 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.88128 | 0.88128 | 0.88128 | 0.0 | 0.66 Other | | 0.1924 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426000 ave 426000 max 426000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426000 Ave neighs/atom = 213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.833139762471, Press = 0.657938051391345 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 249.64319 -7611.9801 0 -7547.4746 1777.7768 23969.844 85000 253.53577 -7609.607 0 -7544.0956 1550.3012 23979.661 Loop time of 132.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.651 ns/day, 36.851 hours/ns, 7.538 timesteps/s 59.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.6 | 131.6 | 131.6 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28981 | 0.28981 | 0.28981 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.60777 | 0.60777 | 0.60777 | 0.0 | 0.46 Other | | 0.1676 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426071 ave 426071 max 426071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426071 Ave neighs/atom = 213.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.811078204926, Press = 0.871947635681342 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 253.53577 -7609.607 0 -7544.0956 1550.3012 23979.661 86000 252.23001 -7612.8549 0 -7547.6809 1816.412 23968.678 Loop time of 121.604 on 1 procs for 1000 steps with 2000 atoms Performance: 0.711 ns/day, 33.779 hours/ns, 8.223 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.11 | 120.11 | 120.11 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42747 | 0.42747 | 0.42747 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.83091 | 0.83091 | 0.83091 | 0.0 | 0.68 Other | | 0.2369 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424922 ave 424922 max 424922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424922 Ave neighs/atom = 212.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.800095519073, Press = 0.908548791071405 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 252.23001 -7612.8549 0 -7547.6809 1816.412 23968.678 87000 254.41236 -7610.1053 0 -7544.3674 1964.1171 23973.342 Loop time of 117.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.734 ns/day, 32.681 hours/ns, 8.500 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.01 | 116.01 | 116.01 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32471 | 0.32471 | 0.32471 | 0.0 | 0.28 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1198 | 1.1198 | 1.1198 | 0.0 | 0.95 Other | | 0.1971 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425704 ave 425704 max 425704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425704 Ave neighs/atom = 212.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797697940322, Press = 1.11539218762216 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 254.41236 -7610.1053 0 -7544.3674 1964.1171 23973.342 88000 253.40359 -7611.9161 0 -7546.4389 1484.5127 23974.098 Loop time of 128.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.673 ns/day, 35.656 hours/ns, 7.791 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.18 | 127.18 | 127.18 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27364 | 0.27364 | 0.27364 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.84285 | 0.84285 | 0.84285 | 0.0 | 0.66 Other | | 0.06569 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425355 ave 425355 max 425355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425355 Ave neighs/atom = 212.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.802498127665, Press = 1.85743553685381 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 253.40359 -7611.9161 0 -7546.4389 1484.5127 23974.098 89000 255.8629 -7608.7028 0 -7542.5902 48.974443 23999.636 Loop time of 117.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.738 ns/day, 32.507 hours/ns, 8.545 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.64 | 115.64 | 115.64 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35058 | 0.35058 | 0.35058 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.80956 | 0.80956 | 0.80956 | 0.0 | 0.69 Other | | 0.2212 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425705 ave 425705 max 425705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425705 Ave neighs/atom = 212.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813669290038, Press = 1.37922059671559 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 255.8629 -7608.7028 0 -7542.5902 48.974443 23999.636 90000 250.21851 -7610.8789 0 -7546.2246 -512.2072 24000.05 Loop time of 111.388 on 1 procs for 1000 steps with 2000 atoms Performance: 0.776 ns/day, 30.941 hours/ns, 8.978 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.24 | 110.24 | 110.24 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42506 | 0.42506 | 0.42506 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54839 | 0.54839 | 0.54839 | 0.0 | 0.49 Other | | 0.1757 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424905 ave 424905 max 424905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424905 Ave neighs/atom = 212.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808319881207, Press = 0.978819151412919 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 250.21851 -7610.8789 0 -7546.2246 -512.2072 24000.05 91000 255.03381 -7610.2331 0 -7544.3346 -45.040442 23997.011 Loop time of 114.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.753 hours/ns, 8.748 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.76 | 112.76 | 112.76 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37059 | 0.37059 | 0.37059 | 0.0 | 0.32 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 1.0376 | 1.0376 | 1.0376 | 0.0 | 0.91 Other | | 0.1472 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425567 ave 425567 max 425567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425567 Ave neighs/atom = 212.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.816888251083, Press = 0.719080601690388 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 255.03381 -7610.2331 0 -7544.3346 -45.040442 23997.011 92000 251.79402 -7611.3893 0 -7546.328 1429.6034 23974.977 Loop time of 119.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.724 ns/day, 33.150 hours/ns, 8.379 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.92 | 117.92 | 117.92 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51036 | 0.51036 | 0.51036 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.67217 | 0.67217 | 0.67217 | 0.0 | 0.56 Other | | 0.2328 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425290 ave 425290 max 425290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425290 Ave neighs/atom = 212.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.798304856407, Press = 0.867623793731723 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 251.79402 -7611.3893 0 -7546.328 1429.6034 23974.977 93000 253.78584 -7609.1171 0 -7543.5411 2596.251 23965.621 Loop time of 121.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.713 ns/day, 33.640 hours/ns, 8.257 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.71 | 119.71 | 119.71 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23234 | 0.23234 | 0.23234 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.9091 | 0.9091 | 0.9091 | 0.0 | 0.75 Other | | 0.249 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426307 ave 426307 max 426307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426307 Ave neighs/atom = 213.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.805505614881, Press = 1.40535350943866 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 253.78584 -7609.1171 0 -7543.5411 2596.251 23965.621 94000 257.06791 -7609.9736 0 -7543.5496 479.64493 23991.464 Loop time of 115.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.746 ns/day, 32.182 hours/ns, 8.632 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.26 | 114.26 | 114.26 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43297 | 0.43297 | 0.43297 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.93084 | 0.93084 | 0.93084 | 0.0 | 0.80 Other | | 0.2338 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 426226 ave 426226 max 426226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426226 Ave neighs/atom = 213.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.818985536612, Press = 1.48902258242685 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 257.06791 -7609.9736 0 -7543.5496 479.64493 23991.464 95000 255.34366 -7609.5185 0 -7543.54 -761.13926 24009.003 Loop time of 105.178 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.216 hours/ns, 9.508 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.9 | 103.9 | 103.9 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27382 | 0.27382 | 0.27382 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.62946 | 0.62946 | 0.62946 | 0.0 | 0.60 Other | | 0.371 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425319 ave 425319 max 425319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425319 Ave neighs/atom = 212.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850706512025, Press = 1.01198628049338 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 255.34366 -7609.5185 0 -7543.54 -761.13926 24009.003 96000 250.23497 -7609.8394 0 -7545.1809 -176.81625 23997.392 Loop time of 102.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.428 hours/ns, 9.771 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.32 | 101.32 | 101.32 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11411 | 0.11411 | 0.11411 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.74149 | 0.74149 | 0.74149 | 0.0 | 0.72 Other | | 0.1594 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424576 ave 424576 max 424576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424576 Ave neighs/atom = 212.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842218804719, Press = 0.930992584905559 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 250.23497 -7609.8394 0 -7545.1809 -176.81625 23997.392 97000 249.1309 -7610.2999 0 -7545.9267 -331.35389 24000.455 Loop time of 101.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.219 hours/ns, 9.844 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.32 | 100.32 | 100.32 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28726 | 0.28726 | 0.28726 | 0.0 | 0.28 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.79247 | 0.79247 | 0.79247 | 0.0 | 0.78 Other | | 0.1916 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425888 ave 425888 max 425888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425888 Ave neighs/atom = 212.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854671172355, Press = 0.700224034952945 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 249.1309 -7610.2999 0 -7545.9267 -331.35389 24000.455 98000 260.12917 -7607.598 0 -7540.383 -932.17919 24013.074 Loop time of 98.3199 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.311 hours/ns, 10.171 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.05 | 97.05 | 97.05 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3762 | 0.3762 | 0.3762 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.72654 | 0.72654 | 0.72654 | 0.0 | 0.74 Other | | 0.1676 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425237 ave 425237 max 425237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425237 Ave neighs/atom = 212.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87457124544, Press = 0.690311170743046 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 260.12917 -7607.598 0 -7540.383 -932.17919 24013.074 99000 253.98958 -7611.0852 0 -7545.4566 -2775.8911 24026.435 Loop time of 100.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.860 ns/day, 27.903 hours/ns, 9.955 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.162 | 99.162 | 99.162 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48184 | 0.48184 | 0.48184 | 0.0 | 0.48 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.62925 | 0.62925 | 0.62925 | 0.0 | 0.63 Other | | 0.1755 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425298 ave 425298 max 425298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425298 Ave neighs/atom = 212.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895931072054, Press = 0.660612168524303 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 253.98958 -7611.0852 0 -7545.4566 -2775.8911 24026.435 100000 254.79084 -7606.2749 0 -7540.4392 -3375.0048 24046.954 Loop time of 101.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.226 hours/ns, 9.841 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.58 | 100.58 | 100.58 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2738 | 0.2738 | 0.2738 | 0.0 | 0.27 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.58797 | 0.58797 | 0.58797 | 0.0 | 0.58 Other | | 0.1672 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425526 ave 425526 max 425526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425526 Ave neighs/atom = 212.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915684210662, Press = 0.243014895155327 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 254.79084 -7606.2749 0 -7540.4392 -3375.0048 24046.954 101000 246.47085 -7608.8046 0 -7545.1188 -1648.3026 24017.658 Loop time of 98.3167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.310 hours/ns, 10.171 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.239 | 97.239 | 97.239 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37191 | 0.37191 | 0.37191 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.5876 | 0.5876 | 0.5876 | 0.0 | 0.60 Other | | 0.1185 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423681 ave 423681 max 423681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423681 Ave neighs/atom = 211.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.928353941746, Press = 0.203462690090292 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 246.47085 -7608.8046 0 -7545.1188 -1648.3026 24017.658 102000 244.72608 -7609.2202 0 -7545.9852 -395.2326 24003.107 Loop time of 102.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.845 ns/day, 28.403 hours/ns, 9.780 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 | 101.1 | 101.1 | 101.1 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23334 | 0.23334 | 0.23334 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.69064 | 0.69064 | 0.69064 | 0.0 | 0.68 Other | | 0.2245 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425286 ave 425286 max 425286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425286 Ave neighs/atom = 212.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934659331229, Press = 0.536129337062452 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 244.72608 -7609.2202 0 -7545.9852 -395.2326 24003.107 103000 251.41933 -7607.91 0 -7542.9455 -84.054205 24001.21 Loop time of 97.4428 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.067 hours/ns, 10.262 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.527 | 96.527 | 96.527 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21984 | 0.21984 | 0.21984 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.6003 | 0.6003 | 0.6003 | 0.0 | 0.62 Other | | 0.09566 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425116 ave 425116 max 425116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425116 Ave neighs/atom = 212.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.950234701814, Press = 0.482312307632303 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 251.41933 -7607.91 0 -7542.9455 -84.054205 24001.21 104000 247.61004 -7608.8965 0 -7544.9163 239.93052 23993.853 Loop time of 98.6678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.408 hours/ns, 10.135 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.728 | 97.728 | 97.728 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25004 | 0.25004 | 0.25004 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.60666 | 0.60666 | 0.60666 | 0.0 | 0.61 Other | | 0.08284 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425450 ave 425450 max 425450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425450 Ave neighs/atom = 212.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.962854533858, Press = 0.433866751793031 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 247.61004 -7608.8965 0 -7544.9163 239.93052 23993.853 105000 245.92386 -7609.8389 0 -7546.2944 208.20867 23991.923 Loop time of 96.9824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.940 hours/ns, 10.311 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.877 | 95.877 | 95.877 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27394 | 0.27394 | 0.27394 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.73318 | 0.73318 | 0.73318 | 0.0 | 0.76 Other | | 0.09806 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425863 ave 425863 max 425863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425863 Ave neighs/atom = 212.931 Neighbor list builds = 0 Dangerous builds = 0 23996.2584225005 ALL DONE Total wall time: 4:53:30