LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.17798 5.17798 5.17798 Created orthogonal box = (0 0 0) to (51.7798 51.7798 51.7798) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.59552 ghost atom cutoff = 5.59552 binsize = 2.79776, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -28711.016 0 -28366.555 2650.207 138828.98 1000 336.7596 -28340.514 0 -27992.321 -38.665211 139648.52 Loop time of 46.4717 on 1 procs for 1000 steps with 8000 atoms Performance: 1.859 ns/day, 12.909 hours/ns, 21.518 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.142 | 46.142 | 46.142 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046147 | 0.046147 | 0.046147 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24323 | 0.24323 | 0.24323 | 0.0 | 0.52 Other | | 0.04077 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 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) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 336.7596 -28340.514 0 -27992.321 -38.665211 139648.52 2000 334.81836 -28373.942 0 -28027.756 -344.93834 139671.24 Loop time of 41.2276 on 1 procs for 1000 steps with 8000 atoms Performance: 2.096 ns/day, 11.452 hours/ns, 24.256 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.98 | 40.98 | 40.98 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028034 | 0.028034 | 0.028034 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19262 | 0.19262 | 0.19262 | 0.0 | 0.47 Other | | 0.02683 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295702 ave 295702 max 295702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295702 Ave neighs/atom = 36.9627 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) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 334.81836 -28373.942 0 -28027.756 -344.93834 139671.24 3000 353.21979 -28376.509 0 -28011.297 210.01 139603.63 Loop time of 39.4466 on 1 procs for 1000 steps with 8000 atoms Performance: 2.190 ns/day, 10.957 hours/ns, 25.351 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.196 | 39.196 | 39.196 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035291 | 0.035291 | 0.035291 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18487 | 0.18487 | 0.18487 | 0.0 | 0.47 Other | | 0.0302 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294008 ave 294008 max 294008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294008 Ave neighs/atom = 36.751 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) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 353.21979 -28376.509 0 -28011.297 210.01 139603.63 4000 324.50401 -28355.359 0 -28019.838 567.81008 139524.73 Loop time of 37.7125 on 1 procs for 1000 steps with 8000 atoms Performance: 2.291 ns/day, 10.476 hours/ns, 26.516 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.48 | 37.48 | 37.48 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024325 | 0.024325 | 0.024325 | 0.0 | 0.06 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1749 | 0.1749 | 0.1749 | 0.0 | 0.46 Other | | 0.03345 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294608 ave 294608 max 294608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294608 Ave neighs/atom = 36.826 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) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 324.50401 -28355.359 0 -28019.838 567.81008 139524.73 5000 338.2314 -28369.077 0 -28019.362 -347.00717 139664.25 Loop time of 37.7916 on 1 procs for 1000 steps with 8000 atoms Performance: 2.286 ns/day, 10.498 hours/ns, 26.461 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.418 | 37.418 | 37.418 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16531 | 0.16531 | 0.16531 | 0.0 | 0.44 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17535 | 0.17535 | 0.17535 | 0.0 | 0.46 Other | | 0.03295 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295614 ave 295614 max 295614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295614 Ave neighs/atom = 36.9517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.145398745109, Press = 541.13064222568 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 338.2314 -28369.077 0 -28019.362 -347.00717 139664.25 6000 331.27479 -28356.508 0 -28013.986 -1356.5963 139808.6 Loop time of 36.9259 on 1 procs for 1000 steps with 8000 atoms Performance: 2.340 ns/day, 10.257 hours/ns, 27.081 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.691 | 36.691 | 36.691 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024816 | 0.024816 | 0.024816 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1765 | 0.1765 | 0.1765 | 0.0 | 0.48 Other | | 0.03378 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294640 ave 294640 max 294640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294640 Ave neighs/atom = 36.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977076586796, Press = 7.71831768296989 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 331.27479 -28356.508 0 -28013.986 -1356.5963 139808.6 7000 326.09057 -28358.092 0 -28020.93 254.38147 139567.12 Loop time of 37.2629 on 1 procs for 1000 steps with 8000 atoms Performance: 2.319 ns/day, 10.351 hours/ns, 26.836 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.029 | 37.029 | 37.029 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024474 | 0.024474 | 0.024474 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17602 | 0.17602 | 0.17602 | 0.0 | 0.47 Other | | 0.03342 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294592 ave 294592 max 294592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294592 Ave neighs/atom = 36.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.11607298875, Press = 6.01922038623943 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 326.09057 -28358.092 0 -28020.93 254.38147 139567.12 8000 342.81492 -28365.86 0 -28011.405 313.44589 139583.35 Loop time of 37.5763 on 1 procs for 1000 steps with 8000 atoms Performance: 2.299 ns/day, 10.438 hours/ns, 26.613 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.339 | 37.339 | 37.339 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0245 | 0.0245 | 0.0245 | 0.0 | 0.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17942 | 0.17942 | 0.17942 | 0.0 | 0.48 Other | | 0.0336 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295598 ave 295598 max 295598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295598 Ave neighs/atom = 36.9498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.080096417013, Press = 11.6424677924334 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 342.81492 -28365.86 0 -28011.405 313.44589 139583.35 9000 338.41509 -28370.377 0 -28020.472 -114.92867 139624.95 Loop time of 37.5205 on 1 procs for 1000 steps with 8000 atoms Performance: 2.303 ns/day, 10.422 hours/ns, 26.652 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.285 | 37.285 | 37.285 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024452 | 0.024452 | 0.024452 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17802 | 0.17802 | 0.17802 | 0.0 | 0.47 Other | | 0.0332 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294702 ave 294702 max 294702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294702 Ave neighs/atom = 36.8377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.085916645619, Press = 9.26406119384727 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 338.41509 -28370.377 0 -28020.472 -114.92867 139624.95 10000 350.60999 -28376.623 0 -28014.109 -467.25544 139685.36 Loop time of 37.7345 on 1 procs for 1000 steps with 8000 atoms Performance: 2.290 ns/day, 10.482 hours/ns, 26.501 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.497 | 37.497 | 37.497 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024527 | 0.024527 | 0.024527 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17933 | 0.17933 | 0.17933 | 0.0 | 0.48 Other | | 0.03341 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294808 ave 294808 max 294808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294808 Ave neighs/atom = 36.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.143001698122, Press = 3.7869734953591 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 350.60999 -28376.623 0 -28014.109 -467.25544 139685.36 11000 342.43529 -28369.046 0 -28014.984 635.80545 139535.05 Loop time of 37.5268 on 1 procs for 1000 steps with 8000 atoms Performance: 2.302 ns/day, 10.424 hours/ns, 26.648 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.291 | 37.291 | 37.291 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024378 | 0.024378 | 0.024378 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1781 | 0.1781 | 0.1781 | 0.0 | 0.47 Other | | 0.03344 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294132 ave 294132 max 294132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294132 Ave neighs/atom = 36.7665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.108240976961, Press = 2.13309861588245 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 342.43529 -28369.046 0 -28014.984 635.80545 139535.05 12000 342.33899 -28377.919 0 -28023.957 974.35027 139466.81 Loop time of 37.6115 on 1 procs for 1000 steps with 8000 atoms Performance: 2.297 ns/day, 10.448 hours/ns, 26.588 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.374 | 37.374 | 37.374 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 0.06 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17913 | 0.17913 | 0.17913 | 0.0 | 0.48 Other | | 0.03389 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294896 ave 294896 max 294896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294896 Ave neighs/atom = 36.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119354453162, Press = 7.33717654500189 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 342.33899 -28377.919 0 -28023.957 974.35027 139466.81 13000 333.69795 -28360.844 0 -28015.817 -635.36627 139704.5 Loop time of 37.6436 on 1 procs for 1000 steps with 8000 atoms Performance: 2.295 ns/day, 10.457 hours/ns, 26.565 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.404 | 37.404 | 37.404 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024211 | 0.024211 | 0.024211 | 0.0 | 0.06 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17768 | 0.17768 | 0.17768 | 0.0 | 0.47 Other | | 0.0373 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295210 ave 295210 max 295210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295210 Ave neighs/atom = 36.9012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.975206620861, Press = 6.70936018200006 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 333.69795 -28360.844 0 -28015.817 -635.36627 139704.5 14000 335.29706 -28373.911 0 -28027.23 -534.45343 139686.08 Loop time of 37.5304 on 1 procs for 1000 steps with 8000 atoms Performance: 2.302 ns/day, 10.425 hours/ns, 26.645 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.293 | 37.293 | 37.293 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024488 | 0.024488 | 0.024488 | 0.0 | 0.07 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17928 | 0.17928 | 0.17928 | 0.0 | 0.48 Other | | 0.0333 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294634 ave 294634 max 294634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294634 Ave neighs/atom = 36.8293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872004167013, Press = 1.53687622064131 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 335.29706 -28373.911 0 -28027.23 -534.45343 139686.08 15000 344.98803 -28370.356 0 -28013.655 545.79735 139541.64 Loop time of 37.6142 on 1 procs for 1000 steps with 8000 atoms Performance: 2.297 ns/day, 10.448 hours/ns, 26.586 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.379 | 37.379 | 37.379 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024404 | 0.024404 | 0.024404 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1773 | 0.1773 | 0.1773 | 0.0 | 0.47 Other | | 0.03338 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294344 ave 294344 max 294344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294344 Ave neighs/atom = 36.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833735762244, Press = 1.63946315607508 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 344.98803 -28370.356 0 -28013.655 545.79735 139541.64 16000 328.08485 -28354.463 0 -28015.239 473.93931 139544.06 Loop time of 37.686 on 1 procs for 1000 steps with 8000 atoms Performance: 2.293 ns/day, 10.468 hours/ns, 26.535 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.453 | 37.453 | 37.453 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024439 | 0.024439 | 0.024439 | 0.0 | 0.06 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17486 | 0.17486 | 0.17486 | 0.0 | 0.46 Other | | 0.03093 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294230 ave 294230 max 294230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294230 Ave neighs/atom = 36.7788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.688514325775, Press = 0.191683549876197 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 305.38092 -28382.208 0 -28066.459 719.7223 139453.69 17000 311.34922 -28381.508 0 -28059.588 -596.87416 139645.52 Loop time of 36.8445 on 1 procs for 1000 steps with 8000 atoms Performance: 2.345 ns/day, 10.235 hours/ns, 27.141 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.608 | 36.608 | 36.608 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025291 | 0.025291 | 0.025291 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1809 | 0.1809 | 0.1809 | 0.0 | 0.49 Other | | 0.03014 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295342 ave 295342 max 295342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295342 Ave neighs/atom = 36.9177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.70787525437, Press = 4.19638127783342 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 311.34922 -28381.508 0 -28059.588 -596.87416 139645.52 18000 321.05419 -28385.003 0 -28053.049 96.177674 139557.54 Loop time of 36.5153 on 1 procs for 1000 steps with 8000 atoms Performance: 2.366 ns/day, 10.143 hours/ns, 27.386 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.278 | 36.278 | 36.278 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024935 | 0.024935 | 0.024935 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18215 | 0.18215 | 0.18215 | 0.0 | 0.50 Other | | 0.02992 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294408 ave 294408 max 294408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294408 Ave neighs/atom = 36.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.765803782494, Press = 7.27629163149325e-05 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 321.05419 -28385.003 0 -28053.049 96.177674 139557.54 19000 312.65035 -28385.316 0 -28062.05 65.840726 139551.34 Loop time of 36.8443 on 1 procs for 1000 steps with 8000 atoms Performance: 2.345 ns/day, 10.235 hours/ns, 27.141 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.61 | 36.61 | 36.61 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025014 | 0.025014 | 0.025014 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18072 | 0.18072 | 0.18072 | 0.0 | 0.49 Other | | 0.02893 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294374 ave 294374 max 294374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294374 Ave neighs/atom = 36.7968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879002905191, Press = 1.83555972978445 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 312.65035 -28385.316 0 -28062.05 65.840726 139551.34 20000 310.03237 -28381.74 0 -28061.181 -279.06582 139601.27 Loop time of 36.6877 on 1 procs for 1000 steps with 8000 atoms Performance: 2.355 ns/day, 10.191 hours/ns, 27.257 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.445 | 36.445 | 36.445 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034296 | 0.034296 | 0.034296 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18012 | 0.18012 | 0.18012 | 0.0 | 0.49 Other | | 0.02868 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294810 ave 294810 max 294810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294810 Ave neighs/atom = 36.8513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915449224169, Press = 0.675500646413957 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 310.03237 -28381.74 0 -28061.181 -279.06582 139601.27 21000 309.6554 -28383.198 0 -28063.029 530.04463 139485.33 Loop time of 36.0787 on 1 procs for 1000 steps with 8000 atoms Performance: 2.395 ns/day, 10.022 hours/ns, 27.717 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.813 | 35.813 | 35.813 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024251 | 0.024251 | 0.024251 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21408 | 0.21408 | 0.21408 | 0.0 | 0.59 Other | | 0.02745 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294866 ave 294866 max 294866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294866 Ave neighs/atom = 36.8582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942669380584, Press = 1.54505997347409 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 309.6554 -28383.198 0 -28063.029 530.04463 139485.33 22000 315.37288 -28381.715 0 -28055.634 -980.90562 139714.19 Loop time of 35.8099 on 1 procs for 1000 steps with 8000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.925 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.579 | 35.579 | 35.579 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024299 | 0.024299 | 0.024299 | 0.0 | 0.07 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17853 | 0.17853 | 0.17853 | 0.0 | 0.50 Other | | 0.02801 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294808 ave 294808 max 294808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294808 Ave neighs/atom = 36.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907347307611, Press = 1.4969298590373 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 315.37288 -28381.715 0 -28055.634 -980.90562 139714.19 23000 314.132 -28379.49 0 -28054.692 600.96589 139480.16 Loop time of 35.763 on 1 procs for 1000 steps with 8000 atoms Performance: 2.416 ns/day, 9.934 hours/ns, 27.962 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.53 | 35.53 | 35.53 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024051 | 0.024051 | 0.024051 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1806 | 0.1806 | 0.1806 | 0.0 | 0.50 Other | | 0.02844 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 293880 ave 293880 max 293880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293880 Ave neighs/atom = 36.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935206674881, Press = -0.0437266101783258 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 314.132 -28379.49 0 -28054.692 600.96589 139480.16 24000 310.1402 -28377.1 0 -28056.43 -255.72055 139606.74 Loop time of 35.9369 on 1 procs for 1000 steps with 8000 atoms Performance: 2.404 ns/day, 9.982 hours/ns, 27.827 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.706 | 35.706 | 35.706 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024314 | 0.024314 | 0.024314 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17898 | 0.17898 | 0.17898 | 0.0 | 0.50 Other | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292978 ave 292978 max 292978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292978 Ave neighs/atom = 36.6223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958879026318, Press = 1.62649567912485 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 262.74697 -28457.357 0 -28185.689 -355.39767 139477.53 25000 248.44405 -28442.785 0 -28185.906 -735.56861 139523.79 Loop time of 33.5613 on 1 procs for 1000 steps with 8000 atoms Performance: 2.574 ns/day, 9.323 hours/ns, 29.796 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.335 | 33.335 | 33.335 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023059 | 0.023059 | 0.023059 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17467 | 0.17467 | 0.17467 | 0.0 | 0.52 Other | | 0.02901 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292018 ave 292018 max 292018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292018 Ave neighs/atom = 36.5022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954105754733, Press = 1.54664979734945 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 248.44405 -28442.785 0 -28185.906 -735.56861 139523.79 26000 256.52747 -28446.565 0 -28181.328 -335.86305 139475.64 Loop time of 33.8732 on 1 procs for 1000 steps with 8000 atoms Performance: 2.551 ns/day, 9.409 hours/ns, 29.522 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.643 | 33.643 | 33.643 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022883 | 0.022883 | 0.022883 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17535 | 0.17535 | 0.17535 | 0.0 | 0.52 Other | | 0.03179 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292816 ave 292816 max 292816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292816 Ave neighs/atom = 36.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920483956218, Press = 0.710835403567113 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 256.52747 -28446.565 0 -28181.328 -335.86305 139475.64 27000 249.83337 -28448.287 0 -28189.972 -291.37254 139459.05 Loop time of 33.9811 on 1 procs for 1000 steps with 8000 atoms Performance: 2.543 ns/day, 9.439 hours/ns, 29.428 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.753 | 33.753 | 33.753 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023201 | 0.023201 | 0.023201 | 0.0 | 0.07 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17592 | 0.17592 | 0.17592 | 0.0 | 0.52 Other | | 0.02884 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292842 ave 292842 max 292842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292842 Ave neighs/atom = 36.6052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897594157556, Press = 0.478192356034885 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 249.83337 -28448.287 0 -28189.972 -291.37254 139459.05 28000 256.30249 -28445.618 0 -28180.613 -260.0104 139468.36 Loop time of 33.4401 on 1 procs for 1000 steps with 8000 atoms Performance: 2.584 ns/day, 9.289 hours/ns, 29.904 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.215 | 33.215 | 33.215 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022854 | 0.022854 | 0.022854 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17318 | 0.17318 | 0.17318 | 0.0 | 0.52 Other | | 0.02867 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292652 ave 292652 max 292652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292652 Ave neighs/atom = 36.5815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907757801808, Press = 0.314305156010698 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 256.30249 -28445.618 0 -28180.613 -260.0104 139468.36 29000 251.59706 -28447.468 0 -28187.328 -809.14547 139536.96 Loop time of 33.4991 on 1 procs for 1000 steps with 8000 atoms Performance: 2.579 ns/day, 9.305 hours/ns, 29.852 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.272 | 33.272 | 33.272 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 0.07 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.17552 | 0.17552 | 0.17552 | 0.0 | 0.52 Other | | 0.02859 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292888 ave 292888 max 292888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292888 Ave neighs/atom = 36.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93749986079, Press = -0.0263779184163029 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 251.59706 -28447.468 0 -28187.328 -809.14547 139536.96 30000 248.46548 -28441.424 0 -28184.523 -998.58973 139567.66 Loop time of 33.4212 on 1 procs for 1000 steps with 8000 atoms Performance: 2.585 ns/day, 9.284 hours/ns, 29.921 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.196 | 33.196 | 33.196 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022919 | 0.022919 | 0.022919 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17317 | 0.17317 | 0.17317 | 0.0 | 0.52 Other | | 0.0287 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292610 ave 292610 max 292610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292610 Ave neighs/atom = 36.5763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952665842858, Press = -0.282546522400316 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 248.46548 -28441.424 0 -28184.523 -998.58973 139567.66 31000 254.86084 -28446.962 0 -28183.448 -539.93498 139512.72 Loop time of 33.635 on 1 procs for 1000 steps with 8000 atoms Performance: 2.569 ns/day, 9.343 hours/ns, 29.731 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.41 | 33.41 | 33.41 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022913 | 0.022913 | 0.022913 | 0.0 | 0.07 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17326 | 0.17326 | 0.17326 | 0.0 | 0.52 Other | | 0.0287 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292530 ave 292530 max 292530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292530 Ave neighs/atom = 36.5662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.960879072937, Press = -0.243849453431582 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 254.86084 -28446.962 0 -28183.448 -539.93498 139512.72 32000 247.7498 -28444.179 0 -28188.017 -346.91584 139470.02 Loop time of 33.5706 on 1 procs for 1000 steps with 8000 atoms Performance: 2.574 ns/day, 9.325 hours/ns, 29.788 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.345 | 33.345 | 33.345 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17312 | 0.17312 | 0.17312 | 0.0 | 0.52 Other | | 0.02928 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292666 ave 292666 max 292666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292666 Ave neighs/atom = 36.5832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.978283673994, Press = -0.347342598041428 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 247.7498 -28444.179 0 -28188.017 -346.91584 139470.02 33000 254.75495 -28444.294 0 -28180.89 -126.70468 139448.24 Loop time of 33.6189 on 1 procs for 1000 steps with 8000 atoms Performance: 2.570 ns/day, 9.339 hours/ns, 29.745 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.394 | 33.394 | 33.394 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 0.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17345 | 0.17345 | 0.17345 | 0.0 | 0.52 Other | | 0.02847 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 293170 ave 293170 max 293170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293170 Ave neighs/atom = 36.6463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.980497403102, Press = -0.353512085715647 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.63 | 4.63 | 4.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 254.75495 -28444.294 0 -28180.89 -126.70468 139448.24 34000 253.18446 -28446.216 0 -28184.435 -21.754239 139426.12 Loop time of 33.3635 on 1 procs for 1000 steps with 8000 atoms Performance: 2.590 ns/day, 9.268 hours/ns, 29.973 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.138 | 33.138 | 33.138 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023104 | 0.023104 | 0.023104 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17385 | 0.17385 | 0.17385 | 0.0 | 0.52 Other | | 0.02888 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292938 ave 292938 max 292938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292938 Ave neighs/atom = 36.6172 Neighbor list builds = 0 Dangerous builds = 0 139424.239826176 ALL DONE Total wall time: 0:19:37