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 1866.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 518.587 hours/ns, 0.536 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1854.7 | 1854.7 | 1854.7 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3384 | 1.3384 | 1.3384 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 9.7453 | 9.7453 | 9.7453 | 0.0 | 0.52 Other | | 1.172 | | | 0.06 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 2102.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.041 ns/day, 584.133 hours/ns, 0.476 timesteps/s 20.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2087.9 | 2087.9 | 2087.9 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6209 | 1.6209 | 1.6209 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 10.789 | 10.789 | 10.789 | 0.0 | 0.51 Other | | 2.616 | | | 0.12 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 2098.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.041 ns/day, 583.027 hours/ns, 0.476 timesteps/s 20.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2084.4 | 2084.4 | 2084.4 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3674 | 1.3674 | 1.3674 | 0.0 | 0.07 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 10.776 | 10.776 | 10.776 | 0.0 | 0.51 Other | | 2.316 | | | 0.11 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 1938.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 538.576 hours/ns, 0.516 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1925.4 | 1925.4 | 1925.4 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5296 | 1.5296 | 1.5296 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 9.9947 | 9.9947 | 9.9947 | 0.0 | 0.52 Other | | 1.974 | | | 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: 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 1879.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 522.179 hours/ns, 0.532 timesteps/s 23.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1866.7 | 1866.7 | 1866.7 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5682 | 1.5682 | 1.5682 | 0.0 | 0.08 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 10.427 | 10.427 | 10.427 | 0.0 | 0.55 Other | | 1.13 | | | 0.06 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 1780.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.049 ns/day, 494.535 hours/ns, 0.562 timesteps/s 24.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1767.9 | 1767.9 | 1767.9 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81632 | 0.81632 | 0.81632 | 0.0 | 0.05 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 9.4064 | 9.4064 | 9.4064 | 0.0 | 0.53 Other | | 2.195 | | | 0.12 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 1874.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 520.759 hours/ns, 0.533 timesteps/s 23.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1862.4 | 1862.4 | 1862.4 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99299 | 0.99299 | 0.99299 | 0.0 | 0.05 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 10.054 | 10.054 | 10.054 | 0.0 | 0.54 Other | | 1.263 | | | 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: 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 1974.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.044 ns/day, 548.562 hours/ns, 0.506 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1962.1 | 1962.1 | 1962.1 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98095 | 0.98095 | 0.98095 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 9.5266 | 9.5266 | 9.5266 | 0.0 | 0.48 Other | | 2.239 | | | 0.11 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 1918.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 532.900 hours/ns, 0.521 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1906.3 | 1906.3 | 1906.3 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5943 | 1.5943 | 1.5943 | 0.0 | 0.08 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 8.3848 | 8.3848 | 8.3848 | 0.0 | 0.44 Other | | 2.198 | | | 0.11 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 1897.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.046 ns/day, 527.157 hours/ns, 0.527 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1884.7 | 1884.7 | 1884.7 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1588 | 1.1588 | 1.1588 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 10.236 | 10.236 | 10.236 | 0.0 | 0.54 Other | | 1.671 | | | 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 1904.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 529.114 hours/ns, 0.525 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1893.1 | 1893.1 | 1893.1 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1461 | 1.1461 | 1.1461 | 0.0 | 0.06 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 8.8544 | 8.8544 | 8.8544 | 0.0 | 0.46 Other | | 1.717 | | | 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 1853.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.047 ns/day, 514.878 hours/ns, 0.540 timesteps/s 23.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1841.9 | 1841.9 | 1841.9 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63403 | 0.63403 | 0.63403 | 0.0 | 0.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 9.2178 | 9.2178 | 9.2178 | 0.0 | 0.50 Other | | 1.821 | | | 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: 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 1975.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.044 ns/day, 548.676 hours/ns, 0.506 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1964.3 | 1964.3 | 1964.3 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78623 | 0.78623 | 0.78623 | 0.0 | 0.04 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 8.156 | 8.156 | 8.156 | 0.0 | 0.41 Other | | 2.011 | | | 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 2035.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.042 ns/day, 565.418 hours/ns, 0.491 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2014.8 | 2014.8 | 2014.8 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3112 | 1.3112 | 1.3112 | 0.0 | 0.06 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 18.125 | 18.125 | 18.125 | 0.0 | 0.89 Other | | 1.258 | | | 0.06 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 1925.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.045 ns/day, 534.975 hours/ns, 0.519 timesteps/s 22.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1912.7 | 1912.7 | 1912.7 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4344 | 1.4344 | 1.4344 | 0.0 | 0.07 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 9.9885 | 9.9885 | 9.9885 | 0.0 | 0.52 Other | | 1.833 | | | 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: 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 1968.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.044 ns/day, 546.731 hours/ns, 0.508 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1950.3 | 1950.3 | 1950.3 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9524 | 1.9524 | 1.9524 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 12.507 | 12.507 | 12.507 | 0.0 | 0.64 Other | | 3.517 6 | | | 0.11 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 1978.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.044 ns/day, 549.459 hours/ns, 0.506 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1949.7 | 1949.7 | 1949.7 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.3866 | 4.3866 | 4.3866 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 18.612 | 18.612 | 18.612 | 0.0 | 0.94 Other | | 5.356 | | | 0.27 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 1812.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.048 ns/day, 503.525 hours/ns, 0.552 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1798.8 | 1798.8 | 1798.8 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5585 | 1.5585 | 1.5585 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 10.207 | 10.207 | 10.207 | 0.0 | 0.56 Other | | 2.096 | | | 0.12 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 1673.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.052 ns/day, 464.968 hours/ns, 0.597 timesteps/s 25.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1661.2 | 1661.2 | 1661.2 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66827 | 0.66827 | 0.66827 | 0.0 | 0.04 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 10.518 | 10.518 | 10.518 | 0.0 | 0.63 Other | | 1.538 | | | 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: 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 1504.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 417.927 hours/ns, 0.665 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1493.3 | 1493.3 | 1493.3 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94668 | 0.94668 | 0.94668 | 0.0 | 0.06 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 8.5357 | 8.5357 | 8.5357 | 0.0 | 0.57 Other | | 1.793 | | | 0.12 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 1377.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.063 ns/day, 382.623 hours/ns, 0.726 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1369.4 | 1369.4 | 1369.4 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43116 | 0.43116 | 0.43116 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 6.4787 | 6.4787 | 6.4787 | 0.0 | 0.47 Other | | 1.139 | | | 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 1350.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.064 ns/day, 375.128 hours/ns, 0.740 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1341.4 | 1341.4 | 1341.4 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73822 | 0.73822 | 0.73822 | 0.0 | 0.05 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 6.8743 | 6.8743 | 6.8743 | 0.0 | 0.51 Other | | 1.494 | | | 0.11 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 1426.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.061 ns/day, 396.119 hours/ns, 0.701 timesteps/s 29.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1414.8 | 1414.8 | 1414.8 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.2268 | 2.2268 | 2.2268 | 0.0 | 0.16 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 7.087 | 7.087 | 7.087 | 0.0 | 0.50 Other | | 1.955 | | | 0.14 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 1490.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.058 ns/day, 413.915 hours/ns, 0.671 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1479.4 | 1479.4 | 1479.4 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93263 | 0.93263 | 0.93263 | 0.0 | 0.06 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 8.3232 | 8.3232 | 8.3232 | 0.0 | 0.56 Other | | | | | 0.06 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 1348.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.064 ns/day, 374.668 hours/ns, 0.741 timesteps/s 29.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1335.6 | 1335.6 | 1335.6 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.6953 | 3.6953 | 3.6953 | 0.0 | 0.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 8.2008 | 8.2008 | 8.2008 | 0.0 | 0.61 Other | | 1.284 | | | 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: 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 1348.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.064 ns/day, 374.677 hours/ns, 0.741 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1339.4 | 1339.4 | 1339.4 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0435 | 1.0435 | 1.0435 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 7.3181 | 7.3181 | 7.3181 | 0.0 | 0.54 Other | | 1.06 | | | 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: 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 1337.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.065 ns/day, 371.492 hours/ns, 0.748 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1327.5 | 1327.5 | 1327.5 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4674 | 1.4674 | 1.4674 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 7.4142 | 7.4142 | 7.4142 | 0.0 | 0.55 Other | | 0.9678 | | | 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: 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 1288.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.067 ns/day, 357.853 hours/ns, 0.776 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1280.2 | 1280.2 | 1280.2 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91228 | 0.91228 | 0.91228 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 6.3355 | 6.3355 | 6.3355 | 0.0 | 0.49 Other | | 0.8367 | | | 0.06 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 1297.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.067 ns/day, 360.365 hours/ns, 0.771 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1288.2 | 1288.2 | 1288.2 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88477 | 0.88477 | 0.88477 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 7.0191 | 7.0191 | 7.0191 | 0.0 | 0.54 Other | | 1.206 | | | 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 1308.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.066 ns/day, 363.549 hours/ns, 0.764 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 | 1299.5 | 1299.5 | 1299.5 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3003 | 1.3003 | 1.3003 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 6.8302 | 6.8302 | 6.8302 | 0.0 | 0.52 Other | | 1.179 | | | 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 1253.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.069 ns/day, 348.206 hours/ns, 0.798 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1244 | 1244 | 1244 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1939 | 1.1939 | 1.1939 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 7.5713 | 7.5713 | 7.5713 | 0.0 | 0.60 Other | | 0.7739 | | | 0.06 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 1212.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.071 ns/day, 336.939 hours/ns, 0.824 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1204.5 | 1204.5 | 1204.5 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69832 | 0.69832 | 0.69832 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 6.7898 | 6.7898 | 6.7898 | 0.0 | 0.56 Other | | 0.9589 | | | 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: 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 1117.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.077 ns/day, 310.500 hours/ns, 0.895 timesteps/s 35.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1109.3 | 1109.3 | 1109.3 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58827 | 0.58827 | 0.58827 | 0.0 | 0.05 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 6.7671 | 6.7671 | 6.7671 | 0.0 | 0.61 Other | | 1.126 | | | 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: 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 1087.58 on 1 procs for 1000 steps with 8000 atoms Performance: 0.079 ns/day, 302.105 hours/ns, 0.919 timesteps/s 38.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1075.3 | 1075.3 | 1075.3 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.325 | 1.325 | 1.325 | 0.0 | 0.12 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 9.7833 | 9.7833 | 9.7833 | 0.0 | 0.90 Other | | 1.179 | | | 0.11 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: 14:49:15