LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -13440 0 -13267.791 2768.9257 66430.123 1000 330.42038 -13244.952 0 -13074.154 -1360.2545 67722.626 Loop time of 19.5419 on 1 procs for 1000 steps with 4000 atoms Performance: 4.421 ns/day, 5.428 hours/ns, 51.172 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.224 | 19.224 | 19.224 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065972 | 0.065972 | 0.065972 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21789 | 0.21789 | 0.21789 | 0.0 | 1.12 Other | | 0.03359 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 330.42038 -13244.952 0 -13074.154 -1360.2545 67722.626 2000 324.33458 -13259.256 0 -13091.604 1077.7256 67411.796 Loop time of 20.0579 on 1 procs for 1000 steps with 4000 atoms Performance: 4.308 ns/day, 5.572 hours/ns, 49.856 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.798 | 19.798 | 19.798 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050604 | 0.050604 | 0.050604 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19129 | 0.19129 | 0.19129 | 0.0 | 0.95 Other | | 0.0179 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 404850 ave 404850 max 404850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404850 Ave neighs/atom = 101.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 324.33458 -13259.256 0 -13091.604 1077.7256 67411.796 3000 341.82135 -13255.855 0 -13079.163 -445.77082 67577.899 Loop time of 22.2067 on 1 procs for 1000 steps with 4000 atoms Performance: 3.891 ns/day, 6.169 hours/ns, 45.032 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 | 20.107 | 20.107 | 20.107 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067153 | 0.067153 | 0.067153 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16925 | 0.16925 | 0.16925 | 0.0 | 0.83 Other | | 0.0191 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412722 ave 412722 max 412722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412722 Ave neighs/atom = 103.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 258.27676 -13301.74 0 -13168.233 -614.99851 67303.626 4000 253.82696 -13306.951 0 -13175.745 -514.19125 67274.42 Loop time of 20.7124 on 1 procs for 1000 steps with 4000 atoms Performance: 4.171 ns/day, 5.753 hours/ns, 48.280 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.4 | 20.4 | 20.4 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066621 | 0.066621 | 0.066621 | 0.0 | 0.32 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19742 | 0.19742 | 0.19742 | 0.0 | 0.95 Other | | 0.04795 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412797 ave 412797 max 412797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412797 Ave neighs/atom = 103.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 253.82696 -13306.951 0 -13175.745 -514.19125 67274.42 5000 253.76977 -13301.344 0 -13170.168 232.71264 67224.888 Loop time of 23.959 on 1 procs for 1000 steps with 4000 atoms Performance: 3.606 ns/day, 6.655 hours/ns, 41.738 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.564 | 23.564 | 23.564 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073982 | 0.073982 | 0.073982 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28764 | 0.28764 | 0.28764 | 0.0 | 1.20 Other | | 0.0337 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413252 ave 413252 max 413252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413252 Ave neighs/atom = 103.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.92395760594, Press = -482.836619021194 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 253.76977 -13301.344 0 -13170.168 232.71264 67224.888 6000 250.67697 -13304.089 0 -13174.511 1239.5532 67127.222 Loop time of 25.7487 on 1 procs for 1000 steps with 4000 atoms Performance: 3.356 ns/day, 7.152 hours/ns, 38.837 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.426 | 25.426 | 25.426 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076509 | 0.076509 | 0.076509 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22663 | 0.22663 | 0.22663 | 0.0 | 0.88 Other | | 0.01949 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412856 ave 412856 max 412856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412856 Ave neighs/atom = 103.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.890722038339, Press = -21.5170665184177 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 250.67697 -13304.089 0 -13174.511 1239.5532 67127.222 7000 252.06579 -13302.467 0 -13172.171 323.34038 67215.595 Loop time of 18.936 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.260 hours/ns, 52.809 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.608 | 18.608 | 18.608 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 0.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19261 | 0.19261 | 0.19261 | 0.0 | 1.02 Other | | 0.02755 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413926 ave 413926 max 413926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413926 Ave neighs/atom = 103.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.319308400454, Press = -1.25628102271558 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 252.06579 -13302.467 0 -13172.171 323.34038 67215.595 8000 254.37179 -13303.67 0 -13172.183 -257.1487 67272.251 Loop time of 21.5507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.009 ns/day, 5.986 hours/ns, 46.402 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.077 | 21.077 | 21.077 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.32734 | 0.32734 | 0.32734 | 0.0 | 1.52 Other | | 0.03455 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412643 ave 412643 max 412643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412643 Ave neighs/atom = 103.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932887868394, Press = -5.57605654964504 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 254.37179 -13303.67 0 -13172.183 -257.1487 67272.251 9000 249.0885 -13305.567 0 -13176.81 8.9979765 67227.51 Loop time of 19.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 4.365 ns/day, 5.499 hours/ns, 50.518 timesteps/s 57.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.442 | 19.442 | 19.442 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031822 | 0.031822 | 0.031822 | 0.0 | 0.16 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.25724 | 0.25724 | 0.25724 | 0.0 | 1.30 Other | | 0.06415 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412403 ave 412403 max 412403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412403 Ave neighs/atom = 103.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.807968020719, Press = -6.77092057931762 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 249.0885 -13305.567 0 -13176.81 8.9979765 67227.51 10000 254.58671 -13302.815 0 -13171.216 489.53416 67200.12 Loop time of 17.6479 on 1 procs for 1000 steps with 4000 atoms Performance: 4.896 ns/day, 4.902 hours/ns, 56.664 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.398 | 17.398 | 17.398 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064939 | 0.064939 | 0.064939 | 0.0 | 0.37 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.16629 | 0.16629 | 0.16629 | 0.0 | 0.94 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413130 ave 413130 max 413130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413130 Ave neighs/atom = 103.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.607685086969, Press = -0.953630240413615 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 254.58671 -13302.815 0 -13171.216 489.53416 67200.12 11000 254.34187 -13301.011 0 -13169.539 -855.95765 67329.866 Loop time of 17.4584 on 1 procs for 1000 steps with 4000 atoms Performance: 4.949 ns/day, 4.850 hours/ns, 57.279 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 | 17.191 | 17.191 | 17.191 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080564 | 0.080564 | 0.080564 | 0.0 | 0.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.87 Other | | 0.03426 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 413673 ave 413673 max 413673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413673 Ave neighs/atom = 103.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.58920567729, Press = 1.74758616036935 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 254.34187 -13301.011 0 -13169.539 -855.95765 67329.866 12000 251.82499 -13303.795 0 -13173.624 -1108.5163 67337.712 Loop time of 14.5901 on 1 procs for 1000 steps with 4000 atoms Performance: 5.922 ns/day, 4.053 hours/ns, 68.540 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.378 | 14.378 | 14.378 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033875 | 0.033875 | 0.033875 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14796 | 0.14796 | 0.14796 | 0.0 | 1.01 Other | | 0.03053 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412113 ave 412113 max 412113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412113 Ave neighs/atom = 103.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887146024923, Press = -5.1083747080069 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 251.82499 -13303.795 0 -13173.624 -1108.5163 67337.712 13000 260.57093 -13301.397 0 -13166.705 -207.35786 67279.705 Loop time of 14.7585 on 1 procs for 1000 steps with 4000 atoms Performance: 5.854 ns/day, 4.100 hours/ns, 67.757 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.552 | 14.552 | 14.552 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036187 | 0.036187 | 0.036187 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15117 | 0.15117 | 0.15117 | 0.0 | 1.02 Other | | 0.01881 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412875 ave 412875 max 412875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412875 Ave neighs/atom = 103.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.035365231633, Press = -5.13781194611868 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 260.57093 -13301.397 0 -13166.705 -207.35786 67279.705 14000 251.3564 -13304.473 0 -13174.544 622.67132 67179.02 Loop time of 14.4242 on 1 procs for 1000 steps with 4000 atoms Performance: 5.990 ns/day, 4.007 hours/ns, 69.328 timesteps/s 80.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.217 | 14.217 | 14.217 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045713 | 0.045713 | 0.045713 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13718 | 0.13718 | 0.13718 | 0.0 | 0.91 Other | | 0.03014 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409399 ave 409399 max 409399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409399 Ave neighs/atom = 102.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821999921485, Press = 2.39851419779329 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 300.62343 -13279.546 0 -13124.15 430.53656 67363.121 15000 285.11422 -13278.237 0 -13130.858 644.4239 67330.038 Loop time of 15.6674 on 1 procs for 1000 steps with 4000 atoms Performance: 5.515 ns/day, 4.352 hours/ns, 63.827 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.467 | 15.467 | 15.467 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061566 | 0.061566 | 0.061566 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.77 Other | | 0.01717 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410351 ave 410351 max 410351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410351 Ave neighs/atom = 102.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.01681830994, Press = -0.761047826270512 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 285.11422 -13278.237 0 -13130.858 644.4239 67330.038 16000 294.12403 -13278.028 0 -13125.992 -19.517671 67397.802 Loop time of 15.5345 on 1 procs for 1000 steps with 4000 atoms Performance: 5.562 ns/day, 4.315 hours/ns, 64.373 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.347 | 15.347 | 15.347 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033382 | 0.033382 | 0.033382 | 0.0 | 0.21 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13734 | 0.13734 | 0.13734 | 0.0 | 0.88 Other | | 0.0169 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409860 ave 409860 max 409860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409860 Ave neighs/atom = 102.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.137901686734, Press = -3.14136124218411 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 294.12403 -13278.028 0 -13125.992 -19.517671 67397.802 17000 291.69282 -13279.988 0 -13129.208 -1550.2778 67531.356 Loop time of 15.3634 on 1 procs for 1000 steps with 4000 atoms Performance: 5.624 ns/day, 4.268 hours/ns, 65.090 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.114 | 15.114 | 15.114 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071775 | 0.071775 | 0.071775 | 0.0 | 0.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15582 | 0.15582 | 0.15582 | 0.0 | 1.01 Other | | 0.02176 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409931 ave 409931 max 409931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409931 Ave neighs/atom = 102.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.034261123821, Press = -0.28802551915952 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 291.69282 -13279.988 0 -13129.208 -1550.2778 67531.356 18000 293.84659 -13281.674 0 -13129.782 -569.03786 67428.719 Loop time of 14.9555 on 1 procs for 1000 steps with 4000 atoms Performance: 5.777 ns/day, 4.154 hours/ns, 66.865 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.764 | 14.764 | 14.764 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034787 | 0.034787 | 0.034787 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.85 Other | | 0.02938 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408134 ave 408134 max 408134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408134 Ave neighs/atom = 102.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.045675097716, Press = 1.91891185233068 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 293.84659 -13281.674 0 -13129.782 -569.03786 67428.719 19000 292.87415 -13277.679 0 -13126.289 216.32882 67379.419 Loop time of 15.1465 on 1 procs for 1000 steps with 4000 atoms Performance: 5.704 ns/day, 4.207 hours/ns, 66.022 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.896 | 14.896 | 14.896 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056955 | 0.056955 | 0.056955 | 0.0 | 0.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17604 | 0.17604 | 0.17604 | 0.0 | 1.16 Other | | 0.01769 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409961 ave 409961 max 409961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409961 Ave neighs/atom = 102.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.018093075817, Press = 1.90428841128088 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 292.87415 -13277.679 0 -13126.289 216.32882 67379.419 20000 292.65349 -13280.63 0 -13129.355 284.50732 67359.677 Loop time of 13.8389 on 1 procs for 1000 steps with 4000 atoms Performance: 6.243 ns/day, 3.844 hours/ns, 72.260 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.648 | 13.648 | 13.648 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03672 | 0.03672 | 0.03672 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13644 | 0.13644 | 0.13644 | 0.0 | 0.99 Other | | 0.01785 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410026 ave 410026 max 410026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410026 Ave neighs/atom = 102.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.058206289005, Press = 0.358177830994506 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 292.65349 -13280.63 0 -13129.355 284.50732 67359.677 21000 290.63552 -13279.663 0 -13129.43 2.4892279 67391.806 Loop time of 12.5242 on 1 procs for 1000 steps with 4000 atoms Performance: 6.899 ns/day, 3.479 hours/ns, 79.845 timesteps/s 91.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.323 | 12.323 | 12.323 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033464 | 0.033464 | 0.033464 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15128 | 0.15128 | 0.15128 | 0.0 | 1.21 Other | | 0.01648 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410223 ave 410223 max 410223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410223 Ave neighs/atom = 102.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.178617511497, Press = 0.757171018397441 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 290.63552 -13279.663 0 -13129.43 2.4892279 67391.806 22000 296.00196 -13282.742 0 -13129.735 434.8555 67342.251 Loop time of 13.1885 on 1 procs for 1000 steps with 4000 atoms Performance: 6.551 ns/day, 3.663 hours/ns, 75.824 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.016 | 13.016 | 13.016 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033261 | 0.033261 | 0.033261 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.93 Other | | 0.01662 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409910 ave 409910 max 409910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409910 Ave neighs/atom = 102.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.255083804588, Press = 1.92994340303023 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 296.00196 -13282.742 0 -13129.735 434.8555 67342.251 23000 288.38611 -13281.819 0 -13132.749 1597.2863 67225.576 Loop time of 12.873 on 1 procs for 1000 steps with 4000 atoms Performance: 6.712 ns/day, 3.576 hours/ns, 77.682 timesteps/s 94.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.676 | 12.676 | 12.676 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034882 | 0.034882 | 0.034882 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14521 | 0.14521 | 0.14521 | 0.0 | 1.13 Other | | 0.01732 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410360 ave 410360 max 410360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410360 Ave neighs/atom = 102.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.297305306716, Press = -0.998667254966197 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 288.38611 -13281.819 0 -13132.749 1597.2863 67225.576 24000 291.71552 -13279.073 0 -13128.282 153.55733 67380.852 Loop time of 12.8368 on 1 procs for 1000 steps with 4000 atoms Performance: 6.731 ns/day, 3.566 hours/ns, 77.901 timesteps/s 90.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.655 | 12.655 | 12.655 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033562 | 0.033562 | 0.033562 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13091 | 0.13091 | 0.13091 | 0.0 | 1.02 Other | | 0.01699 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411451 ave 411451 max 411451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411451 Ave neighs/atom = 102.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.251035703831, Press = -1.69565447570747 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 291.71552 -13279.073 0 -13128.282 153.55733 67380.852 25000 288.90119 -13280.596 0 -13131.26 -505.57296 67427.642 Loop time of 11.8846 on 1 procs for 1000 steps with 4000 atoms Performance: 7.270 ns/day, 3.301 hours/ns, 84.142 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.718 | 11.718 | 11.718 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03266 | 0.03266 | 0.03266 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11727 | 0.11727 | 0.11727 | 0.0 | 0.99 Other | | 0.0166 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409756 ave 409756 max 409756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409756 Ave neighs/atom = 102.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.218462842127, Press = -0.335163930321397 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 288.90119 -13280.596 0 -13131.26 -505.57296 67427.642 26000 296.88287 -13280.873 0 -13127.411 -590.5001 67429.793 Loop time of 12.3149 on 1 procs for 1000 steps with 4000 atoms Performance: 7.016 ns/day, 3.421 hours/ns, 81.203 timesteps/s 92.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.117 | 12.117 | 12.117 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033388 | 0.033388 | 0.033388 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1477 | 0.1477 | 0.1477 | 0.0 | 1.20 Other | | 0.01665 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409692 ave 409692 max 409692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409692 Ave neighs/atom = 102.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.23457838584, Press = 0.575213628094951 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 296.88287 -13280.873 0 -13127.411 -590.5001 67429.793 27000 290.3719 -13280.683 0 -13130.586 204.01313 67369.017 Loop time of 13.0372 on 1 procs for 1000 steps with 4000 atoms Performance: 6.627 ns/day, 3.621 hours/ns, 76.704 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05289 | 0.05289 | 0.05289 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13944 | 0.13944 | 0.13944 | 0.0 | 1.07 Other | | 0.01665 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409755 ave 409755 max 409755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409755 Ave neighs/atom = 102.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.266484588146, Press = 2.33803092707406 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 290.3719 -13280.683 0 -13130.586 204.01313 67369.017 28000 297.10211 -13278.561 0 -13124.985 1850.4564 67229.913 Loop time of 13.7623 on 1 procs for 1000 steps with 4000 atoms Performance: 6.278 ns/day, 3.823 hours/ns, 72.662 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.552 | 13.552 | 13.552 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046262 | 0.046262 | 0.046262 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 1.06 Other | | 0.01753 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410295 ave 410295 max 410295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410295 Ave neighs/atom = 102.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.322982623135, Press = 1.83017145881325 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 297.10211 -13278.561 0 -13124.985 1850.4564 67229.913 29000 295.74673 -13282.445 0 -13129.57 854.6086 67296.377 Loop time of 11.6999 on 1 procs for 1000 steps with 4000 atoms Performance: 7.385 ns/day, 3.250 hours/ns, 85.471 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.534 | 11.534 | 11.534 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032993 | 0.032993 | 0.032993 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11639 | 0.11639 | 0.11639 | 0.0 | 0.99 Other | | 0.01628 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411134 ave 411134 max 411134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411134 Ave neighs/atom = 102.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.32880257844, Press = -0.257312733965201 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 295.74673 -13282.445 0 -13129.57 854.6086 67296.377 30000 292.61116 -13281.425 0 -13130.171 346.89474 67345.408 Loop time of 12.1607 on 1 procs for 1000 steps with 4000 atoms Performance: 7.105 ns/day, 3.378 hours/ns, 82.232 timesteps/s 92.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.995 | 11.995 | 11.995 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032372 | 0.032372 | 0.032372 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11722 | 0.11722 | 0.11722 | 0.0 | 0.96 Other | | 0.01657 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411222 ave 411222 max 411222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411222 Ave neighs/atom = 102.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.253569679939, Press = -0.45470937648295 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 292.61116 -13281.425 0 -13130.171 346.89474 67345.408 31000 292.5956 -13282.927 0 -13131.681 -648.06903 67425.51 Loop time of 11.601 on 1 procs for 1000 steps with 4000 atoms Performance: 7.448 ns/day, 3.222 hours/ns, 86.200 timesteps/s 94.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.439 | 11.439 | 11.439 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031866 | 0.031866 | 0.031866 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11411 | 0.11411 | 0.11411 | 0.0 | 0.98 Other | | 0.01636 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410074 ave 410074 max 410074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410074 Ave neighs/atom = 102.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.23311610001, Press = -0.697533955357872 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 292.5956 -13282.927 0 -13131.681 -648.06903 67425.51 32000 290.15166 -13281.89 0 -13131.907 -794.47786 67448.128 Loop time of 12.501 on 1 procs for 1000 steps with 4000 atoms Performance: 6.911 ns/day, 3.472 hours/ns, 79.994 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.321 | 12.321 | 12.321 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034517 | 0.034517 | 0.034517 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12776 | 0.12776 | 0.12776 | 0.0 | 1.02 Other | | 0.01795 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410099 ave 410099 max 410099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410099 Ave neighs/atom = 102.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.170481117352, Press = 0.340652263035839 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 290.15166 -13281.89 0 -13131.907 -794.47786 67448.128 33000 291.31434 -13275.804 0 -13125.22 69.86588 67409.058 Loop time of 11.8702 on 1 procs for 1000 steps with 4000 atoms Performance: 7.279 ns/day, 3.297 hours/ns, 84.245 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.689 | 11.689 | 11.689 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034864 | 0.034864 | 0.034864 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12786 | 0.12786 | 0.12786 | 0.0 | 1.08 Other | | 0.01808 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408852 ave 408852 max 408852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408852 Ave neighs/atom = 102.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.200938482339, Press = 0.907066478686003 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 291.31434 -13275.804 0 -13125.22 69.86588 67409.058 34000 287.5952 -13281.829 0 -13133.168 1405.0907 67252.526 Loop time of 11.6559 on 1 procs for 1000 steps with 4000 atoms Performance: 7.413 ns/day, 3.238 hours/ns, 85.793 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.476 | 11.476 | 11.476 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034383 | 0.034383 | 0.034383 | 0.0 | 0.29 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12775 | 0.12775 | 0.12775 | 0.0 | 1.10 Other | | 0.01814 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409860 ave 409860 max 409860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409860 Ave neighs/atom = 102.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.197286437027, Press = 1.44704125259275 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 287.5952 -13281.829 0 -13133.168 1405.0907 67252.526 35000 300.24289 -13283.394 0 -13128.195 721.89215 67311.11 Loop time of 11.6144 on 1 procs for 1000 steps with 4000 atoms Performance: 7.439 ns/day, 3.226 hours/ns, 86.100 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.434 | 11.434 | 11.434 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033889 | 0.033889 | 0.033889 | 0.0 | 0.29 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.12844 | 0.12844 | 0.12844 | 0.0 | 1.11 Other | | 0.01791 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411169 ave 411169 max 411169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411169 Ave neighs/atom = 102.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.176684956918, Press = -0.264300568638949 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 300.24289 -13283.394 0 -13128.195 721.89215 67311.11 36000 286.45986 -13285.232 0 -13137.157 -472.45409 67400.304 Loop time of 11.6112 on 1 procs for 1000 steps with 4000 atoms Performance: 7.441 ns/day, 3.225 hours/ns, 86.124 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.43 | 11.43 | 11.43 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034469 | 0.034469 | 0.034469 | 0.0 | 0.30 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 1.10 Other | | 0.01811 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411597 ave 411597 max 411597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411597 Ave neighs/atom = 102.899 Neighbor list builds = 0 Dangerous builds = 0 67385.0628709218 ALL DONE Total wall time: 0:09:13