LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.87554 2.87554 2.87554 Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.0535 ghost atom cutoff = 11.0535 binsize = 5.52675, bins = 6 6 6 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) = 6.214 | 6.214 | 6.214 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -7748.8679 0 -7662.7849 3867.0044 23777.153 1000 319.03052 -7659.4774 0 -7577.0428 1667.1806 23990.118 Loop time of 550.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 152.892 hours/ns, 1.817 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 547.29 | 547.29 | 547.29 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70889 | 0.70889 | 0.70889 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.728 | 1.728 | 1.728 | 0.0 | 0.31 Other | | 0.6873 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736707 ave 736707 max 736707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736707 Ave neighs/atom = 368.353 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) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 319.03052 -7659.4774 0 -7577.0428 1667.1806 23990.118 2000 335.06713 -7660.3248 0 -7573.7465 -1884.327 24033.927 Loop time of 540.454 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 150.126 hours/ns, 1.850 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.19 | 537.19 | 537.19 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94342 | 0.94342 | 0.94342 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.9399 | 1.9399 | 1.9399 | 0.0 | 0.36 Other | | 0.3782 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674630 ave 674630 max 674630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674630 Ave neighs/atom = 337.315 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) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 335.06713 -7660.3248 0 -7573.7465 -1884.327 24033.927 3000 321.76688 -7662.3935 0 -7579.2518 -1009.3828 24017.426 Loop time of 519.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.261 hours/ns, 1.926 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing bbreakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 531.04 | 531.04 | 531.04 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73843 | 0.73843 | 0.73843 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.9787 | 1.9787 | 1.9787 | 0.0 | 0.37 Other | | 0.8089 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674458 ave 674458 max 674458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674458 Ave neighs/atom = 337.229 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) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 302.2826 -7667.6145 0 -7589.5074 990.54046 23978.929 4000 313.25812 -7664.6867 0 -7583.7436 -789.72828 24008.148 Loop time of 524.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.803 hours/ns, 1.905 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.4 | 521.4 | 521.4 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78405 | 0.78405 | 0.78405 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.2244 | 2.2244 | 2.2244 | 0.0 | 0.42 Other | | 0.4797 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675294 ave 675294 max 675294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675294 Ave neighs/atom = 337.647 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) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 313.25812 -7664.6867 0 -7583.7436 -789.72828 24008.148 5000 309.37109 -7668.4134 0 -7588.4747 280.0573 23984.121 Loop time of 514.502 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.917 hours/ns, 1.944 timesteps/s 35.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 510.77 | 510.77 | 510.77 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71481 | 0.71481 | 0.71481 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.5696 | 2.5696 | 2.5696 | 0.0 | 0.50 Other | | 0.4433 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 673766 ave 673766 max 673766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673766 Ave neighs/atom = 336.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 308.909188840636, Press = -290.625653157093 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 309.37109 -7668.4134 0 -7588.4747 280.0573 23984.121 6000 308.81841 -7666.6239 0 -7586.828 -45.90223 23995.042 Loop time of 499.695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.804 hours/ns, 2.001 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.7 | 490.7 | 490.7 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2701 | 1.2701 | 1.2701 | 0.0 | 0.25 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 5.7585 | 5.7585 | 5.7585 | 0.0 | 1.15 Other | | 1.968 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675297 ave 675297 max 675297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675297 Ave neighs/atom = 337.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923247758277, Press = 28.0650926158749 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 308.81841 -7666.6239 0 -7586.828 -45.90223 23995.042 7000 314.90131 -7666.7485 0 -7585.3808 -1865.6822 24016.585 Loop time of 458.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.189 ns/day, 127.281 hours/ns, 2.182 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 456.03 | 456.03 | 456.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67116 | 0.67116 | 0.67116 | 0.0 | 0.15 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.3384 | 1.3384 | 1.3384 | 0.0 | 0.29 Other | | 0.1714 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674942 ave 674942 max 674942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674942 Ave neighs/atom = 337.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.596104413888, Press = -45.0886299766904 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 314.90131 -7666.7485 0 -7585.3808 -1865.6822 24016.585 8000 314.0732 -7668.81 0 -7587.6563 3314.5251 23948.461 Loop time of 460.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.188 ns/day, 127.920 hours/ns, 2.171 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.24 | 457.24 | 457.24 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2987 | 1.2987 | 1.2987 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.6272 | 1.6272 | 1.6272 | 0.0 | 0.35 Other | | 0.3504 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 672654 ave 672654 max 672654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672654 Ave neighs/atom = 336.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.903496530453, Press = 0.691898883651238 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 314.0732 -7668.81 0 -7587.6563 3314.5251 23948.461 9000 321.27354 -7665.9577 0 -7582.9435 -1101.8103 24010.41 Loop time of 461.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.187 ns/day, 128.213 hours/ns, 2.167 timesteps/s 39.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.16 | 455.16 | 455.16 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8302 | 0.8302 | 0.8302 | 0.0 | 0.18 Output | 0.046641 | 0.046641 | 0.046641 | 0.0 | 0.01 Modify | 4.9253 | 4.9253 | 4.9253 | 0.0 | 1.07 Other | | 0.6017 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 677009 ave 677009 max 677009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677009 Ave neighs/atom = 338.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.057600966821, Press = 3.29633253450887 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 321.27354 -7665.9577 0 -7582.9435 -1101.8103 24010.41 10000 315.1767 -7668.1086 0 -7586.6698 -189.07551 23992.898 Loop time of 436.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 121.274 hours/ns, 2.291 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 433.75 | 433.75 | 433.75 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75037 | 0.75037 | 0.75037 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.895 | 1.895 | 1.895 | 0.0 | 0.43 Other | | 0.1905 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 673395 ave 673395 max 673395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673395 Ave neighs/atom = 336.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.186145533103, Press = -6.84117830430937 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 315.1767 -7668.1086 0 -7586.6698 -189.07551 23992.898 11000 320.22577 -7667.037 0 -7584.2936 801.28337 23983.834 Loop time of 428.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.201 ns/day, 119.146 hours/ns, 2.331 timesteps/s 42.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 425.84 | 425.84 | 425.84 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63395 | 0.63395 | 0.63395 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.8432 | 1.8432 | 1.8432 | 0.0 | 0.43 Other | | 0.6069 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674952 ave 674952 max 674952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674952 Ave neighs/atom = 337.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.708198323889, Press = -1.52567746605105 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 320.22577 -7667.037 0 -7584.2936 801.28337 23983.834 12000 316.69325 -7669.2693 0 -7587.4386 -874.37664 23998.984 Loop time of 431.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.200 ns/day, 119.974 hours/ns, 2.315 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.33 | 428.33 | 428.33 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1915 | 1.1915 | 1.1915 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 1.7868 | 1.7868 | 1.7868 | 0.0 | 0.41 Other | | 0.5996 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675455 ave 675455 max 675455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675455 Ave neighs/atom = 337.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.692859824554, Press = -2.11612745384267 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 316.69325 -7669.2693 0 -7587.4386 -874.37664 23998.984 13000 312.33331 -7669.8997 0 -7589.1956 160.47398 23983.51 Loop time of 434.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.199 ns/day, 120.814 hours/ns, 2.299 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.81 | 432.81 | 432.81 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69754 | 0.69754 | 0.69754 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 1.2653 | 1.2653 | 1.2653 | 0.0 | 0.29 Other | | 0.1611 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674254 ave 674254 max 674254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674254 Ave neighs/atom = 337.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.58299994171, Press = -6.39475550826688 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 312.33331 -7669.8997 0 -7589.1956 160.47398 23983.51 14000 316.47018 -7666.3966 0 -7584.6235 517.37435 23987.991 Loop time of 440.204 on 1 procs for 1000 steps with 2000 atoms Performance: 0.196 ns/day, 122.279 hours/ns, 2.272 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 436.45 | 436.45 | 436.45 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44494 | 0.44494 | 0.44494 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.5212 | 2.5212 | 2.5212 | 0.0 | 0.57 Other | | 0.7904 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674965 ave 674965 max 674965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674965 Ave neighs/atom = 337.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.34429002572, Press = 0.618686433252579 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 316.47018 -7666.3966 0 -7584.6235 517.37435 23987.991 15000 305.0843 -7668.6281 0 -7589.7971 -1691.6155 24008.671 Loop time of 417.818 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 116.061 hours/ns, 2.393 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.75 | 414.75 | 414.75 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75105 | 0.75105 | 0.75105 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.9785 | 1.9785 | 1.9785 | 0.0 | 0.47 Other | | 0.337 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674380 ave 674380 max 674380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674380 Ave neighs/atom = 337.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120898224401, Press = -4.19385883785924 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 305.0843 -7668.6281 0 -7589.7971 -1691.6155 24008.671 16000 314.58276 -7665.7312 0 -7584.4459 2464.7081 23964.022 Loop time of 374.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 104.075 hours/ns, 2.669 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.56 | 372.56 | 372.56 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69663 | 0.69663 | 0.69663 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.0238 | 1.0238 | 1.0238 | 0.0 | 0.27 Other | | 0.3901 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 673212 ave 673212 max 673212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673212 Ave neighs/atom = 336.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928193188128, Press = -4.40817614928527 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 314.58276 -7665.7312 0 -7584.4459 2464.7081 23964.022 17000 312.78726 -7666.7383 0 -7585.9169 -1082.5247 24006.138 Loop time of 361.753 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.487 hours/ns, 2.764 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 359.08 | 359.08 | 359.08 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92583 | 0.92583 | 0.92583 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.4563 | 1.4563 | 1.4563 | 0.0 | 0.40 Other | | 0.2941 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 677135 ave 677135 max 677135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677135 Ave neighs/atom = 338.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.761959309524, Press = 4.84495365544385 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 312.78726 -7666.7383 0 -7585.9169 -1082.5247 24006.138 18000 301.62396 -7667.1352 0 -7589.1982 -1193.2525 24004.84 Loop time of 366.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.758 hours/ns, 2.730 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 | 364.18 | 364.18 | 364.18 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5067 | 0.5067 | 0.5067 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.317 | 1.317 | 1.317 | 0.0 | 0.36 Other | | 0.3209 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674467 ave 674467 max 674467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674467 Ave neighs/atom = 337.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.640080993324, Press = -7.25535079067591 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 301.62396 -7667.1352 0 -7589.1982 -1193.2525 24004.84 19000 311.78753 -7666.1236 0 -7585.5605 3205.1317 23954.545 Loop time of 367.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.007 hours/ns, 2.723 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 365.38 | 365.38 | 365.38 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33449 | 0.33449 | 0.33449 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.3783 | 1.3783 | 1.3783 | 0.0 | 0.38 Other | | 0.1303 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674111 ave 674111 max 674111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674111 Ave neighs/atom = 337.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.738416713894, Press = 0.318187060291161 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 311.78753 -7666.1236 0 -7585.5605 3205.1317 23954.545 20000 305.31969 -7667.9078 0 -7589.016 -2597.5199 24021.899 Loop time of 349.253 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.015 hours/ns, 2.863 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 346.78 | 346.78 | 346.78 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67427 | 0.67427 | 0.67427 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.3169 | 1.3169 | 1.3169 | 0.0 | 0.38 Other | | 0.4807 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 676706 ave 676706 max 676706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676706 Ave neighs/atom = 338.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708884622719, Press = 0.244544597856118 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 305.31969 -7667.9078 0 -7589.016 -2597.5199 24021.899 21000 319.29455 -7666.6113 0 -7584.1084 304.65043 23990.531 Loop time of 345.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 95.939 hours/ns, 2.895 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.38 | 343.38 | 343.38 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72455 | 0.72455 | 0.72455 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0387 | 1.0387 | 1.0387 | 0.0 | 0.30 Other | | 0.2403 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 672270 ave 672270 max 672270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672270 Ave neighs/atom = 336.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.719857631093, Press = -4.1448506265961 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 319.29455 -7666.6113 0 -7584.1084 304.65043 23990.531 22000 314.83941 -7666.7115 0 -7585.3598 1317.9382 23977.576 Loop time of 332.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.439 hours/ns, 3.005 timesteps/s 54.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.05 | 331.05 | 331.05 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54886 | 0.54886 | 0.54886 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.002 | 1.002 | 1.002 | 0.0 | 0.30 Other | | 0.1767 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674538 ave 674538 max 674538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674538 Ave neighs/atom = 337.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.641716313282, Press = 1.03352128250617 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 314.83941 -7666.7115 0 -7585.3598 1317.9382 23977.576 23000 311.41789 -7668.604 0 -7588.1364 -798.50125 23999.218 Loop time of 355.017 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.616 hours/ns, 2.817 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.79 | 351.79 | 351.79 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63788 | 0.63788 | 0.63788 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.6541 | 1.6541 | 1.6541 | 0.0 | 0.47 Other | | 0.9393 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675417 ave 675417 max 675417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675417 Ave neighs/atom = 337.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.641266586062, Press = -1.51295154572069 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 311.41789 -7668.604 0 -7588.1364 -798.50125 23999.218 24000 321.59028 -7664.6223 0 -7581.5263 288.11313 23995.724 Loop time of 417.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 115.861 hours/ns, 2.398 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.47 | 414.47 | 414.47 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70662 | 0.70662 | 0.70662 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.7 | 1.7 | 1.7 | 0.0 | 0.41 Other | | 0.224 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674349 ave 674349 max 674349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674349 Ave neighs/atom = 337.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.798911299058, Press = -1.7791348366923 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 321.59028 -7664.6223 0 -7581.5263 288.11313 23995.724 25000 315.55266 -7666.5068 0 -7584.9708 -298.7787 23998.104 Loop time of 409.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.718 hours/ns, 2.443 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.08 | 407.08 | 407.08 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76054 | 0.76054 | 0.76054 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2773 | 1.2773 | 1.2773 | 0.0 | 0.31 Other | | 0.2689 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674611 ave 674611 max 674611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674611 Ave neighs/atom = 337.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845962149214, Press = -0.528577135194089 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 315.55266 -7666.5068 0 -7584.9708 -298.7787 23998.104 26000 306.2252 -7667.4186 0 -7588.2927 -610.52336 23997.445 Loop time of 405.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.611 hours/ns, 2.467 timesteps/s 44.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 403.07 | 403.07 | 403.07 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86804 | 0.86804 | 0.86804 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.1502 | 1.1502 | 1.1502 | 0.0 | 0.28 Other | | 0.3078 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674611 ave 674611 max 674611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674611 Ave neighs/atom = 337.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940708844095, Press = -1.98768074388715 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 306.2252 -7667.4186 0 -7588.2927 -610.52336 23997.445 27000 318.46766 -7666.6881 0 -7584.3989 1165.724 23979.524 Loop time of 466.729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.185 ns/day, 129.647 hours/ns, 2.143 timesteps/s 38.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.57 | 463.57 | 463.57 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85174 | 0.85174 | 0.85174 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.7477 | 1.7477 | 1.7477 | 0.0 | 0.37 Other | | 0.5602 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674587 ave 674587 max 674587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674587 Ave neighs/atom = 337.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845441818127, Press = -1.21191230594925 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 318.46766 -7666.6881 0 -7584.3989 1165.724 23979.524 28000 306.56678 -7667.1359 0 -7587.9218 -2220.409 24019.371 Loop time of 495.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.592 hours/ns, 2.019 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.28 | 492.28 | 492.28 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.586 | 0.586 | 0.586 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.9999 | 1.9999 | 1.9999 | 0.0 | 0.40 Other | | 0.4644 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674946 ave 674946 max 674946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674946 Ave neighs/atom = 337.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925184917849, Press = 0.878711574373219 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 306.56678 -7667.1359 0 -7587.9218 -2220.409 24019.371 29000 321.83989 -7665.7157 0 -7582.5552 -203.08389 23999.163 Loop time of 499.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.852 hours/ns, 2.001 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.8 | 496.8 | 496.8 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8135 | 0.8135 | 0.8135 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9855 | 1.9855 | 1.9855 | 0.0 | 0.40 Other | | 0.2689 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 672711 ave 672711 max 672711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672711 Ave neighs/atom = 336.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.997405768614, Press = -5.1611999723471 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 321.83989 -7665.7157 0 -7582.5552 -203.08389 23999.163 30000 309.82646 -7667.1199 0 -7587.0635 1891.0964 23968.448 Loop time of 489.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.936 hours/ns, 2.043 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.06 | 486.06 | 486.06 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93257 | 0.93257 | 0.93257 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7932 | 1.7932 | 1.7932 | 0.0 | 0.37 Other | | 0.5831 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674105 ave 674105 max 674105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674105 Ave neighs/atom = 337.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.040205122556, Press = 0.997520085246271 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 309.82646 -7667.1199 0 -7587.0635 1891.0964 23968.448 31000 312.80997 -7666.3177 0 -7585.4904 -900.7526 24006.415 Loop time of 514.484 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.912 hours/ns, 1.944 timesteps/s 35.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.82 | 511.82 | 511.82 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95555 | 0.95555 | 0.95555 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.4004 | 1.4004 | 1.4004 | 0.0 | 0.27 Other | | 0.3123 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675978 ave 675978 max 675978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675978 Ave neighs/atom = 337.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.060268022316, Press = -1.07210583413075 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 312.80997 -7666.3177 0 -7585.4904 -900.7526 24006.415 32000 316.57632 -7668.8909 0 -7587.0904 360.50559 23983.169 Loop time of 508.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.267 hours/ns, 1.966 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 | 504.93 | 504.93 | 504.93 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78321 | 0.78321 | 0.78321 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 2.1816 | 2.1816 | 2.1816 | 0.0 | 0.43 Other | | 0.6679 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674485 ave 674485 max 674485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674485 Ave neighs/atom = 337.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.04311648998, Press = -1.37176187694535 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 316.57632 -7668.8909 0 -7587.0904 360.50559 23983.169 33000 331.80228 -7667.5813 0 -7581.8465 -537.36871 24001.139 Loop time of 512.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 142.378 hours/ns, 1.951 timesteps/s 35.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.1 | 509.1 | 509.1 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54268 | 0.54268 | 0.54268 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.3027 | 2.3027 | 2.3027 | 0.0 | 0.45 Other | | 0.6163 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675170 ave 675170 max 675170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675170 Ave neighs/atom = 337.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.105391610078, Press = -0.696834816164029 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 331.80228 -7667.5813 0 -7581.8465 -537.36871 24001.139 34000 309.87368 -7668.9892 0 -7588.9206 -712.21312 23997.16 Loop time of 487.363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.379 hours/ns, 2.052 timesteps/s 37.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.55 | 484.55 | 484.55 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0294 | 1.0294 | 1.0294 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.3829 | 1.3829 | 1.3829 | 0.0 | 0.28 Other | | 0.4026 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674510 ave 674510 max 674510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674510 Ave neighs/atom = 337.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.145237733197, Press = -1.92673664475052 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 309.87368 -7668.9892 0 -7588.9206 -712.21312 23997.16 35000 326.49605 -7668.281 0 -7583.9173 1420.2823 23974.115 Loop time of 452.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.828 hours/ns, 2.208 timesteps/s 40.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 450.41 | 450.41 | 450.41 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60698 | 0.60698 | 0.60698 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.6138 | 1.6138 | 1.6138 | 0.0 | 0.36 Other | | 0.3537 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674389 ave 674389 max 674389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674389 Ave neighs/atom = 337.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.151673790274, Press = -0.387296338362754 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 326.49605 -7668.281 0 -7583.9173 1420.2823 23974.115 36000 312.08689 -7668.4956 0 -7587.8551 -2094.3479 24015.592 Loop time of 445.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.194 ns/day, 123.724 hours/ns, 2.245 timesteps/s 40.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.62 | 442.62 | 442.62 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63463 | 0.63463 | 0.63463 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.8028 | 1.8028 | 1.8028 | 0.0 | 0.40 Other | | 0.3504 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675376 ave 675376 max 675376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675376 Ave neighs/atom = 337.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.238600773493, Press = -0.637902002380545 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 312.08689 -7668.4956 0 -7587.8551 -2094.3479 24015.592 37000 308.76082 -7664.0538 0 -7584.2728 1757.3489 23975.33 Loop time of 405.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.606 hours/ns, 2.467 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 403.05 | 403.05 | 403.05 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51017 | 0.51017 | 0.51017 | 0.0 | 0.13 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.4578 | 1.4578 | 1.4578 | 0.0 | 0.36 Other | | 0.3625 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 673341 ave 673341 max 673341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673341 Ave neighs/atom = 336.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.275769318084, Press = -3.45405922942656 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 308.76082 -7664.0538 0 -7584.2728 1757.3489 23975.33 38000 322.93292 -7666.2858 0 -7582.8428 1594.3007 23974.949 Loop time of 408.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.541 hours/ns, 2.446 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 406.66 | 406.66 | 406.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73414 | 0.73414 | 0.73414 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0487 | 1.0487 | 1.0487 | 0.0 | 0.26 Other | | 0.3081 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675159 ave 675159 max 675159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675159 Ave neighs/atom = 337.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.29196147702, Press = 2.29590350485776 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 322.93292 -7666.2858 0 -7582.8428 1594.3007 23974.949 39000 311.69493 -7667.3953 0 -7586.8561 -2361.1345 24020.252 Loop time of 413.595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 114.888 hours/ns, 2.418 timesteps/s 44.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.96 | 410.96 | 410.96 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70972 | 0.70972 | 0.70972 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.8368 | 1.8368 | 1.8368 | 0.0 | 0.44 Other | | 0.08538 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675427 ave 675427 max 675427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675427 Ave neighs/atom = 337.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369890852307, Press = -1.73111184588506 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 311.69493 -7667.3953 0 -7586.8561 -2361.1345 24020.252 40000 322.26131 -7665.997 0 -7582.7275 1168.1274 23981.488 Loop time of 407.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.306 hours/ns, 2.452 timesteps/s 44.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 405.75 | 405.75 | 405.75 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44318 | 0.44318 | 0.44318 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.5063 | 1.5063 | 1.5063 | 0.0 | 0.37 Other | | 0.2033 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 673014 ave 673014 max 673014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673014 Ave neighs/atom = 336.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411414842264, Press = -1.26045213425965 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 322.26131 -7665.997 0 -7582.7275 1168.1274 23981.488 41000 311.22948 -7668.6394 0 -7588.2205 114.32296 23986.712 Loop time of 401.901 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.639 hours/ns, 2.488 timesteps/s 45.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.48 | 399.48 | 399.48 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64539 | 0.64539 | 0.64539 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4924 | 1.4924 | 1.4924 | 0.0 | 0.37 Other | | 0.2813 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675405 ave 675405 max 675405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675405 Ave neighs/atom = 337.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461115168713, Press = -0.515199850443804 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 311.22948 -7668.6394 0 -7588.2205 114.32296 23986.712 42000 307.98734 -7666.1576 0 -7586.5764 -481.86405 23999.557 Loop time of 410.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.946 hours/ns, 2.438 timesteps/s 44.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.53 | 407.53 | 407.53 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58135 | 0.58135 | 0.58135 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7779 | 1.7779 | 1.7779 | 0.0 | 0.43 Other | | 0.3214 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674378 ave 674378 max 674378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674378 Ave neighs/atom = 337.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459109103116, Press = -1.3997784367809 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 307.98734 -7666.1576 0 -7586.5764 -481.86405 23999.557 43000 315.56713 -7665.4643 0 -7583.9246 1995.106 23971.455 Loop time of 409.862 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.850 hours/ns, 2.440 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.66 | 407.66 | 407.66 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61372 | 0.61372 | 0.61372 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3059 | 1.3059 | 1.3059 | 0.0 | 0.32 Other | | 0.2868 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674337 ave 674337 max 674337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674337 Ave neighs/atom = 337.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512698426734, Press = -0.7521716707902 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 315.56713 -7665.4643 0 -7583.9246 1995.106 23971.455 44000 310.25522 -7667.945 0 -7587.7779 -2314.8267 24018.669 Loop time of 410.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.981 hours/ns, 2.437 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.67 | 407.67 | 407.67 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80332 | 0.80332 | 0.80332 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.5775 | 1.5775 | 1.5775 | 0.0 | 0.38 Other | | 0.2832 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 676124 ave 676124 max 676124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676124 Ave neighs/atom = 338.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.506845410544, Press = 0.32905791507199 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 310.25522 -7667.945 0 -7587.7779 -2314.8267 24018.669 45000 309.31288 -7668.953 0 -7589.0293 1050.2056 23974.409 Loop time of 482.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 133.958 hours/ns, 2.074 timesteps/s 37.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.19 | 479.19 | 479.19 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89499 | 0.89499 | 0.89499 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6881 | 1.6881 | 1.6881 | 0.0 | 0.35 Other | | 0.4717 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 673158 ave 673158 max 673158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673158 Ave neighs/atom = 336.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.512904144383, Press = -2.54070083894864 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 309.31288 -7668.953 0 -7589.0293 1050.2056 23974.409 46000 318.05481 -7667.3901 0 -7585.2076 887.39797 23980.558 Loop time of 493.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.093 hours/ns, 2.026 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.68 | 490.68 | 490.68 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6528 | 0.6528 | 0.6528 | 0.0 | 0.13 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 1.6825 | 1.6825 | 1.6825 | 0.0 | 0.34 Other | | 0.5165 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675124 ave 675124 max 675124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675124 Ave neighs/atom = 337.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442959504041, Press = 0.303208733284517 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 318.05481 -7667.3901 0 -7585.2076 887.39797 23980.558 47000 314.61042 -7671.0475 0 -7589.755 -1086.5465 23998.196 Loop time of 564.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.153 ns/day, 156.741 hours/ns, 1.772 timesteps/s 32.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 560.35 | 560.35 | 560.35 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3088 | 1.3088 | 1.3088 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.16 | 2.16 | 2.16 | 0.0 | 0.38 Other | | 0.4523 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674374 ave 674374 max 674374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674374 Ave neighs/atom = 337.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397167629647, Press = -1.25802851077721 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 314.61042 -7671.0475 0 -7589.755 -1086.5465 23998.196 48000 309.20362 -7664.4709 0 -7584.5754 654.62095 23988.997 Loop time of 562.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.154 ns/day, 156.233 hours/ns, 1.778 timesteps/s 32.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.59 | 558.59 | 558.59 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9362 | 0.9362 | 0.9362 | 0.0 | 0.17 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.418 | 2.418 | 2.418 | 0.0 | 0.43 Other | | 0.4962 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674500 ave 674500 max 674500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674500 Ave neighs/atom = 337.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369953394319, Press = -1.0086910275522 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 309.20362 -7664.4709 0 -7584.5754 654.62095 23988.997 49000 310.47014 -7669.507 0 -7589.2843 -262.94855 23989.767 Loop time of 573.066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 159.185 hours/ns, 1.745 timesteps/s 31.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 568.46 | 568.46 | 568.46 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73093 | 0.73093 | 0.73093 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 3.214 | 3.214 | 3.214 | 0.0 | 0.56 Other | | 0.6628 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674942 ave 674942 max 674942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674942 Ave neighs/atom = 337.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.339407585426, Press = -0.366200251119222 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 310.47014 -7669.507 0 -7589.2843 -262.94855 23989.767 50000 319.52597 -7666.3179 0 -7583.7552 162.28062 23992.989 Loop time of 572.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 159.081 hours/ns, 1.746 timesteps/s 31.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 568.94 | 568.94 | 568.94 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80208 | 0.80208 | 0.80208 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.3355 | 2.3355 | 2.3355 | 0.0 | 0.41 Other | | 0.6145 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 675668 ave 675668 max 675668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675668 Ave neighs/atom = 337.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.314926203541, Press = -1.30223371590918 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 319.52597 -7666.3179 0 -7583.7552 162.28062 23992.989 51000 309.88705 -7667.3944 0 -7587.3224 34.688231 23991.064 Loop time of 574.131 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 159.481 hours/ns, 1.742 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 | 570.89 | 570.89 | 570.89 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9501 | 0.9501 | 0.9501 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.8693 | 1.8693 | 1.8693 | 0.0 | 0.33 Other | | 0.424 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674732 ave 674732 max 674732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674732 Ave neighs/atom = 337.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.279088828373, Press = -0.404565631272002 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 309.88705 -7667.3944 0 -7587.3224 34.688231 23991.064 52000 306.48018 -7664.3035 0 -7585.1118 -173.71229 23999.205 Loop time of 561.991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.154 ns/day, 156.109 hours/ns, 1.779 timesteps/s 32.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 559.13 | 559.13 | 559.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84744 | 0.84744 | 0.84744 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4248 | 1.4248 | 1.4248 | 0.0 | 0.25 Other | | 0.5923 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674121 ave 674121 max 674121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674121 Ave neighs/atom = 337.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.240182439004, Press = -1.20249422750882 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 306.48018 -7664.3035 0 -7585.1118 -173.71229 23999.205 53000 309.93156 -7668.5759 0 -7588.4924 2029.2135 23964.175 Loop time of 564.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.153 ns/day, 156.670 hours/ns, 1.773 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 561.45 | 561.45 | 561.45 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98178 | 0.98178 | 0.98178 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.4222 | 1.4222 | 1.4222 | 0.0 | 0.25 Other | | 0.1629 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 673251 ave 673251 max 673251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673251 Ave neighs/atom = 336.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.201012878554, Press = -1.46402464130202 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 309.93156 -7668.5759 0 -7588.4924 2029.2135 23964.175 54000 314.08796 -7666.7564 0 -7585.5989 -1119.9865 24006.854 Loop time of 560.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.154 ns/day, 155.707 hours/ns, 1.784 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 556.9 | 556.9 | 556.9 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1493 | 1.1493 | 1.1493 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0058 | 2.0058 | 2.0058 | 0.0 | 0.36 Other | | 0.4846 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 676344 ave 676344 max 676344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676344 Ave neighs/atom = 338.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.194351413482, Press = 0.935742869179004 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 314.08796 -7666.7564 0 -7585.5989 -1119.9865 24006.854 55000 318.7572 -7667.4761 0 -7585.1121 -2051.5752 24017.57 Loop time of 573.12 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 159.200 hours/ns, 1.745 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 | 570.1 | 570.1 | 570.1 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89817 | 0.89817 | 0.89817 | 0.0 | 0.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.0332 | 2.0332 | 2.0332 | 0.0 | 0.35 Other | | 0.08936 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674424 ave 674424 max 674424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674424 Ave neighs/atom = 337.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.139181770799, Press = -2.30905213399888 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 318.7572 -7667.4761 0 -7585.1121 -2051.5752 24017.57 56000 317.74641 -7669.5374 0 -7587.4346 1244.7463 23972.387 Loop time of 551.298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 153.138 hours/ns, 1.814 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 547.76 | 547.76 | 547.76 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63226 | 0.63226 | 0.63226 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.382 | 2.382 | 2.382 | 0.0 | 0.43 Other | | 0.5258 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674364 ave 674364 max 674364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674364 Ave neighs/atom = 337.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.143249103038, Press = -0.66344394398597 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 317.74641 -7669.5374 0 -7587.4346 1244.7463 23972.387 57000 318.16441 -7668.3815 0 -7586.1707 -442.73319 23995.365 Loop time of 551.506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 153.196 hours/ns, 1.813 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 | 548.25 | 548.25 | 548.25 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62486 | 0.62486 | 0.62486 | 0.0 | 0.11 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.073 | 2.073 | 2.073 | 0.0 | 0.38 Other | | 0.5552 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 676025 ave 676025 max 676025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676025 Ave neighs/atom = 338.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.196708094647, Press = -0.800099084953429 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 318.16441 -7668.3815 0 -7586.1707 -442.73319 23995.365 58000 308.73291 -7666.6178 0 -7586.844 -58.478703 23992.933 Loop time of 547.509 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 152.086 hours/ns, 1.826 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.54 | 544.54 | 544.54 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.324 | 1.324 | 1.324 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.4664 | 1.4664 | 1.4664 | 0.0 | 0.27 Other | | 0.1826 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674266 ave 674266 max 674266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674266 Ave neighs/atom = 337.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189022227411, Press = -1.13174604085485 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 308.73291 -7666.6178 0 -7586.844 -58.478703 23992.933 59000 318.06738 -7668.0424 0 -7585.8566 298.17211 23988.38 Loop time of 625.332 on 1 procs for 1000 steps with 2000 atoms Performance: 0.138 ns/day, 173.703 hours/ns, 1.599 timesteps/s 29.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 621.15 | 621.15 | 621.15 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1965 | 1.1965 | 1.1965 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.7338 | 2.7338 | 2.7338 | 0.0 | 0.44 Other | | 0.2484 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674128 ave 674128 max 674128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674128 Ave neighs/atom = 337.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184076529716, Press = -0.548577110738331 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 318.06738 -7668.0424 0 -7585.8566 298.17211 23988.38 60000 311.34651 -7669.8822 0 -7589.4331 -914.14083 23997.085 Loop time of 638.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.135 ns/day, 177.379 hours/ns, 1.566 timesteps/s 28.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 633.9 | 633.9 | 633.9 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2669 | 1.2669 | 1.2669 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.9987 | 2.9987 | 2.9987 | 0.0 | 0.47 Other | | 0.3954 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 673836 ave 673836 max 673836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673836 Ave neighs/atom = 336.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.125110883189, Press = -1.0508112248003 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 311.34651 -7669.8822 0 -7589.4331 -914.14083 23997.085 61000 316.15656 -7666.6898 0 -7584.9978 948.81109 23981.235 Loop time of 636.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.136 ns/day, 176.836 hours/ns, 1.571 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 632.36 | 632.36 | 632.36 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2132 | 1.2132 | 1.2132 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.1505 | 2.1505 | 2.1505 | 0.0 | 0.34 Other | | 0.8905 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 673832 ave 673832 max 673832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673832 Ave neighs/atom = 336.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.09675378227, Press = -0.698237088563585 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 316.15656 -7666.6898 0 -7584.9978 948.81109 23981.235 62000 314.46768 -7670.7711 0 -7589.5155 -862.76206 23995.85 Loop time of 631.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.137 ns/day, 175.285 hours/ns, 1.585 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 626.94 | 626.94 | 626.94 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96891 | 0.96891 | 0.96891 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.715 | 2.715 | 2.715 | 0.0 | 0.43 Other | | 0.4028 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674940 ave 674940 max 674940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674940 Ave neighs/atom = 337.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.063258997292, Press = -0.464879736925349 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 314.46768 -7670.7711 0 -7589.5155 -862.76206 23995.85 63000 324.82564 -7670.0261 0 -7586.094 -1002.6466 23999.933 Loop time of 635.656 on 1 procs for 1000 steps with 2000 atoms Performance: 0.136 ns/day, 176.571 hours/ns, 1.573 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 631.81 | 631.81 | 631.81 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.295 | 1.295 | 1.295 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.3013 | 2.3013 | 2.3013 | 0.0 | 0.36 Other | | 0.2454 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 674703 ave 674703 max 674703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 674703 Ave neighs/atom = 337.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.05098305854, Press = -1.7078521070567 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 324.82564 -7670.0261 0 -7586.094 -1002.6466 23999.933 64000 310.56376 -7665.5555 0 -7585.3086 1914.7341 23970.582 Loop time of 692.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.125 ns/day, 192.410 hours/ns, 1.444 timesteps/s 26.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 688.55 | 688.55 | 688.55 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93652 | 0.93652 | 0.93652 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.4594 | 2.4594 | 2.4594 | 0.0 | 0.36 Other | | 0.7283 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 673658 ave 673658 max 673658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673658 Ave neighs/atom = 336.829 Neighbor list builds = 0 Dangerous builds = 0 23992.0359476145 ALL DONE Total wall time: 8:36:32