LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.3681 3.3681 3.3681 Created orthogonal box = (0 0 0) to (33.681 33.681 33.681) 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 = 12.9046 ghost atom cutoff = 12.9046 binsize = 6.4523, 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) = 5.833 | 5.833 | 5.833 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -43819.289 0 -43738.374 2261.8738 38208.069 1000 320.00465 -44555.281 0 -44472.594 -1219.0398 37963.623 Loop time of 19.5932 on 1 procs for 1000 steps with 2000 atoms Performance: 4.410 ns/day, 5.443 hours/ns, 51.038 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 | 19.087 | 19.087 | 19.087 | 0.0 | 97.42 Neigh | 0.21633 | 0.21633 | 0.21633 | 0.0 | 1.10 Comm | 0.041938 | 0.041938 | 0.041938 | 0.0 | 0.21 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.21337 | 0.21337 | 0.21337 | 0.0 | 1.09 Other | | 0.0341 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8983 ave 8983 max 8983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663858 ave 663858 max 663858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663858 Ave neighs/atom = 331.929 Neighbor list builds = 4 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) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 320.00465 -44555.281 0 -44472.594 -1219.0398 37963.623 2000 286.74906 -44644.552 0 -44570.459 4626.631 37897.285 Loop time of 17.7864 on 1 procs for 1000 steps with 2000 atoms Performance: 4.858 ns/day, 4.941 hours/ns, 56.223 timesteps/s 39.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.521 | 17.521 | 17.521 | 0.0 | 98.51 Neigh | 0.012572 | 0.012572 | 0.012572 | 0.0 | 0.07 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.64 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.71 Other | | 0.01345 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8990 ave 8990 max 8990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664711 ave 664711 max 664711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664711 Ave neighs/atom = 332.356 Neighbor list builds = 1 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) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 286.74906 -44644.552 0 -44570.459 4626.631 37897.285 3000 326.61579 -44641.252 0 -44556.857 -6448.12 37926.239 Loop time of 17.6304 on 1 procs for 1000 steps with 2000 atoms Performance: 4.901 ns/day, 4.897 hours/ns, 56.720 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 | 17.801 | 17.801 | 17.801 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14097 | 0.14097 | 0.14097 | 0.0 | 0.78 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1583 | 0.1583 | 0.1583 | 0.0 | 0.87 Other | | 0.01299 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9031 ave 9031 max 9031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665195 ave 665195 max 665195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665195 Ave neighs/atom = 332.598 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) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 286.84705 -44659.535 0 -44585.417 -5810.6697 37913.689 4000 274.54778 -44657.373 0 -44586.433 -9646.2935 37926.085 Loop time of 18.1898 on 1 procs for 1000 steps with 2000 atoms Performance: 4.750 ns/day, 5.053 hours/ns, 54.976 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 | 17.853 | 17.853 | 17.853 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08697 | 0.08697 | 0.08697 | 0.0 | 0.48 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.21569 | 0.21569 | 0.21569 | 0.0 | 1.19 Other | | 0.03361 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9026 ave 9026 max 9026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664919 ave 664919 max 664919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664919 Ave neighs/atom = 332.459 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) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 274.54778 -44657.373 0 -44586.433 -9646.2935 37926.085 5000 265.24048 -44660.413 0 -44591.877 -8609.1606 37920.916 Loop time of 19.1888 on 1 procs for 1000 steps with 2000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.114 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 | 18.854 | 18.854 | 18.854 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083851 | 0.083851 | 0.083851 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.23735 | 0.23735 | 0.23735 | 0.0 | 1.24 Other | | 0.01316 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9032 ave 9032 max 9032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664540 ave 664540 max 664540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664540 Ave neighs/atom = 332.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 268.689823368103, Press = -830.831166785574 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 265.24048 -44660.413 0 -44591.877 -8609.1606 37920.916 6000 273.73148 -44654.341 0 -44583.612 2166.0511 37897.059 Loop time of 20.0771 on 1 procs for 1000 steps with 2000 atoms Performance: 4.303 ns/day, 5.577 hours/ns, 49.808 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.831 | 19.831 | 19.831 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092756 | 0.092756 | 0.092756 | 0.0 | 0.46 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14053 | 0.14053 | 0.14053 | 0.0 | 0.70 Other | | 0.01324 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664793 ave 664793 max 664793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664793 Ave neighs/atom = 332.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.300469365931, Press = -43.9454040458248 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 273.73148 -44654.341 0 -44583.612 2166.0511 37897.059 7000 267.15335 -44660.78 0 -44591.75 -6941.6009 37914.709 Loop time of 17.5553 on 1 procs for 1000 steps with 2000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.963 timesteps/s 40.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.348 | 17.348 | 17.348 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071177 | 0.071177 | 0.071177 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.65 Other | | 0.02327 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9038 ave 9038 max 9038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664887 ave 664887 max 664887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664887 Ave neighs/atom = 332.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.617691040795, Press = -25.5059592942766 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 267.15335 -44660.78 0 -44591.75 -6941.6009 37914.709 8000 272.01851 -44656.304 0 -44586.017 -1490.4229 37904.469 Loop time of 15.0751 on 1 procs for 1000 steps with 2000 atoms Performance: 5.731 ns/day, 4.188 hours/ns, 66.335 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.899 | 14.899 | 14.899 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06217 | 0.06217 | 0.06217 | 0.0 | 0.41 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.10088 | 0.10088 | 0.10088 | 0.0 | 0.67 Other | | 0.01307 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9041 ave 9041 max 9041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665059 ave 665059 max 665059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665059 Ave neighs/atom = 332.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.111855175328, Press = -12210667102292 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 322.8612 -44644.606 0 -44561.181 61.107376 37908.124 9000 306.72943 -44645.696 0 -44566.44 -2881.565 37914.899 Loop time of 16.2088 on 1 procs for 1000 steps with 2000 atoms Performance: 5.330 ns/day, 4.502 hours/ns, 61.695 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.993 | 15.993 | 15.993 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05197 | 0.05197 | 0.05197 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.066294 | 0.066294 | 0.066294 | 0.0 | 0.41 Other | | 0.09754 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9028 ave 9028 max 9028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665053 ave 665053 max 665053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665053 Ave neighs/atom = 332.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.331857624885, Press = 1.78992789041218 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 306.72943 -44645.696 0 -44566.44 -2881.565 37914.899 10000 320.33866 -44642.698 0 -44559.926 10889.43 37885.322 Loop time of 16.7427 on 1 procs for 1000 steps with 2000 atoms Performance: 5.160 ns/day, 4.651 hours/ns, 59.727 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 | 16.521 | 16.521 | 16.521 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054847 | 0.054847 | 0.054847 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.92 Other | | 0.01304 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9016 ave 9016 max 9016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664925 ave 664925 max 664925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664925 Ave neighs/atom = 332.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.221009001226, Press = 1.86829688388364 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 320.33866 -44642.698 0 -44559.926 10889.43 37885.322 11000 302.72346 -44644.127 0 -44565.906 -5270.7137 37923.315 Loop time of 14.2311 on 1 procs for 1000 steps with 2000 atoms Performance: 6.071 ns/day, 3.953 hours/ns, 70.269 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.02 | 14.02 | 14.02 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074383 | 0.074383 | 0.074383 | 0.0 | 0.52 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.83 Other | | 0.01817 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9018 ave 9018 max 9018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665389 ave 665389 max 665389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665389 Ave neighs/atom = 332.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.140006557733, Press = -8.86245922693522 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 302.72346 -44644.127 0 -44565.906 -5270.7137 37923.315 12000 306.33099 -44641.522 0 -44562.369 -3245.9817 37919.533 Loop time of 13.8183 on 1 procs for 1000 steps with 2000 atoms Performance: 6.253 ns/day, 3.838 hours/ns, 72.368 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 | 13.606 | 13.606 | 13.606 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10338 | 0.10338 | 0.10338 | 0.0 | 0.75 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.096691 | 0.096691 | 0.096691 | 0.0 | 0.70 Other | | 0.01227 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9016 ave 9016 max 9016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664802 ave 664802 max 664802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664802 Ave neighs/atom = 332.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.261145908359, Press = -1.50984323381228 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 306.33099 -44641.522 0 -44562.369 -3245.9817 37919.533 13000 311.8537 -44643.64 0 -44563.06 1598.3257 37906.056 Loop time of 16.5628 on 1 procs for 1000 steps with 2000 atoms Performance: 5.217 ns/day, 4.601 hours/ns, 60.376 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.378 | 16.378 | 16.378 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052427 | 0.052427 | 0.052427 | 0.0 | 0.32 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.11862 | 0.11862 | 0.11862 | 0.0 | 0.72 Other | | 0.01364 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9028 ave 9028 max 9028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665188 ave 665188 max 665188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665188 Ave neighs/atom = 332.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.108097273251, Press = -2.70543968163589 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 311.8537 -44643.64 0 -44563.06 1598.3257 37906.056 14000 309.60877 -44645.302 0 -44565.302 -9322.8851 37932.189 Loop time of 16.3283 on 1 procs for 1000 steps with 2000 atoms Performance: 5.291 ns/day, 4.536 hours/ns, 61.243 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.041 | 16.041 | 16.041 | 0.0 | 98. | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065743 | 0.065743 | 0.065743 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10287 | 0.10287 | 0.10287 | 0.0 | 0.62 Other | | 0.03117 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664521 ave 664521 max 664521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664521 Ave neighs/atom = 332.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30691738973, Press = 4.07222129529237 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 333.89705 -44675.633 0 -44589.357 -814.05875 37893.965 15000 335.48857 -44676.464 0 -44589.776 -1479.6823 37894.886 Loop time of 14.7904 on 1 procs for 1000 steps with 2000 atoms Performance: 5.842 ns/day, 4.108 hours/ns, 67.611 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 | 14.604 | 14.604 | 14.604 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052006 | 0.052006 | 0.052006 | 0.0 | 0.35 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.11215 | 0.11215 | 0.11215 | 0.0 | 0.76 Other | | 0.02223 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9083 ave 9083 max 9083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664340 ave 664340 max 664340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664340 Ave neighs/atom = 332.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.209294382801, Press = 5.16507198903764 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 335.48857 -44676.464 0 -44589.776 -1479.6823 37894.886 16000 336.93434 -44678.428 0 -44591.367 1626.3388 37887.329 Loop time of 15.3269 on 1 procs for 1000 steps with 2000 atoms Performance: 5.637 ns/day, 4.257 hours/ns, 65.245 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.123 | 15.123 | 15.123 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032558 | 0.032558 | 0.032558 | 0.0 | 0.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14594 | 0.14594 | 0.14594 | 0.0 | 0.95 Other | | 0.02491 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9051 ave 9051 max 9051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664330 ave 664330 max 664330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664330 Ave neighs/atom = 332.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.260709124166, Press = 4.71280226469358 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 336.93434 -44678.428 0 -44591.367 1626.3388 37887.329 17000 343.32149 -44676.726 0 -44588.014 675.46275 37891.125 Loop time of 17.0294 on 1 procs for 1000 steps with 2000 atoms Performance: 5.074 ns/day, 4.730 hours/ns, 58.722 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.783 | 16.783 | 16.783 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072804 | 0.072804 | 0.072804 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11664 | 0.11664 | 0.11664 | 0.0 | 0.68 Other | | 0.05668 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9056 ave 9056 max 9056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664532 ave 664532 max 664532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664532 Ave neighs/atom = 332.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196176636572, Press = 5.42958809575455 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 343.32149 -44676.726 0 -44588.014 675.46275 37891.125 18000 323.24677 -44675.342 0 -44591.818 4453.1386 37879.661 Loop time of 15.4486 on 1 procs for 1000 steps with 2000 atoms Performance: 5.593 ns/day, 4.291 hours/ns, 64.731 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.288 | 15.288 | 15.288 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06137 | 0.06137 | 0.06137 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.065985 | 0.065985 | 0.065985 | 0.0 | 0.43 Other | | 0.03318 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9070 ave 9070 max 9070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664533 ave 664533 max 664533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664533 Ave neighs/atom = 332.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.151140127955, Press = 5.79646645956587 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 323.24677 -44675.342 0 -44591.818 4453.1386 37879.661 19000 332.31635 -44677.185 0 -44591.317 8380.0619 37870.441 Loop time of 15.924 on 1 procs for 1000 steps with 2000 atoms Performance: 5.426 ns/day, 4.423 hours/ns, 62.798 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.733 | 15.733 | 15.733 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049337 | 0.049337 | 0.049337 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12914 | 0.12914 | 0.12914 | 0.0 | 0.81 Other | | 0.01275 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9050 ave 9050 max 9050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664683 ave 664683 max 664683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664683 Ave neighs/atom = 332.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.074689944547, Press = 3.9377399309428 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocati MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 250.51601 -44668.556 0 -44603.824 -5442.0548 37906.21 20000 258.51191 -44666.952 0 -44600.155 -1859.2394 37898.186 Loop time of 16.2749 on 1 procs for 1000 steps with 2000 atoms Performance: 5.309 ns/day, 4.521 hours/ns, 61.444 timesteps/s 42.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.027 | 16.027 | 16.027 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044443 | 0.044443 | 0.044443 | 0.0 | 0.27 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.19117 | 0.19117 | 0.19117 | 0.0 | 1.17 Other | | 0.01266 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9038 ave 9038 max 9038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664596 ave 664596 max 664596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664596 Ave neighs/atom = 332.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139069710347, Press = -1.59128132731925 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 258.51191 -44666.952 0 -44600.155 -1859.2394 37898.186 21000 247.26191 -44667.849 0 -44603.959 -3784.6624 37901.86 Loop time of 15.661 on 1 procs for 1000 steps with 2000 atoms Performance: 5.517 ns/day, 4.350 hours/ns, 63.853 timesteps/s 47.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.462 | 15.462 | 15.462 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064918 | 0.064918 | 0.064918 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.081742 | 0.081742 | 0.081742 | 0.0 | 0.52 Other | | 0.05269 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664929 ave 664929 max 664929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664929 Ave neighs/atom = 332.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.132346683353, Press = -3.00133538023722 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 247.26191 -44667.849 0 -44603.959 -3784.6624 37901.86 22000 252.86023 -44667.413 0 -44602.076 -2350.5669 37899.396 Loop time of 16.0869 on 1 procs for 1000 steps with 2000 atoms Performance: 5.371 ns/day, 4.469 hours/ns, 62.162 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.827 | 15.827 | 15.827 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086146 | 0.086146 | 0.086146 | 0.0 | 0.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13609 | 0.13609 | 0.13609 | 0.0 | 0.85 Other | | 0.03791 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9031 ave 9031 max 9031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664790 ave 664790 max 664790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664790 Ave neighs/atom = 332.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.179012477377, Press = -2.48708926661167 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 252.86023 -44667.413 0 -44602.076 -2350.5669 37899.396 23000 248.27934 -44666.469 0 -44602.316 423.61664 37892.978 Loop time of 15.9763 on 1 procs for 1000 steps with 2000 atoms Performance: 5.408 ns/day, 4.438 hours/ns, 62.593 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.769 | 15.769 | 15.769 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03571 | 0.03571 | 0.03571 | 0.0 | 0.22 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.15822 | 0.15822 | 0.15822 | 0.0 | 0.99 Other | | 0.01368 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664766 ave 664766 max 664766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664766 Ave neighs/atom = 332.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160680010832, Press = -2.80358123075663 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 248.27934 -44666.469 0 -44602.316 423.61664 37892.978 24000 257.11062 -44666.574 0 -44600.139 1196.835 37891.84 Loop time of 16.1939 on 1 procs for 1000 steps with 2000 atoms Performance: 5.335 ns/day, 4.498 hours/ns, 61.752 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.966 | 15.966 | 15.966 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064546 | 0.064546 | 0.064546 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14959 | 0.14959 | 0.14959 | 0.0 | 0.92 Other | | 0.01419 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9038 ave 9038 max 9038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664820 ave 664820 max 664820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664820 Ave neighs/atom = 332.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.144058268475, Press = -1.44670614094698 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 257.11062 -44666.574 0 -44600.139 1196.835 37891.84 25000 251.9444 -44669.35 0 -44604.25 -1187.4345 37895.514 Loop time of 16.1993 on 1 procs for 1000 steps with 2000 atoms Performance: 5.334 ns/day, 4.500 hours/ns, 61.731 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.028 | 16.028 | 16.028 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06818 | 0.06818 | 0.06818 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.089548 | 0.089548 | 0.089548 | 0.0 | 0.55 Other | | 0.01383 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664891 ave 664891 max 664891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664891 Ave neighs/atom = 332.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.142183897329, Press = -1.29388146030575 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 251.9444 -44669.35 0 -44604.25 -1187.4345 37895.514 26000 257.24922 -44666.604 0 -44600.134 -717.27683 37895.878 Loop time of 13.9738 on 1 procs for 1000 steps with 2000 atoms Performance: 6.183 ns/day, 3.882 hours/ns, 71.563 timesteps/s 55.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.763 | 13.763 | 13.763 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091096 | 0.091096 | 0.091096 | 0.0 | 0.65 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10666 | 0.10666 | 0.10666 | 0.0 | 0.76 Other | | 0.0134 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9036 ave 9036 max 9036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664775 ave 664775 max 664775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664775 Ave neighs/atom = 332.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152308768827, Press = -1.06386733348918 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 257.24922 -44666.604 0 -44600.134 -717.27683 37895.878 27000 248.7432 -44670.135 0 -44605.862 -2223.2795 37897.162 Loop time of 14.6455 on 1 procs for 1000 steps with 2000 atoms Performance: 5.899 ns/day, 4.068 hours/ns, 68.280 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.445 | 14.445 | 14.445 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061064 | 0.061064 | 0.061064 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.76 Other | | 0.02849 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9036 ave 9036 max 9036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664512 ave 664512 max 664512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664512 Ave neighs/atom = 332.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.1003906615, Press = -0.974147775071773 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 248.7432 -44670.135 0 -44605.862 -2223.2795 37897.162 28000 255.52442 -44667.871 0 -44601.846 -1077.554 37896.016 Loop time of 14.8036 on 1 procs for 1000 steps with 2000 atoms Performance: 5.836 ns/day, 4.112 hours/ns, 67.551 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.537 | 14.537 | 14.537 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 0.76 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12888 | 0.12888 | 0.12888 | 0.0 | 0.87 Other | | 0.02511 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9026 ave 9026 max 9026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664883 ave 664883 max 664883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664883 Ave neighs/atom = 332.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028134699935, Press = -1.87207901315523 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 255.52442 -44667.871 0 -44601.846 -1077.554 37896.016 29000 249.35859 -44667.768 0 -44603.336 973.11603 37890.919 Loop time of 14.624 on 1 procs for 1000 steps with 2000 atoms Performance: 5.908 ns/day, 4.062 hours/ns, 68.381 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.394 | 14.394 | 14.394 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060437 | 0.060437 | 0.060437 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.14108 | 0.14108 | 0.14108 | 0.0 | 0.96 Other | | 0.02839 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9036 ave 9036 max 9036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664688 ave 664688 max 664688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664688 Ave neighs/atom = 332.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996707285072, Press = -0.865979634949069 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 249.35859 -44667.768 0 -44603.336 973.11603 37890.919 30000 245.02686 -44665.655 0 -44602.342 -3328.4165 37902.011 Loop time of 14.735 on 1 procs for 1000 steps with 2000 atoms Performance: 5.864 ns/day, 4.093 hours/ns, 67.866 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.511 | 14.511 | 14.511 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044781 | 0.044781 | 0.044781 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13816 | 0.13816 | 0.13816 | 0.0 | 0.94 Other | | 0.04092 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9048 ave 9048 max 9048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664811 ave 664811 max 664811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664811 Ave neighs/atom = 332.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002918259283, Press = -1.97705151277386 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 245.02686 -44665.655 0 -44602.342 -3328.4165 37902.011 31000 251.8493 -44668.655 0 -44603.579 -6069.9561 37907.967 Loop time of 14.4588 on 1 procs for 1000 steps with 2000 atoms Performance: 5.976 ns/day, 4.016 hours/ns, 69.162 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 | 14.206 | 14.206 | 14.206 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055639 | 0.055639 | 0.055639 | 0.0 | 0.38 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.1845 | 0.1845 | 0.1845 | 0.0 | 1.28 Other | | 0.01285 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9048 ave 9048 max 9048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664522 ave 664522 max 664522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664522 Ave neighs/atom = 332.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905230521181, Press = -2.83639722589243 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 251.8493 -44668.655 0 -44603.579 -6069.9561 37907.967 32000 248.8869 -44668.359 0 -44604.049 -653.40158 37894.629 Loop time of 14.6176 on 1 procs for 1000 steps with 2000 atoms Performance: 5.911 ns/day, 4.060 hours/ns, 68.411 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.341 | 14.341 | 14.341 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092599 | 0.092599 | 0.092599 | 0.0 | 0.63 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.15398 | 0.15398 | 0.15398 | 0.0 | 1.05 Other | | 0.02955 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664591 ave 664591 max 664591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664591 Ave neighs/atom = 332.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906513431758, Press = -2.77456254875607 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 248.8869 -44668.359 0 -44604.049 -653.40158 37894.629 33000 253.35002 -44669.127 0 -44603.663 170.5198 37892.523 Loop time of 13.9617 on 1 procs for 1000 steps with 2000 atoms Performance: 6.188 ns/day, 3.878 hours/ns, 71.624 timesteps/s 51.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.769 | 13.769 | 13.769 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084718 | 0.084718 | 0.084718 | 0.0 | 0.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.095566 | 0.095566 | 0.095566 | 0.0 | 0.68 Other | | 0.01281 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9040 ave 9040 max 9040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664647 ave 664647 max 664647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664647 Ave neighs/atom = 332.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.892349503643, Press = -1.68440099769715 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 253.35002 -44669.127 0 -44603.663 170.5198 37892.523 34000 258.92484 -44668.854 0 -44601.95 800.15424 37890.685 Loop time of 14.1111 on 1 procs for 1000 steps with 2000 atoms Performance: 6.123 ns/day, 3.920 hours/ns, 70.866 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.88 | 13.88 | 13.88 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089487 | 0.089487 | 0.089487 | 0.0 | 0.63 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12896 | 0.12896 | 0.12896 | 0.0 | 0.91 Other | | 0.01284 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9050 ave 9050 max 9050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664589 ave 664589 max 664589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664589 Ave neighs/atom = 332.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.980301761351, Press = -1.29529773795239 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 258.92484 -44668.854 0 -44601.95 800.15424 37890.685 35000 252.25592 -44665.157 0 -44599.976 331.06628 37893.29 Loop time of 13.9938 on 1 procs for 1000 steps with 2000 atoms Performance: 6.174 ns/day, 3.887 hours/ns, 71.460 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.775 | 13.775 | 13.775 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05752 | 0.05752 | 0.05752 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11903 | 0.11903 | 0.11903 | 0.0 | 0.85 Other | | 0.04244 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664941 ave 664941 max 664941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664941 Ave neighs/atom = 332.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.010300457632, Press = -1.12240221304793 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 252.25592 -44665.157 0 -44599.976 331.06628 37893.29 36000 244.26096 -44666.508 0 -44603.393 -169.18125 37894.207 Loop time of 13.8735 on 1 procs for 1000 steps with 2000 atoms Performance: 6.228 ns/day, 3.854 hours/ns, 72.080 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 | 13.656 | 13.656 | 13.656 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062603 | 0.062603 | 0.062603 | 0.0 | 0.45 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.13221 | 0.13221 | 0.13221 | 0.0 | 0.95 Other | | 0.02306 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9030 ave 9030 max 9030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665213 ave 665213 max 665213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665213 Ave neighs/atom = 332.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.063865545198, Press = -0.96281086359051 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 244.26096 -44666.508 0 -44603.393 -169.18125 37894.207 37000 250.83244 -44670.712 0 -44605.9 -2880.5879 37899.183 Loop time of 13.9018 on 1 procs for 1000 steps with 2000 atoms Performance: 6.215 ns/day, 3.862 hours/ns, 71.933 timesteps/s 52.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.685 | 13.685 | 13.685 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052505 | 0.052505 | 0.052505 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 1.08 Other | | 0.01321 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9038 ave 9038 max 9038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665016 ave 665016 max 665016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665016 Ave neighs/atom = 332.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.063856205236, Press = -1.57821746412341 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 250.83244 -44670.712 0 -44605.9 -2880.5879 37899.183 38000 253.44447 -44667.253 0 -44601.765 2004.2415 37888.236 Loop time of 13.8864 on 1 procs for 1000 steps with 2000 atoms Performance: 6.222 ns/day, 3.857 hours/ns, 72.013 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 | 13.72 | 13.72 | 13.72 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032563 | 0.032563 | 0.032563 | 0.0 | 0.23 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12012 | 0.12012 | 0.12012 | 0.0 | 0.87 Other | | 0.01356 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9036 ave 9036 max 9036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664760 ave 664760 max 664760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664760 Ave neighs/atom = 332.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994998980658, Press = -2.09192400371574 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 253.44447 -44667.253 0 -44601.765 2004.2415 37888.236 39000 242.46248 -44668.515 0 -44605.864 3681.4575 37883.546 Loop time of 14.4211 on 1 procs for 1000 steps with 2000 atoms Performance: 5.991 ns/day, 4.006 hours/ns, 69.343 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.199 | 14.199 | 14.199 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04815 | 0.04815 | 0.04815 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16076 | 0.16076 | 0.16076 | 0.0 | 1.11 Other | | 0.01314 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9033 ave 9033 max 9033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664963 ave 664963 max 664963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664963 Ave neighs/atom = 332.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948756234371, Press = -1.12502694062196 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 242.46248 -44668.515 0 -44605.864 3681.4575 37883.546 40000 245.54436 -44666.642 0 -44603.196 6537.099 37877.015 Loop time of 13.475 on 1 procs for 1000 steps with 2000 atoms Performance: 6.412 ns/day, 3.743 hours/ns, 74.212 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.251 | 13.251 | 13.251 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034202 | 0.034202 | 0.034202 | 0.0 | 0.25 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.15252 | 0.15252 | 0.15252 | 0.0 | 1.13 Other | | 0.03734 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9048 ave 9048 max 9048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665100 ave 665100 max 665100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665100 Ave neighs/atom = 332.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.947495175086, Press = -0.610543421377683 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 245.54436 -44666.642 0 -44603.196 6537.099 37877.015 41000 256.91955 -44665.558 0 -44599.172 2759.845 37887.784 Loop time of 14.4393 on 1 procs for 1000 steps with 2000 atoms Performance: 5.984 ns/day, 4.011 hours/ns, 69.255 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.243 | 14.243 | 14.243 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032788 | 0.032788 | 0.032788 | 0.0 | 0.23 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 1.04 Other | | 0.01283 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9036 ave 9036 max 9036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665179 ave 665179 max 665179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665179 Ave neighs/atom = 332.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994011909971, Press = -0.399384083916414 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 256.91955 -44665.558 0 -44599.172 2759.845 37887.784 42000 253.13905 -44668.637 0 -44603.228 310.89896 37891.918 Loop time of 13.0168 on 1 procs for 1000 steps with 2000 atoms Performance: 6.638 ns/day, 3.616 hours/ns, 76.824 timesteps/s 55.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.86 | 12.86 | 12.86 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032091 | 0.032091 | 0.032091 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.095568 | 0.095568 | 0.095568 | 0.0 | 0.73 Other | | 0.02884 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9048 ave 9048 max 9048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665053 ave 665053 max 665053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665053 Ave neighs/atom = 332.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.022499031003, Press = 0.706109793385431 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 253.13905 -44668.637 0 -44603.228 310.89896 37891.918 43000 259.18575 -44666.644 0 -44599.672 -1975.1563 37898.747 Loop time of 11.2787 on 1 procs for 1000 steps with 2000 atoms Performance: 7.660 ns/day, 3.133 hours/ns, 88.662 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0493 | 0.0493 | 0.0493 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.089694 | 0.089694 | 0.089694 | 0.0 | 0.80 Other | | 0.04584 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9038 ave 9038 max 9038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665112 ave 665112 max 665112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665112 Ave neighs/atom = 332.556 Neighbor list builds = 0 Dangerous builds = 0 37893.3331099872 ALL DONE Total wall time: 0:11:01 ting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 274.23898 -44660.771 0 -44589.91 5126.8422 37886.98 44000 267.94515 -44658.634 0 -44589.399 4619.1893 37888.597 Loop time of 13.3654 on 1 procs for 1000 steps with 2000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.820 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.229 | 13.229 | 13.229 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046973 | 0.046973 | 0.046973 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.076721 | 0.076721 | 0.076721 | 0.0 | 0.57 Other | | 0.0125 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9041 ave 9041 max 9041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665610 ave 665610 max 665610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665610 Ave neighs/atom = 332.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.98522865119, Press = -0.837965637461649 Sett Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 333.65869 -44677.785 0 -44591.571 7991.3122 37871.332 45000 342.31541 -44675.021 0 -44586.57 772.02798 37890.254 Loop time of 11.1974 on 1 procs for 1000 steps with 2000 atoms Performance: 7.716 ns/day, 3.110 hours/ns, 89.307 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.05 | 11.05 | 11.05 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058403 | 0.058403 | 0.058403 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.072736 | 0.072736 | 0.072736 | 0.0 | 0.65 Other | | 0.01643 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664680 ave 664680 max 664680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664680 Ave neighs/atom = 332.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.752239145988, Press = 0.810212436182733 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 342.31541 -44675.021 0 -44586.57 772.02798 37890.254 46000 335.07171 -44677.035 0 -44590.456 760.95951 37889.409 Loop time of 9.78285 on 1 procs for 1000 steps with 2000 atoms Performance: 8.832 ns/day, 2.717 hours/ns, 102.220 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6407 | 9.6407 | 9.6407 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034817 | 0.034817 | 0.034817 | 0.0 | 0.36 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.094155 | 0.094155 | 0.094155 | 0.0 | 0.96 Other | | 0.01314 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9064 ave 9064 max 9064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664442 ave 664442 max 664442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664442 Ave neighs/atom = 332.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782320465815, Press = 1.24055472380017 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 335.07171 -44677.035 0 -44590.456 760.95951 37889.409 47000 346.88697 -44676.755 0 -44587.123 1392.3708 37888.196 Loop time of 11.6533 on 1 procs for 1000 steps with 2000 atoms Performance: 7.414 ns/day, 3.237 hours/ns, 85.813 timesteps/s 63.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.471 | 11.471 | 11.471 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032803 | 0.032803 | 0.032803 | 0.0 | 0.28 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.13725 | 0.13725 | 0.13725 | 0.0 | 1.18 Other | | 0.01243 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9066 ave 9066 max 9066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664464 ave 664464 max 664464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664464 Ave neighs/atom = 332.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870743342194, Press = 0.945178182122936 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 346.88697 -44676.755 0 -44587.123 1392.3708 37888.196 48000 333.98267 -44674.18 0 -44587.882 -2533.9213 37899.293 Loop time of 11.6605 on 1 procs for 1000 steps with 2000 atoms Performance: 7.410 ns/day, 3.239 hours/ns, 85.760 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.499 | 11.499 | 11.499 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030129 | 0.030129 | 0.030129 | 0.0 | 0.26 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.92 Other | | 0.02486 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9061 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664541 ave 664541 max 664541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664541 Ave neighs/atom = 332.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877278533107, Press = 0.952796331095277 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 333.98267 -44674.18 0 -44587.882 -2533.9213 37899.293 49000 329.92236 -44678.267 0 -44593.018 -748.87926 37891.472 Loop time of 10.1373 on 1 procs for 1000 steps with 2000 atoms Performance: 8.523 ns/day, 2.816 hours/ns, 98.646 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.004 | 10.004 | 10.004 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032672 | 0.032672 | 0.032672 | 0.0 | 0.32 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.088138 | 0.088138 | 0.088138 | 0.0 | 0.87 Other | | 0.01236 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664000 ave 664000 max 664000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664000 Ave neighs/atom = 332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904747376655, Press = 1.6862496179569 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 329.92236 -44678.267 0 -44593.018 -748.87926 37891.472 50000 334.89846 -44676.887 0 -44590.352 3349.1659 37883.181 Loop time of 9.29853 on 1 procs for 1000 steps with 2000 atoms Performance: 9.292 ns/day, 2.583 hours/ns, 107.544 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1542 | 9.1542 | 9.1542 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030919 | 0.030919 | 0.030919 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10125 | 0.10125 | 0.10125 | 0.0 | 1.09 Other | | 0.01219 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664398 ave 664398 max 664398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664398 Ave neighs/atom = 332.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942888677201, Press = 1.35139671535885 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 334.89846 -44676.887 0 -44590.352 3349.1659 37883.181 51000 333.3 -44677.355 0 -44591.233 5141.704 37878.281 Loop time of 12.9209 on 1 procs for 1000 steps with 2000 atoms Performance: 6.687 ns/day, 3.589 hours/ns, 77.394 timesteps/s 52.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.672 | 12.672 | 12.672 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049961 | 0.049961 | 0.049961 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11813 | 0.11813 | 0.11813 | 0.0 | 0.91 Other | | 0.08038 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9058 ave 9058 max 9058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664414 ave 664414 max 664414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664414 Ave neighs/atom = 332.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984209582622, Press = 1.00687927130093 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 333.3 -44677.355 0 -44591.233 5141.704 37878.281 52000 333.86237 -44673.299 0 -44587.032 6179.4156 37878.063 Loop time of 13.5215 on 1 procs for 1000 steps with 2000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.956 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.349 | 13.349 | 13.349 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074444 | 0.074444 | 0.074444 | 0.0 | 0.55 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.070871 | 0.070871 | 0.070871 | 0.0 | 0.52 Other | | 0.02765 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9070 ave 9070 max 9070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664682 ave 664682 max 664682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664682 Ave neighs/atom = 332.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.054221597853, Press = 0.541376376671202 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 333.86237 -44673.299 0 -44587.032 6179.4156 37878.063 53000 334.87523 -44675.531 0 -44589.003 3284.6116 37883.959 Loop time of 13.7525 on 1 procs for 1000 steps with 2000 atoms Performance: 6.282 ns/day, 3.820 hours/ns, 72.714 timestms Performance: 5.806 ns/day, 4.133 hours/ns, 67.204 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.662 | 14.662 | 14.662 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093574 | 0.093574 | 0.093574 | 0.0 | 0.63 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11091 | 0.11091 | 0.11091 | 0.0 | 0.75 Other | | 0.01331 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9030 ave 9030 max 9030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664855 ave 664855 max 664855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664855 Ave neighs/atom = 332.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.78002196862, Press = -1.76218432957644 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 266.14352 -44656.76 0 -44587.991 -898.0848 37903.707 54000 272.57336 -44659.235 0 -44588.805 4720.0593 37887.991 Loop time of 14.4013 on 1 procs for 1000 steps with 2000 atoms Performance: 5.999 ns/day, 4.000 hours/ns, 69.438 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.179 | 14.179 | 14.179 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050235 | 0.050235 | 0.050235 | 0.0 | 0.35 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15817 | 0.15817 | 0.15817 | 0.0 | 1.10 Other | | 0.01348 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9022 ave 9022 max 9022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665200 ave 665200 max 665200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665200 Ave neighs/atom = 332.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.811569492902, Press = -0.928607002081746 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 272.57336 -44659.235 0 -44588.805 4720.0593 37887.991 55000 277.21935 -44655.983 0 -44584.352 2159.9333 37896.311 Loop time of 13.8581 on 1 procs for 1000 steps with 2000 atoms Performance: 6.235 ns/day, 3.849 hours/ns, 72.160 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.67 | 13.67 | 13.67 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067925 | 0.067925 | 0.067925 | 0.0 | 0.49 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.091566 | 0.091566 | 0.091566 | 0.0 | 0.66 Other | | 0.02889 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9029 ave 9029 max 9029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665558 ave 665558 max 665558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665558 Ave neighs/atom = 332.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856698222863, Press = -0.639160886592507 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 277.21935 -44655.983 0 -44584.352 2159.9333 37896.311 56000 263.51985 -44658.096 0 -44590.004 -792.42752 37902.503 Loop time of 12.2972 on 1 procs for 1000 steps with 2000 atoms Performance: 7.026 ns/day, 3.416 hours/ns, 81.320 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 | 12.133 | 12.133 | 12.133 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062432 | 0.062432 | 0.062432 | 0.0 | 0.51 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.068657 | 0.068657 | 0.068657 | 0.0 | 0.56 Other | | 0.03258 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9028 ave 9028 max 9028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665528 ave 665528 max 665528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665528 Ave neighs/atom = 332.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874573112288, Press = -1.27186195672028 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 263.51985 -44658.096 0 -44590.004 -792.42752 37902.503 57000 278.45901 -44658.471 0 -44586.519 2580.7627 37893.892 Loop time of 13.8987 on 1 procs for 1000 steps with 2000 atoms Performance: 6.216 ns/day, 3.861 hours/ns, 71.949 timesteps/s 52.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.7 | 13.7 | 13.7 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058326 | 0.058326 | 0.058326 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.1149 | 0.1149 | 0.1149 | 0.0 | 0.83 Other | | 0.02518 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665294 ave 665294 max 665294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665294 Ave neighs/atom = 332.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894301517964, Press = -1.17049861104557 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 278.45901 -44658.471 0 -44586.519 2580.7627 37893.892 58000 277.50165 -44660.587 0 -44588.883 3798.1365 37890.173 Loop time of 12.614 on 1 procs for 1000 steps with 2000 atoms Performance: 6.850 ns/day, 3.504 hours/ns, 79.277 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.427 | 12.427 | 12.427 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050662 | 0.050662 | 0.050662 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.98 Other | | 0.01337 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9019 ave 9019 max 9019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665388 ave 665388 max 665388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665388 Ave neighs/atom = 332.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.925456004209, Press = -0.494196205207951 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 277.50165 -44660.587 0 -44588.883 3798.1365 37890.173 59000 272.61976 -44658.145 0 -44587.702 -2079.7564 37905.873 Loop time of 12.6557 on 1 procs for 1000 steps with 2000 atoms Performance: 6.827 ns/day, 3.515 hours/ns, 79.016 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.506 | 12.506 | 12.506 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049744 | 0.049744 | 0.049744 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086596 | 0.086596 | 0.086596 | 0.0 | 0.68 Other | | 0.01329 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 665544 ave 665544 max 665544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665544 Ave neighs/atom = 332.772 Neighbor list builds = 0 Dangerous builds = 0 37899.8994855228 ALL DONE Total wall time: 0:14:01