LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 9 9 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -10801.664 0 -10629.455 2746.043 66983.44 1000 341.78954 -10616.851 0 -10440.176 -1396.1855 68282.168 Loop time of 393.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.287 hours/ns, 2.542 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.33 | 388.33 | 388.33 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6668 | 0.6668 | 0.6668 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.4719 | 3.4719 | 3.4719 | 0.0 | 0.88 Other | | 0.963 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557552 ave 557552 max 557552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557552 Ave neighs/atom = 139.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 341.78954 -10616.851 0 -10440.176 -1396.1855 68282.168 2000 318.09458 -10620.3 0 -10455.873 -55.298116 68104.593 Loop time of 399.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.049 hours/ns, 2.501 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.53 | 395.53 | 395.53 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70107 | 0.70107 | 0.70107 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.1327 | 3.1327 | 3.1327 | 0.0 | 0.78 Other | | 0.4173 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561256 ave 561256 max 561256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561256 Ave neighs/atom = 140.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 318.09458 -10620.3 0 -10455.873 -55.298116 68104.593 3000 332.21479 -10620.856 0 -10449.13 433.14856 68059.461 Loop time of 382.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.136 hours/ns, 2.617 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378 | 378 | 378 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87719 | 0.87719 | 0.87719 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 3.0718 | 3.0718 | 3.0718 | 0.0 | 0.80 Other | | 0.1434 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562298 ave 562298 max 562298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562298 Ave neighs/atom = 140.575 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 332.21479 -10620.856 0 -10449.13 433.14856 68059.461 4000 339.01751 -10623.854 0 -10448.612 -264.20943 68118.978 Loop time of 372.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.232 ns/day, 103.363 hours/ns, 2.687 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 | 364.32 | 364.32 | 364.32 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.347 | 1.347 | 1.347 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.9738 | 5.9738 | 5.9738 | 0.0 | 1.61 Other | | 0.4619 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562570 ave 562570 max 562570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562570 Ave neighs/atom = 140.643 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 339.01751 -10623.854 0 -10448.612 -264.20943 68118.978 5000 333.27306 -10626.03 0 -10453.758 -865.88516 68162.973 Loop time of 355.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.809 hours/ns, 2.811 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 | 351.51 | 351.51 | 351.51 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39462 | 0.39462 | 0.39462 | 0.0 | 0.11 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 3.0491 | 3.0491 | 3.0491 | 0.0 | 0.86 Other | | 0.7582 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562328 ave 562328 max 562328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562328 Ave neighs/atom = 140.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.171147049827, Press = -326.978420023279 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 333.27306 -10626.03 0 -10453.758 -865.88516 68162.973 6000 333.46356 -10619.169 0 -10446.798 901.42213 68030.521 Loop time of 368.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.459 hours/ns, 2.711 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 364.49 | 364.49 | 364.49 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81616 | 0.81616 | 0.81616 | 0.0 | 0.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 2.9225 | 2.9225 | 2.9225 | 0.0 | 0.79 Other | | 0.6254 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561926 ave 561926 max 561926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561926 Ave neighs/atom = 140.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.687280509353, Press = -41.9104994555285 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 333.46356 -10619.169 0 -10446.798 901.42213 68030.521 7000 329.49658 -10624.031 0 -10453.711 615.01929 68026.192 Loop time of 365.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.543 hours/ns, 2.736 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 | 360.91 | 360.91 | 360.91 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0879 | 1.0879 | 1.0879 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.7904 | 2.7904 | 2.7904 | 0.0 | 0.76 Other | | 0.7653 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562711 ave 562711 max 562711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562711 Ave neighs/atom = 140.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.108508898064, Press = 9.64989623875441 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 329.49658 -10624.031 0 -10453.711 615.01929 68026.192 8000 338.25606 -10623.267 0 -10448.418 -1373.1863 68235.685 Loop time of 353.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.239 hours/ns, 2.828 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.45 | 348.45 | 348.45 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93985 | 0.93985 | 0.93985 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.7104 | 3.7104 | 3.7104 | 0.0 | 1.05 Other | | 0.5585 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562609 ave 562609 max 562609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562609 Ave neighs/atom = 140.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.143594622485, Press = -4.98807029960446 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 338.25606 -10623.267 0 -10448.418 -1373.1863 68235.685 9000 324.4571 -10624.243 0 -10456.527 391.45261 68041.661 Loop time of 358.614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.615 hours/ns, 2.789 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.35 | 352.35 | 352.35 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0059 | 1.0059 | 1.0059 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.604 | 4.604 | 4.604 | 0.0 | 1.28 Other | | 0.6587 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561849 ave 561849 max 561849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561849 Ave neighs/atom = 140.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703981054542, Press = -8.29921162997146 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 324.4571 -10624.243 0 -10456.527 391.45261 68041.661 10000 327.65842 -10622.274 0 -10452.903 193.07695 68069.137 Loop time of 330.794 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.887 hours/ns, 3.023 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 | 326.25 | 326.25 | 326.25 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2887 | 1.2887 | 1.2887 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.769 | 2.769 | 2.769 | 0.0 | 0.84 Other | | 0.4829 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562465 ave 562465 max 562465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562465 Ave neighs/atom = 140.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.670143825298, Press = -2.56424003011738 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 327.65842 -10622.274 0 -10452.903 193.07695 68069.137 11000 334.33966 -10622.461 0 -10449.637 196.14263 68081.655 Loop time of 354.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.582 hours/ns, 2.818 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.45 | 350.45 | 350.45 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78574 | 0.78574 | 0.78574 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.1675 | 3.1675 | 3.1675 | 0.0 | 0.89 Other | | 0.4909 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562359 ave 562359 max 562359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562359 Ave neighs/atom = 140.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819935050235, Press = -0.570333600613842 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 334.33966 -10622.461 0 -10449.637 196.14263 68081.655 12000 339.6357 -10623.911 0 -10448.35 -977.48597 68193.4 Loop time of 399.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 110.895 hours/ns, 2.505 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.74 | 394.74 | 394.74 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48606 | 0.48606 | 0.48606 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.1619 | 3.1619 | 3.1619 | 0.0 | 0.79 Other | | 0.8321 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562689 ave 562689 max 562689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562689 Ave neighs/atom = 140.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.668195456825, Press = -3.5738011292291 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 339.6357 -10623.911 0 -10448.35 -977.48597 68193.4 13000 327.43291 -10621.309 0 -10452.055 694.29025 68031.988 Loop time of 402.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.922 hours/ns, 2.482 timesteps/s 30.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.18 | 398.18 | 398.18 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56562 | 0.56562 | 0.56562 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 3.61 | 3.61 | 3.61 | 0.0 | 0.90 Other | | 0.5604 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561919 ave 561919 max 561919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561919 Ave neighs/atom = 140.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885225980116, Press = -7.68866470501897 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 327.43291 -10621.309 0 -10452.055 694.29025 68031.988 14000 335.5812 -10620.314 0 -10446.849 818.89517 68029.734 Loop time of 393.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.334 hours/ns, 2.541 timesteps/s 30.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.77 | 388.77 | 388.77 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3753 | 1.3753 | 1.3753 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.1345 | 3.1345 | 3.1345 | 0.0 | 0.80 Other | | 0.3227 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562817 ave 562817 max 562817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562817 Ave neighs/atom = 140.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.00181592747, Press = 0.307051360697421 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 335.5812 -10620.314 0 -10446.849 818.89517 68029.734 15000 331.93407 -10629.355 0 -10457.775 -823.9334 68144.757 Loop time of 383.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.487 hours/ns, 2.609 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.2 | 378.2 | 378.2 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73821 | 0.73821 | 0.73821 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.9806 | 3.9806 | 3.9806 | 0.0 | 1.04 Other | | 0.4331 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562469 ave 562469 max 562469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562469 Ave neighs/atom = 140.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888393420608, Press = -0.575239507316734 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 331.93407 -10629.355 0 -10457.775 -823.9334 68144.757 16000 335.82965 -10622.727 0 -10449.133 -206.28157 68122.083 Loop time of 379.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.322 hours/ns, 2.637 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 | 373.7 | 373.7 | 373.7 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93582 | 0.93582 | 0.93582 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.9213 | 3.9213 | 3.9213 | 0.0 | 1.03 Other | | 0.6003 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561891 ave 561891 max 561891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561891 Ave neighs/atom = 140.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769432721934, Press = -4.28734155629177 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 335.82965 -10622.727 0 -10449.133 -206.28157 68122.083 17000 335.38048 -10624.046 0 -10450.684 148.25342 68074.478 Loop time of 378.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.069 hours/ns, 2.644 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 | 374.67 | 374.67 | 374.67 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27177 | 0.27177 | 0.27177 | 0.0 | 0.07 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 2.7851 | 2.7851 | 2.7851 | 0.0 | 0.74 Other | | 0.5254 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562258 ave 562258 max 562258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562258 Ave neighs/atom = 140.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904171055614, Press = -1.67078141882427 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 335.38048 -10624.046 0 -10450.684 148.25342 68074.478 18000 333.34981 -10621.955 0 -10449.643 133.11329 68088.72 Loop time of 365.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.639 hours/ns, 2.733 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 360.83 | 360.83 | 360.83 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96645 | 0.96645 | 0.96645 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.3138 | 3.3138 | 3.3138 | 0.0 | 0.91 Other | | 0.7845 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562224 ave 562224 max 562224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562224 Ave neighs/atom = 140.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875421162801, Press = -0.914058436767155 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 333.34981 -10621.955 0 -10449.643 133.11329 68088.72 19000 328.10656 -10626.247 0 -10456.645 -122.98822 68082.718 Loop time of 366.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.831 hours/ns, 2.728 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 | 362.37 | 362.37 | 362.37 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6079 | 0.6079 | 0.6079 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.9665 | 2.9665 | 2.9665 | 0.0 | 0.81 Other | | 0.6451 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562458 ave 562458 max 562458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562458 Ave neighs/atom = 140.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.783936857745, Press = -1.66880837474524 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 328.10656 -10626.247 0 -10456.645 -122.98822 68082.718 20000 334.43739 -10620.797 0 -10447.922 121.67332 68098.702 Loop time of 356.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.927 hours/ns, 2.808 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 | 350.93 | 350.93 | 350.93 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2013 | 1.2013 | 1.2013 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.4392 | 3.4392 | 3.4392 | 0.0 | 0.97 Other | | 0.5681 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562511 ave 562511 max 562511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562511 Ave neighs/atom = 140.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.716261880941, Press = -2.70594678916074 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 334.43739 -10620.797 0 -10447.922 121.67332 68098.702 21000 334.16498 -10623.369 0 -10450.636 600.04588 68033.086 Loop time of 356.666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.074 hours/ns, 2.804 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 | 352.34 | 352.34 | 352.34 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1518 | 1.1518 | 1.1518 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.5925 | 2.5925 | 2.5925 | 0.0 | 0.73 Other | | 0.5845 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562487 ave 562487 max 562487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562487 Ave neighs/atom = 140.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.670303784002, Press = 0.123368007900547 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 334.16498 -10623.369 0 -10450.636 600.04588 68033.086 22000 334.32526 -10624.924 0 -10452.107 -1077.1168 68196.556 Loop time of 354.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.528 hours/ns, 2.819 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 | 351.34 | 351.34 | 351.34 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1816 | 1.1816 | 1.1816 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.731 | 1.731 | 1.731 | 0.0 | 0.49 Other | | 0.4535 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563045 ave 563045 max 563045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563045 Ave neighs/atom = 140.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.718656190685, Press = 0.00306209007809071 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 334.32526 -10624.924 0 -10452.107 -1077.1168 68196.556 23000 333.85027 -10620.384 0 -10447.813 -394.56628 68152.073 Loop time of 358.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.584 hours/ns, 2.789 timesteps/s 33.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.5 | 353.5 | 353.5 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76962 | 0.76962 | 0.76962 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.6429 | 3.6429 | 3.6429 | 0.0 | 1.02 Other | | 0.588 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561680 ave 561680 max 561680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561680 Ave neighs/atom = 140.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755315065835, Press = -3.61216216106651 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 333.85027 -10620.384 0 -10447.813 -394.56628 68152.073 24000 337.33078 -10626.153 0 -10451.783 456.38809 68033.865 Loop time of 342.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 95.009 hours/ns, 2.924 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.58 | 336.58 | 336.58 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1033 | 1.1033 | 1.1033 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.6877 | 3.6877 | 3.6877 | 0.0 | 1.08 Other | | 0.6622 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562324 ave 562324 max 562324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562324 Ave neighs/atom = 140.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736849543829, Press = -1.42313700448516 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 337.33078 -10626.153 0 -10451.783 456.38809 68033.865 25000 333.50514 -10626.589 0 -10454.196 -178.20189 68093.488 Loop time of 386.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.450 hours/ns, 2.585 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 | 380.73 | 380.73 | 380.73 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75333 | 0.75333 | 0.75333 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 4.3845 | 4.3845 | 4.3845 | 0.0 | 1.13 Other | | 0.9506 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562725 ave 562725 max 562725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562725 Ave neighs/atom = 140.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696160106937, Press = -0.374308276477957 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 333.50514 -10626.589 0 -10454.196 -178.20189 68093.488 26000 326.75878 -10621.739 0 -10452.833 -470.18732 68149.901 Loop time of 392.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.082 hours/ns, 2.546 timesteps/s 31.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.9 | 387.9 | 387.9 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76122 | 0.76122 | 0.76122 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.1971 | 3.1971 | 3.1971 | 0.0 | 0.81 Other | | 0.8403 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562103 ave 562103 max 562103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562103 Ave neighs/atom = 140.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732547828795, Press = -1.81429401595712 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 326.75878 -10621.739 0 -10452.833 -470.18732 68149.901 27000 328.78964 -10620.249 0 -10450.294 735.78089 68036.592 Loop time of 394.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.603 hours/ns, 2.534 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.78 | 389.78 | 389.78 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92917 | 0.92917 | 0.92917 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.4252 | 3.4252 | 3.4252 | 0.0 | 0.87 Other | | 0.4326 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562022 ave 562022 max 562022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562022 Ave neighs/atom = 140.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.671396722064, Press = -1.47678325171643 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 328.78964 -10620.249 0 -10450.294 735.78089 68036.592 28000 331.68607 -10624.31 0 -10452.858 143.14908 68064.639 Loop time of 394.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.602 hours/ns, 2.534 timesteps/s 31.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.79 | 388.79 | 388.79 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3287 | 1.3287 | 1.3287 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.9738 | 3.9738 | 3.9738 | 0.0 | 1.01 Other | | 0.4795 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562776 ave 562776 max 562776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562776 Ave neighs/atom = 140.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.677221338042, Press = 0.586438787502088 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 331.68607 -10624.31 0 -10452.858 143.14908 68064.639 29000 330.40028 -10618.921 0 -10448.133 -2468.6904 68366.233 Loop time of 399.481 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 110.967 hours/ns, 2.503 timesteps/s 30.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.28 | 394.28 | 394.28 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3156 | 1.3156 | 1.3156 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.018 | 3.018 | 3.018 | 0.0 | 0.76 Other | | 0.8636 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562270 ave 562270 max 562270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562270 Ave neighs/atom = 140.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.593394041211, Press = -0.687737881748556 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 330.40028 -10618.921 0 -10448.133 -2468.6904 68366.233 30000 334.07603 -10623.456 0 -10450.768 105.6636 68077.757 Loop time of 382.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.227 hours/ns, 2.615 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.69 | 375.69 | 375.69 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76535 | 0.76535 | 0.76535 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 5.5272 | 5.5272 | 5.5272 | 0.0 | 1.45 Other | | 0.4376 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561172 ave 561172 max 561172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561172 Ave neighs/atom = 140.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.600446807739, Press = -2.535344278279 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 334.07603 -10623.456 0 -10450.768 105.6636 68077.757 31000 331.72541 -10625.074 0 -10453.602 641.48677 68013.819 Loop time of 397.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.305 hours/ns, 2.518 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.23 | 389.23 | 389.23 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1552 | 1.1552 | 1.1552 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 6.1 | 6.1 | 6.1 | 0.0 | 1.54 Other | | 0.6194 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562432 ave 562432 max 562432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562432 Ave neighs/atom = 140.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.562205531737, Press = 0.116019263262515 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 331.72541 -10625.074 0 -10453.602 641.48677 68013.819 32000 332.86226 -10624.904 0 -10452.844 -575.34056 68144.53 Loop time of 431.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.959 hours/ns, 2.316 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 425.66 | 425.66 | 425.66 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5595 | 1.5595 | 1.5595 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 4.0507 | 4.0507 | 4.0507 | 0.0 | 0.94 Other | | 0.5786 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562670 ave 562670 max 562670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562670 Ave neighs/atom = 140.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616919764878, Press = -0.168688462882227 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 332.86226 -10624.904 0 -10452.844 -575.34056 68144.53 33000 337.58581 -10620.261 0 -10445.759 -472.15258 68159.715 Loop time of 424.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.867 hours/ns, 2.357 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.7 | 418.7 | 418.7 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81293 | 0.81293 | 0.81293 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.8173 | 3.8173 | 3.8173 | 0.0 | 0.90 Other | | 0.995 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561936 ave 561936 max 561936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561936 Ave neighs/atom = 140.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676161619991, Press = -1.50872857147943 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 337.58581 -10620.261 0 -10445.759 -472.15258 68159.715 34000 333.04334 -10622.104 0 -10449.95 1134.0003 67985.074 Loop time of 425.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.087 hours/ns, 2.352 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.79 | 418.79 | 418.79 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66245 | 0.66245 | 0.66245 | 0.0 | 0.16 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 5.0921 | 5.0921 | 5.0921 | 0.0 | 1.20 Other | | 0.5715 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561943 ave 561943 max 561943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561943 Ave neighs/atom = 140.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702567032457, Press = -0.785674575136945 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 333.04334 -10622.104 0 -10449.95 1134.0003 67985.074 35000 325.95273 -10620.951 0 -10452.463 -254.0499 68127.494 Loop time of 435.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.854 hours/ns, 2.298 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.65 | 429.65 | 429.65 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90009 | 0.90009 | 0.90009 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.8343 | 3.8343 | 3.8343 | 0.0 | 0.88 Other | | 0.6849 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562789 ave 562789 max 562789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562789 Ave neighs/atom = 140.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715227248798, Press = 1.28820363002714 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 325.95273 -10620.951 0 -10452.463 -254.0499 68127.494 36000 329.54382 -10624.312 0 -10453.967 -688.1106 68152.977 Loop time of 431.369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.825 hours/ns, 2.318 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 425.3 | 425.3 | 425.3 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99224 | 0.99224 | 0.99224 | 0.0 | 0.23 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 4.3119 | 4.3119 | 4.3119 | 0.0 | 1.00 Other | | 0.7673 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562283 ave 562283 max 562283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562283 Ave neighs/atom = 140.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.644134909201, Press = -0.851877302866301 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 329.54382 -10624.312 0 -10453.967 -688.1106 68152.977 37000 338.80159 -10626.087 0 -10450.957 72.829792 68078.451 Loop time of 424.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.847 hours/ns, 2.357 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.09 | 418.09 | 418.09 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.194 | 1.194 | 1.194 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.4401 | 4.4401 | 4.4401 | 0.0 | 1.05 Other | | 0.5269 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562066 ave 562066 max 562066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562066 Ave neighs/atom = 140.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.637556490216, Press = -0.955061869850034 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 338.80159 -10626.087 0 -10450.957 72.829792 68078.451 38000 336.52187 -10624.292 0 -10450.34 92.04083 68081.998 Loop time of 418.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.284 hours/ns, 2.389 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 | 413.06 | 413.06 | 413.06 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4772 | 1.4772 | 1.4772 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 3.4913 | 3.4913 | 3.4913 | 0.0 | 0.83 Other | | 0.5972 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562518 ave 562518 max 562518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562518 Ave neighs/atom = 140.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.621561631722, Press = 0.0258047024699965 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 336.52187 -10624.292 0 -10450.34 92.04083 68081.998 39000 340.22767 -10620.934 0 -10445.066 -739.63935 68187.272 Loop time of 416.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.624 hours/ns, 2.402 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.23 | 411.23 | 411.23 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1148 | 1.1148 | 1.1148 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.2018 | 3.2018 | 3.2018 | 0.0 | 0.77 Other | | 0.701 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562437 ave 562437 max 562437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562437 Ave neighs/atom = 140.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691261889046, Press = -0.517072191111425 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 340.22767 -10620.934 0 -10445.066 -739.63935 68187.272 40000 333.79445 -10626.569 0 -10454.027 264.92643 68048.866 Loop time of 401.492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.526 hours/ns, 2.491 timesteps/s 30.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 397.2 | 397.2 | 397.2 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49122 | 0.49122 | 0.49122 | 0.0 | 0.12 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 3.1799 | 3.1799 | 3.1799 | 0.0 | 0.79 Other | | 0.6194 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562009 ave 562009 max 562009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562009 Ave neighs/atom = 140.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717347964859, Press = -2.06404341110085 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 333.79445 -10626.569 0 -10454.027 264.92643 68048.866 41000 336.00303 -10620.077 0 -10446.393 990.58031 68010.498 Loop time of 400.278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.188 hours/ns, 2.498 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.46 | 395.46 | 395.46 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3223 | 1.3223 | 1.3223 | 0.0 | 0.33 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 3.1254 | 3.1254 | 3.1254 | 0.0 | 0.78 Other | | 0.3713 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562449 ave 562449 max 562449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562449 Ave neighs/atom = 140.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.735146353628, Press = 0.33981865853926 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 336.00303 -10620.077 0 -10446.393 990.58031 68010.498 42000 325.99668 -10624.107 0 -10455.596 -610.20582 68145.43 Loop time of 399.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 110.985 hours/ns, 2.503 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.16 | 394.16 | 394.16 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93038 | 0.93038 | 0.93038 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.8198 | 3.8198 | 3.8198 | 0.0 | 0.96 Other | | 0.6329 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562854 ave 562854 max 562854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562854 Ave neighs/atom = 140.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719539760244, Press = 0.271578776973574 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 325.99668 -10624.107 0 -10455.596 -610.20582 68145.43 43000 334.25572 -10622.462 0 -10449.681 -644.99916 68167.785 Loop time of 391.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 108.847 hours/ns, 2.552 timesteps/s 31.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386.26 | 386.26 | 386.26 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74513 | 0.74513 | 0.74513 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 4.2479 | 4.2479 | 4.2479 | 0.0 | 1.08 Other | | 0.5919 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562259 ave 562259 max 562259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562259 Ave neighs/atom = 140.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700428223875, Press = -1.38702940900595 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 334.25572 -10622.462 0 -10449.681 -644.99916 68167.785 44000 338.2555 -10625.637 0 -10450.789 813.99366 68002.165 Loop time of 373.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.810 hours/ns, 2.676 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.6 | 369.6 | 369.6 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87133 | 0.87133 | 0.87133 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.6808 | 2.6808 | 2.6808 | 0.0 | 0.72 Other | | 0.567 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562152 ave 562152 max 562152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562152 Ave neighs/atom = 140.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703095548585, Press = -0.55818755315965 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 338.2555 -10625.637 0 -10450.789 813.99366 68002.165 45000 340.95276 -10620.679 0 -10444.437 -250.01451 68138.395 Loop time of 372.628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.232 ns/day, 103.508 hours/ns, 2.684 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 | 359.3 | 359.3 | 359.3 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4323 | 1.4323 | 1.4323 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 7.8786 | 7.8786 | 7.8786 | 0.0 | 2.11 Other | | 4.02 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562938 ave 562938 max 562938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562938 Ave neighs/atom = 140.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754574384856, Press = 0.216372922646303 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 340.95276 -10620.679 0 -10444.437 -250.01451 68138.395 46000 335.64798 -10621.713 0 -10448.213 -413.93746 68150.497 Loop time of 338.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.124 hours/ns, 2.951 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.19 | 335.19 | 335.19 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6254 | 0.6254 | 0.6254 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.3662 | 2.3662 | 2.3662 | 0.0 | 0.70 Other | | 0.6609 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562165 ave 562165 max 562165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562165 Ave neighs/atom = 140.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75528669574, Press = -0.566064272125939 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 335.64798 -10621.713 0 -10448.213 -413.93746 68150.497 47000 331.14756 -10626.346 0 -10455.172 288.60182 68043.299 Loop time of 363.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.073 hours/ns, 2.748 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 359.93 | 359.93 | 359.93 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56065 | 0.56065 | 0.56065 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.7137 | 2.7137 | 2.7137 | 0.0 | 0.75 Other | | 0.6557 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562305 ave 562305 max 562305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562305 Ave neighs/atom = 140.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774790716946, Press = -0.536936110958643 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 331.14756 -10626.346 0 -10455.172 288.60182 68043.299 48000 335.30922 -10624.075 0 -10450.75 -92.23653 68100.425 Loop time of 357.279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.244 hours/ns, 2.799 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.43 | 352.43 | 352.43 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0705 | 1.0705 | 1.0705 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.9761 | 2.9761 | 2.9761 | 0.0 | 0.83 Other | | 0.7989 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562625 ave 562625 max 562625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562625 Ave neighs/atom = 140.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792565178573, Press = -0.427804791886412 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 335.30922 -10624.075 0 -10450.75 -92.23653 68100.425 49000 327.43639 -10622.196 0 -10452.94 -103.33484 68106.89 Loop time of 354.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.474 hours/ns, 2.821 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 | 350.24 | 350.24 | 350.24 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.07 | 1.07 | 1.07 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 2.8769 | 2.8769 | 2.8769 | 0.0 | 0.81 Other | | 0.3217 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562494 ave 562494 max 562494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562494 Ave neighs/atom = 140.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.823779570461, Press = -0.444319503918634 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 327.43639 -10622.196 0 -10452.94 -103.33484 68106.89 50000 335.73687 -10616.375 0 -10442.829 -63.038143 68137.746 Loop time of 346.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.388 hours/ns, 2.882 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 342.53 | 342.53 | 342.53 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86434 | 0.86434 | 0.86434 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.9931 | 2.9931 | 2.9931 | 0.0 | 0.86 Other | | 0.611 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562346 ave 562346 max 562346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562346 Ave neighs/atom = 140.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863734718544, Press = -0.435880995192364 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 335.73687 -10616.375 0 -10442.829 -63.038143 68137.746 51000 328.60852 -10621.44 0 -10451.578 -146.72531 68117.398 Loop time of 354.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.478 hours/ns, 2.821 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.34 | 350.34 | 350.34 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63789 | 0.63789 | 0.63789 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 3.1181 | 3.1181 | 3.1181 | 0.0 | 0.88 Other | | 0.4286 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562076 ave 562076 max 562076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562076 Ave neighs/atom = 140.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892739741727, Press = -0.623517319470189 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 328.60852 -10621.44 0 -10451.578 -146.72531 68117.398 52000 331.63033 -10622.188 0 -10450.765 284.26913 68070.377 Loop time of 343.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.251 ns/day, 95.441 hours/ns, 2.910 timesteps/s 35.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 339.46 | 339.46 | 339.46 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76527 | 0.76527 | 0.76527 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.9925 | 2.9925 | 2.9925 | 0.0 | 0.87 Other | | 0.3673 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562329 ave 562329 max 562329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562329 Ave neighs/atom = 140.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91487362553, Press = -0.538670674696742 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 331.63033 -10622.188 0 -10450.765 284.26913 68070.377 53000 329.67591 -10624.429 0 -10454.016 -160.6672 68098.749 Loop time of 352.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 97.903 hours/ns, 2.837 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.72 | 348.72 | 348.72 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83111 | 0.83111 | 0.83111 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.3628 | 2.3628 | 2.3628 | 0.0 | 0.67 Other | | 0.5394 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562311 ave 562311 max 562311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562311 Ave neighs/atom = 140.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923574032017, Press = -0.141783049031902 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 329.67591 -10624.429 0 -10454.016 -160.6672 68098.749 54000 330.74325 -10617.559 0 -10446.594 -534.17162 68180.392 Loop time of 352.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 97.930 hours/ns, 2.836 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.23 | 348.23 | 348.23 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85917 | 0.85917 | 0.85917 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.8815 | 2.8815 | 2.8815 | 0.0 | 0.82 Other | | 0.5719 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562444 ave 562444 max 562444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562444 Ave neighs/atom = 140.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935756596865, Press = -0.502844269180161 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 330.74325 -10617.559 0 -10446.594 -534.17162 68180.392 55000 332.60124 -10622.679 0 -10450.754 634.23215 68036.9 Loop time of 345.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 95.845 hours/ns, 2.898 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 339.96 | 339.96 | 339.96 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47477 | 0.47477 | 0.47477 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.9447 | 3.9447 | 3.9447 | 0.0 | 1.14 Other | | 0.6609 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562111 ave 562111 max 562111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562111 Ave neighs/atom = 140.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938701540823, Press = -0.929451353236508 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 332.60124 -10622.679 0 -10450.754 634.23215 68036.9 56000 344.48761 -10626.746 0 -10448.677 526.81529 68034.281 Loop time of 343.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.310 hours/ns, 2.914 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 339.02 | 339.02 | 339.02 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7052 | 0.7052 | 0.7052 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.8636 | 2.8636 | 2.8636 | 0.0 | 0.83 Other | | 0.5258 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562441 ave 562441 max 562441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562441 Ave neighs/atom = 140.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957580931468, Press = 0.299614573257814 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 344.48761 -10626.746 0 -10448.677 526.81529 68034.281 57000 332.14599 -10626.208 0 -10454.518 -1249.3242 68206.361 Loop time of 321.782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.269 ns/day, 89.384 hours/ns, 3.108 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.73 | 317.73 | 317.73 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62948 | 0.62948 | 0.62948 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 2.7075 | 2.7075 | 2.7075 | 0.0 | 0.84 Other | | 0.7187 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562892 ave 562892 max 562892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562892 Ave neighs/atom = 140.723 Neighbor list builds = 0 Dangerous builds = 0 68096.4728656774 ALL DONE Total wall time: 5:59:48 ing up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 260.64626 -10655.662 0 -10520.931 210.6454 67830.213 58000 275.95524 -10656.964 0 -10514.32 -800.50341 67933.655 Loop time of 327.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.264 ns/day, 90.840 hours/ns, 3.058 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 | 322.17 | 322.17 | 322.17 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93221 | 0.93221 | 0.93221 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.1963 | 3.1963 | 3.1963 | 0.0 | 0.98 Other | | 0.7222 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563236 ave 563236 max 563236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563236 Ave neighs/atom = 140.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449034125886, Press = -0.225720699794065 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 275.95524 -10656.964 0 -10514.32 -800.50341 67933.655 59000 273.03959 -10656.518 0 -10515.381 -652.1752 67916.891 Loop time of 298.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.289 ns/day, 82.905 hours/ns, 3.351 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.41 | 294.41 | 294.41 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83447 | 0.83447 | 0.83447 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.3135 | 2.3135 | 2.3135 | 0.0 | 0.78 Other | | 0.9014 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562705 ave 562705 max 562705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562705 Ave neighs/atom = 140.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417857341768, Press = 0.48062062646404 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 273.03959 -10656.518 0 -10515.381 -652.1752 67916.891 60000 273.69398 -10654.335 0 -10512.86 1457.563 67724.831 Loop time of 291.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.094 hours/ns, 3.425 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.35 | 288.35 | 288.35 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60131 | 0.60131 | 0.60131 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.6212 | 2.6212 | 2.6212 | 0.0 | 0.90 Other | | 0.364 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562952 ave 562952 max 562952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562952 Ave neighs/atom = 140.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410643468405, Press = 1.18561107892192 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 273.69398 -10654.335 0 -10512.86 1457.563 67724.831 61000 272.22026 -10655.168 0 -10514.454 928.8864 67775.77 Loop time of 296.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.291 ns/day, 82.480 hours/ns, 3.368 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 | 293.4 | 293.4 | 293.4 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72461 | 0.72461 | 0.72461 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.3545 | 2.3545 | 2.3545 | 0.0 | 0.79 Other | | 0.4496 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563516 ave 563516 max 563516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563516 Ave neighs/atom = 140.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406942735875, Press = -0.183432037048047 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 272.22026 -10655.168 0 -10514.454 928.8864 67775.77 62000 277.8444 -10652.738 0 -10509.117 -136.84473 67897.562 Loop time of 302.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.286 ns/day, 84.060 hours/ns, 3.305 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.18 | 299.18 | 299.18 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54415 | 0.54415 | 0.54415 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.4136 | 2.4136 | 2.4136 | 0.0 | 0.80 Other | | 0.4754 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563402 ave 563402 max 563402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563402 Ave neighs/atom = 140.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399003457128, Press = -0.100365655384506 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 277.8444 -10652.738 0 -10509.117 -136.84473 67897.562 63000 272.12701 -10656.891 0 -10516.226 -568.04863 67914.096 Loop time of 284.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 79.013 hours/ns, 3.516 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 | 280.92 | 280.92 | 280.92 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61891 | 0.61891 | 0.61891 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.4698 | 2.4698 | 2.4698 | 0.0 | 0.87 Other | | 0.4424 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562963 ave 562963 max 562963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562963 Ave neighs/atom = 140.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410017097426, Press = 0.171087711174904 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 272.12701 -10656.891 0 -10516.226 -568.04863 67914.096 64000 269.95261 -10653.855 0 -10514.313 -103.32924 67879.231 Loop time of 278.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.444 hours/ns, 3.587 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.96 | 274.96 | 274.96 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56962 | 0.56962 | 0.56962 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.7333 | 2.7333 | 2.7333 | 0.0 | 0.98 Other | | 0.5334 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563036 ave 563036 max 563036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563036 Ave neighs/atom = 140.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403904696014, Press = 0.662401069268857 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 269.95261 -10653.855 0 -10514.313 -103.32924 67879.231 65000 276.73714 -10655.394 0 -10512.346 1307.236 67742.296 Loop time of 269.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.321 ns/day, 74.724 hours/ns, 3.717 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 | 265.61 | 265.61 | 265.61 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7944 | 0.7944 | 0.7944 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 2.1502 | 2.1502 | 2.1502 | 0.0 | 0.80 Other | | 0.4525 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563056 ave 563056 max 563056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563056 Ave neighs/atom = 140.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.38893545676, Press = 0.431962206983033 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 276.73714 -10655.394 0 -10512.346 1307.236 67742.296 66000 274.031 -10657.444 0 -10515.794 360.89839 67817.346 Loop time of 275.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.548 hours/ns, 3.629 timesteps/s 43.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.16 | 271.16 | 271.16 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0468 | 1.0468 | 1.0468 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.7933 | 2.7933 | 2.7933 | 0.0 | 1.01 Other | | 0.5733 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563599 ave 563599 max 563599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563599 Ave neighs/atom = 140.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356869422157, Press = -0.120799395059034 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pE_pair E_mol TotEng Press Volume 66000 316.94623 -10634.126 0 -10470.293 602.8836 67955.074 67000 312.66534 -10636.407 0 -10474.787 -2116.2852 68215.428 Loop time of 322.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.268 ns/day, 89.663 hours/ns, 3.098 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318.45 | 318.45 | 318.45 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66874 | 0.66874 | 0.66874 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 2.8781 | 2.8781 | 2.8781 | 0.0 | 0.89 Other | | 0.7896 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563003 ave 563003 max 563003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563003 Ave neighs/atom = 140.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.718730105411, Press = -0.0503541826049213 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 312.66534 -10636.407 0 -10474.787 -2116.2852 68215.428 68000 319.06176 -10633.4 0 -10468.473 915.00295 67932.676 Loop time of 313.836 on 1 procs for 1000 steps with 4000 atoms Performance: 0.275 ns/day, 87.177 hours/ns, 3.186 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.02 | 310.02 | 310.02 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99813 | 0.99813 | 0.99813 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.4866 | 2.4866 | 2.4866 | 0.0 | 0.79 Other | | 0.3301 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561958 ave 561958 max 561958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561958 Ave neighs/atom = 140.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.725795084772, Press = -0.209189425917074 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 319.06176 -10633.4 0 -10468.473 915.00295 67932.676 69000 315.08234 -10633.389 0 -10470.519 -504.03221 68074.685 Loop time of 314.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.275 ns/day, 87.275 hours/ns, 3.183 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.25 | 311.25 | 311.25 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4794 | 0.4794 | 0.4794 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.0247 | 2.0247 | 2.0247 | 0.0 | 0.64 Other | | 0.4352 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562835 ave 562835 max 562835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562835 Ave neighs/atom = 140.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.741467324458, Press = 0.0210445789645065 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 315.08234 -10633.389 0 -10470.519 -504.03221 68074.685 70000 313.18812 -10634.546 0 -10472.656 370.16397 67976.652 Loop time of 312.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.277 ns/day, 86.785 hours/ns, 3.201 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.31 | 291.31 | 291.31 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.0273 | 5.0273 | 5.0273 | 0.0 | 1.61 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 15.033 | 15.033 | 15.033 | 0.0 | 4.81 Other | | 1.053 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562672 ave 562672 max 562672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562672 Ave neighs/atom = 140.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.782353315078, Press = -0.375136858151649 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 313.18812 -10634.546 0 -10472.656 370.16397 67976.652 71000 311.6531 -10628.628 0 -10467.531 -237.15243 68069.311 Loop time of 358.454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.571 hours/ns, 2.790 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 | 354.48 | 354.48 | 354.48 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92397 | 0.92397 | 0.92397 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.4457 | 2.4457 | 2.4457 | 0.0 | 0.68 Other | | 0.6055 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562848 ave 562848 max 562848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562848 Ave neighs/atom = 140.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.805330527373, Press = 0.410219552927033 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 311.6531 -10628.628 0 -10467.531 -237.15243 68069.311 72000 314.40375 -10632.838 0 -10470.319 249.44377 67997.446 Loop time of 357.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.372 hours/ns, 2.795 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 | 352.82 | 352.82 | 352.82 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88416 | 0.88416 | 0.88416 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.3421 | 3.3421 | 3.3421 | 0.0 | 0.93 Other | | 0.6906 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562736 ave 562736 max 562736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562736 Ave neighs/atom = 140.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.798125040983, Press = -1.03645903551395 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 314.40375 -10632.838 0 -10470.319 249.44377 67997.446 73000 314.49097 -10633.88 0 -10471.317 140.97054 68004.585 Loop time of 358.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.690 hours/ns, 2.786 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 | 353.32 | 353.32 | 353.32 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82234 | 0.82234 | 0.82234 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.9625 | 3.9625 | 3.9625 | 0.0 | 1.10 Other | | 0.7757 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562720 ave 562720 max 562720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562720 Ave neighs/atom = 140.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.809001934316, Press = 0.354399084535937 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 314.49097 -10633.88 0 -10471.317 140.97054 68004.585 74000 305.1322 -10636.793 0 -10479.067 -291.98207 68029.681 Loop time of 362.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.637 hours/ns, 2.760 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 | 358.22 | 358.22 | 358.22 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4252 | 0.4252 | 0.4252 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.0222 | 3.0222 | 3.0222 | 0.0 | 0.83 Other | | 0.6248 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562407 ave 562407 max 562407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562407 Ave neighs/atom = 140.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.78796640662, Press = -0.361943323214748 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 305.1322 -10636.793 0 -10479.067 -291.98207 68029.681 75000 314.9501 -10633.329 0 -10470.528 630.69325 67957.78 Loop time of 359.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.827 hours/ns, 2.783 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 | 355.1 | 355.1 | 355.1 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1438 | 1.1438 | 1.1438 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.4915 | 2.4915 | 2.4915 | 0.0 | 0.69 Other | | 0.6456 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562634 ave 562634 max 562634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562634 Ave neighs/atom = 140.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.779047014279, Press = 0.187457757188507 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 314.9501 -10633.329 0 -10470.528 630.69325 67957.78 76000 315.41947 -10636.206 0 -10473.162 -1163.2826 68128.488 Loop time of 342.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.245 hours/ns, 2.916 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.87 | 337.87 | 337.87 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54521 | 0.54521 | 0.54521 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.6745 | 3.6745 | 3.6745 | 0.0 | 1.07 Other | | 0.7952 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562837 ave 562837 max 562837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562837 Ave neighs/atom = 140.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.788995121765, Press = -0.258895656647933 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 315.41947 -10636.206 0 -10473.162 -1163.2826 68128.488 77000 320.78978 -10635.955 0 -10470.135 1843.8828 67824.66 Loop time of 357.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.197 hours/ns, 2.800 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 | 342.51 | 342.51 | 342.51 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0878 | 1.0878 | 1.0878 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 9.5164 | 9.5164 | 9.5164 | 0.0 | 2.66 Other | | 3.996 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561934 ave 561934 max 561934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561934 Ave neighs/atom = 140.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.784107395943, Press = -0.0490340117901412 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 320.78978 -10635.955 0 -10470.135 1843.8828 67824.66 78000 308.69805 -10635.163 0 -10475.594 -907.91747 68095.346 Loop time of 343.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.251 ns/day, 95.493 hours/ns, 2.909 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.65 | 332.65 | 332.65 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82221 | 0.82221 | 0.82221 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 8.4349 | 8.4349 | 8.4349 | 0.0 | 2.45 Other | | 1.868 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563509 ave 563509 max 563509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563509 Ave neighs/atom = 140.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.777602814558, Press = 0.219252337120771 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 308.69805 -10635.163 0 -10475.594 -907.91747 68095.346 79000 318.10333 -10632.834 0 -10468.403 302.65016 67993.174 Loop time of 329.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.262 ns/day, 91.647 hours/ns, 3.031 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 | 322.28 | 322.28 | 322.28 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1079 | 1.1079 | 1.1079 | 0.0 | 0.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 4.332 | 4.332 | 4.332 | 0.0 | 1.31 Other | | 2.208 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562505 ave 562505 max 562505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562505 Ave neighs/atom = 140.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.782919169883, Press = -0.271064649578437 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 318.10333 -10632.834 0 -10468.403 302.65016 67993.174 80000 313.90801 -10635.191 0 -10472.929 -397.89398 68050.256 Loop time of 367.381 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 102.050 hours/ns, 2.722 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.02 | 353.02 | 353.02 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98763 | 0.98763 | 0.98763 | 0.0 | 0.27 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 12.76 | 12.76 | 12.76 | 0.0 | 3.47 Other | | 0.6141 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563125 ave 563125 max 563125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563125 Ave neighs/atom = 140.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796047167402, Press = 0.319440526914362 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 313.90801 -10635.191 0 -10472.929 -397.89398 68050.256 81000 311.21671 -10625.171 0 -10464.299 39.107984 68059.814 Loop time of 295.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.178 hours/ns, 3.380 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.34 | 292.34 | 292.34 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57936 | 0.57936 | 0.57936 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.4592 | 2.4592 | 2.4592 | 0.0 | 0.83 Other | | 0.4597 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562619 ave 562619 max 562619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562619 Ave neighs/atom = 140.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82502853336, Press = -0.421351137614471 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 311.21671 -10625.171 0 -10464.299 39.107984 68059.814 82000 308.66643 -10632.969 0 -10473.416 988.11215 67918.463 Loop time of 301.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.287 ns/day, 83.665 hours/ns, 3.320 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.29 | 296.29 | 296.29 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66454 | 0.66454 | 0.66454 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.6729 | 3.6729 | 3.6729 | 0.0 | 1.22 Other | | 0.564 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562662 ave 562662 max 562662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562662 Ave neighs/atom = 140.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841367907597, Press = 0.58276975737708 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 308.66643 -10632.969 0 -10473.416 988.11215 67918.463 83000 311.07048 -10632.698 0 -10471.902 -1359.067 68158.811 Loop time of 295.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.160 hours/ns, 3.381 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.55 | 291.55 | 291.55 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8104 | 0.8104 | 0.8104 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.6881 | 2.6881 | 2.6881 | 0.0 | 0.91 Other | | 0.7226 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563100 ave 563100 max 563100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563100 Ave neighs/atom = 140.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853257182372, Press = -0.396372692650215 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 311.07048 -10632.698 0 -10471.902 -1359.067 68158.811 84000 316.2451 -10634.624 0 -10471.154 749.10235 67937.303 Loop time of 287.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.737 hours/ns, 3.484 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.45 | 271.45 | 271.45 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.1873 | 5.1873 | 5.1873 | 0.0 | 1.81 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 9.6205 | 9.6205 | 9.6205 | 0.0 | 3.35 Other | | 0.7965 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562095 ave 562095 max 562095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562095 Ave neighs/atom = 140.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855236600117, Press = 0.0229006306530532 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 316.2451 -10634.624 0 -10471.154 749.10235 67937.303 85000 312.17275 -10632.942 0 -10471.576 -678.53395 68093.645 Loop time of 265.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.326 ns/day, 73.686 hours/ns, 3.770 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 | 261.95 | 261.95 | 261.95 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9406 | 0.9406 | 0.9406 | 0.0 | 0.35 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 2.1948 | 2.1948 | 2.1948 | 0.0 | 0.83 Other | | 0.189 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563074 ave 563074 max 563074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563074 Ave neighs/atom = 140.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884268539992, Press = 0.0531952827151415 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 312.17275 -10632.942 0 -10471.576 -678.53395 68093.645 86000 314.7875 -10635.451 0 -10472.733 526.53297 67954.1 Loop time of 270.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 75.065 hours/ns, 3.701 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.04 | 267.04 | 267.04 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69107 | 0.69107 | 0.69107 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.0253 | 2.0253 | 2.0253 | 0.0 | 0.75 Other | | 0.4771 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562406 ave 562406 max 562406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562406 Ave neighs/atom = 140.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881620610897, Press = 0.029097567976872 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 314.7875 -10635.451 0 -10472.733 526.53297 67954.1 87000 310.73099 -10635.272 0 -10474.651 -954.39397 68101.824 Loop time of 296.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.241 hours/ns, 3.378 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 | 290.95 | 290.95 | 290.95 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66038 | 0.66038 | 0.66038 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 3.8416 | 3.8416 | 3.8416 | 0.0 | 1.30 Other | | 0.621 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563137 ave 563137 max 563137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563137 Ave neighs/atom = 140.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890121679841, Press = -0.0191449292985807 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 310.73099 -10635.272 0 -10474.651 -954.39397 68101.824 88000 311.19773 -10633.783 0 -10472.922 2080.6447 67807.277 Loop time of 320.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.270 ns/day, 88.917 hours/ns, 3.124 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.62 | 313.62 | 313.62 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52497 | 0.52497 | 0.52497 | 0.0 | 0.16 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 3.3355 | 3.3355 | 3.3355 | 0.0 | 1.04 Other | | 2.62 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562386 ave 562386 max 562386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562386 Ave neighs/atom = 140.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884670719209, Press = -0.19599098961009 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 311.19773 -10633.783 0 -10472.922 2080.6447 67807.277 89000 306.72342 -10636.58 0 -10478.031 -728.84143 68070.502 Loop time of 318.411 on 1 procs for 1000 steps with 4000 atoms Performance: 0.271 ns/day, 88.447 hours/ns, 3.141 timesteps/s 37.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.06 | 314.06 | 314.06 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55815 | 0.55815 | 0.55815 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.1656 | 3.1656 | 3.1656 | 0.0 | 0.99 Other | | 0.6257 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563687 ave 563687 max 563687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563687 Ave neighs/atom = 140.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891269398641, Press = 0.290585033179201 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 306.72342 -10636.58 0 -10478.031 -728.84143 68070.502 90000 315.1403 -10633.5 0 -10470.601 129.7428 68005.147 Loop time of 313.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.276 ns/day, 87.101 hours/ns, 3.189 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.73 | 309.73 | 309.73 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8479 | 0.8479 | 0.8479 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.387 | 2.387 | 2.387 | 0.0 | 0.76 Other | | 0.5948 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562487 ave 562487 max 562487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562487 Ave neighs/atom = 140.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888107968951, Press = -0.2514522173057 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 315.1403 -10633.5 0 -10470.601 129.7428 68005.147 91000 309.3383 -10636.242 0 -10476.342 -174.84667 68021.219 Loop time of 315.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.274 ns/day, 87.598 hours/ns, 3.171 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.63 | 311.63 | 311.63 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21531 | 0.21531 | 0.21531 | 0.0 | 0.07 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 2.9865 | 2.9865 | 2.9865 | 0.0 | 0.95 Other | | 0.5243 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562830 ave 562830 max 562830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562830 Ave neighs/atom = 140.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871977390312, Press = 0.290452794886051 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 309.3383 -10636.242 0 -10476.342 -174.84667 68021.219 92000 309.92673 -10630.667 0 -10470.462 -48.483752 68034.726 Loop time of 311.349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.278 ns/day, 86.486 hours/ns, 3.212 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.69 | 306.69 | 306.69 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86252 | 0.86252 | 0.86252 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 3.412 | 3.412 | 3.412 | 0.0 | 1.10 Other | | 0.3803 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562733 ave 562733 max 562733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562733 Ave neighs/atom = 140.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85156990839, Press = -0.456989808983098 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 309.92673 -10630.667 0 -10470.462 -48.483752 68034.726 93000 311.31874 -10637.571 0 -10476.647 816.88494 67910.051 Loop time of 354.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.540 hours/ns, 2.819 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 | 350.26 | 350.26 | 350.26 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1369 | 1.1369 | 1.1369 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.1104 | 3.1104 | 3.1104 | 0.0 | 0.88 Other | | 0.2337 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562934 ave 562934 max 562934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562934 Ave neighs/atom = 140.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840656608651, Press = 0.71000806291696 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 311.31874 -10637.571 0 -10476.647 816.88494 67910.051 94000 314.94585 -10632.91 0 -10470.111 -499.09382 68072.045 Loop time of 371.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 103.085 hours/ns, 2.695 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 | 366.66 | 366.66 | 366.66 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91715 | 0.91715 | 0.91715 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 3.0043 | 3.0043 | 3.0043 | 0.0 | 0.81 Other | | 0.5224 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563192 ave 563192 max 563192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563192 Ave neighs/atom = 140.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825562615463, Press = -0.191766524785828 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 314.94585 -10632.91 0 -10470.111 -499.09382 68072.045 95000 312.62681 -10633.657 0 -10472.057 583.17071 67961.386 Loop time of 363.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.977 hours/ns, 2.751 timesteps/s 32.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.21 | 354.21 | 354.21 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96088 | 0.96088 | 0.96088 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 7.9138 | 7.9138 | 7.9138 | 0.0 | 2.18 Other | | 0.4352 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562234 ave 562234 max 562234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562234 Ave neighs/atom = 140.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.829288996251, Press = 0.180143309161846 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 312.62681 -10633.657 0 -10472.057 583.17071 67961.386 96000 315.17783 -10629.848 0 -10466.929 -457.19918 68088.62 Loop time of 369.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.615 hours/ns, 2.707 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 | 347.78 | 347.78 | 347.78 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.743 | 9.743 | 9.743 | 0.0 | 2.64 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 11.005 | 11.005 | 11.005 | 0.0 | 2.98 Other | | 0.8913 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563060 ave 563060 max 563060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563060 Ave neighs/atom = 140.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85104754075, Press = 0.0800242390230737 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 315.17783 -10629.848 0 -10466.929 -457.19918 68088.62 97000 312.21543 -10633.231 0 -10471.843 832.04643 67942.208 Loop time of 340.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.613 hours/ns, 2.936 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.46 | 336.46 | 336.46 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94843 | 0.94843 | 0.94843 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.8482 | 2.8482 | 2.8482 | 0.0 | 0.84 Other | | 0.3513 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562290 ave 562290 max 562290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562290 Ave neighs/atom = 140.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854866649455, Press = -0.275710394026055 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 312.21543 -10633.231 0 -10471.843 832.04643 67942.208 98000 315.98192 -10632.184 0 -10468.849 -909.68674 68120.425 Loop time of 342.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.252 hours/ns, 2.916 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.98 | 338.98 | 338.98 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83778 | 0.83778 | 0.83778 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.4085 | 2.4085 | 2.4085 | 0.0 | 0.70 Other | | 0.6778 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563030 ave 563030 max 563030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563030 Ave neighs/atom = 140.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864118433684, Press = 0.627918179321246 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 315.98192 -10632.184 0 -10468.849 -909.68674 68120.425 99000 304.1909 -10633.793 0 -10476.554 300.35197 67982.227 Loop time of 322.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.268 ns/day, 89.563 hours/ns, 3.101 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318.55 | 318.55 | 318.55 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77875 | 0.77875 | 0.77875 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.7497 | 2.7497 | 2.7497 | 0.0 | 0.85 Other | | 0.347 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562470 ave 562470 max 562470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562470 Ave neighs/atom = 140.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855959994607, Press = -0.20127854880595 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 304.1909 -10633.793 0 -10476.554 300.35197 67982.227 100000 312.81095 -10632.062 0 -10470.366 197.57775 68011.369 Loop time of 327.327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.264 ns/day, 90.924 hours/ns, 3.055 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.18 | 322.18 | 322.18 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1079 | 1.1079 | 1.1079 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.3491 | 3.3491 | 3.3491 | 0.0 | 1.02 Other | | 0.6927 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562964 ave 562964 max 562964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562964 Ave neighs/atom = 140.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837603887142, Press = 0.289729890803759 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 312.81095 -10632.062 0 -10470.366 197.57775 68011.369 101000 311.40836 -10635.851 0 -10474.88 -200.55191 68028.049 Loop time of 337.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.800 hours/ns, 2.961 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.36 | 333.36 | 333.36 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80782 | 0.80782 | 0.80782 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.0764 | 3.0764 | 3.0764 | 0.0 | 0.91 Other | | 0.4324 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562838 ave 562838 max 562838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562838 Ave neighs/atom = 140.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.834912632416, Press = -0.337219849663744 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 311.40836 -10635.851 0 -10474.88 -200.55191 68028.049 102000 319.19446 -10636.231 0 -10471.235 405.63988 67969.183 Loop time of 327.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.264 ns/day, 90.891 hours/ns, 3.056 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.75 | 322.75 | 322.75 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0215 | 1.0215 | 1.0215 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.9335 | 2.9335 | 2.9335 | 0.0 | 0.90 Other | | 0.4974 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562604 ave 562604 max 562604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562604 Ave neighs/atom = 140.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826561581975, Press = 0.420861738472937 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 319.19446 -10636.231 0 -10471.235 405.63988 67969.183 103000 313.52063 -10631.237 0 -10469.174 -732.77953 68105.171 Loop time of 326.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.264 ns/day, 90.746 hours/ns, 3.061 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 | 322.42 | 322.42 | 322.42 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89636 | 0.89636 | 0.89636 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.6707 | 2.6707 | 2.6707 | 0.0 | 0.82 Other | | 0.6967 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562915 ave 562915 max 562915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562915 Ave neighs/atom = 140.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852221073195, Press = -0.317897260259596 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 313.52063 -10631.237 0 -10469.174 -732.77953 68105.171 104000 315.91139 -10633.944 0 -10470.645 673.17742 67956.276 Loop time of 321.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.268 ns/day, 89.439 hours/ns, 3.106 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.6 | 317.6 | 317.6 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57742 | 0.57742 | 0.57742 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.2927 | 3.2927 | 3.2927 | 0.0 | 1.02 Other | | 0.5102 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562285 ave 562285 max 562285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562285 Ave neighs/atom = 140.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855735295028, Press = 0.310152407607523 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 315.91139 -10633.944 0 -10470.645 673.17742 67956.276 105000 306.95426 -10631.211 0 -10472.542 -424.5549 68070.157 Loop time of 310.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.278 ns/day, 86.319 hours/ns, 3.218 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.75 | 306.75 | 306.75 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91058 | 0.91058 | 0.91058 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.5983 | 2.5983 | 2.5983 | 0.0 | 0.84 Other | | 0.4932 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562728 ave 562728 max 562728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562728 Ave neighs/atom = 140.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878512064337, Press = 0.0183228107369566 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 306.95426 -10631.211 0 -10472.542 -424.5549 68070.157 106000 312.81926 -10627.591 0 -10465.891 344.21189 68020.128 Loop time of 307.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.281 ns/day, 85.533 hours/ns, 3.248 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.74 | 303.74 | 303.74 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52827 | 0.52827 | 0.52827 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.3009 | 3.3009 | 3.3009 | 0.0 | 1.07 Other | | 0.3473 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562370 ave 562370 max 562370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562370 Ave neighs/atom = 140.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894522189953, Press = 0.0787854299754411 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 312.81926 -10627.591 0 -10465.891 344.21189 68020.128 107000 308.00344 -10632.229 0 -10473.019 -242.26825 68049.542 Loop time of 299.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.289 ns/day, 83.124 hours/ns, 3.342 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.19 | 295.19 | 295.19 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88302 | 0.88302 | 0.88302 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.9071 | 2.9071 | 2.9071 | 0.0 | 0.97 Other | | 0.2656 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562873 ave 562873 max 562873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562873 Ave neighs/atom = 140.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899451768625, Press = 0.0711509745867805 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 308.00344 -10632.229 0 -10473.019 -242.26825 68049.542 108000 316.74875 -10634.576 0 -10470.845 184.41516 67998.531 Loop time of 302.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.285 ns/day, 84.122 hours/ns, 3.302 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 | 295.74 | 295.74 | 295.74 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5007 | 1.5007 | 1.5007 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.0536 | 3.0536 | 3.0536 | 0.0 | 1.01 Other | | 2.541 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562409 ave 562409 max 562409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562409 Ave neighs/atom = 140.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893954999035, Press = -0.0735210122293555 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 316.74875 -10634.576 0 -10470.845 184.41516 67998.531 109000 311.99244 -10633.809 0 -10472.537 -526.95409 68074.773 Loop time of 290.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.297 ns/day, 80.814 hours/ns, 3.437 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 | 286.23 | 286.23 | 286.23 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73142 | 0.73142 | 0.73142 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 3.61 | 3.61 | 3.61 | 0.0 | 1.24 Other | | 0.3622 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562605 ave 562605 max 562605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562605 Ave neighs/atom = 140.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888709763064, Press = 0.24949230145681 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 311.99244 -10633.809 0 -10472.537 -526.95409 68074.773 110000 310.62029 -10631.794 0 -10471.231 660.09639 67962.3 Loop time of 288.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.300 ns/day, 80.015 hours/ns, 3.472 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.26 | 284.26 | 284.26 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78428 | 0.78428 | 0.78428 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.3991 | 2.3991 | 2.3991 | 0.0 | 0.83 Other | | 0.6153 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562686 ave 562686 max 562686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562686 Ave neighs/atom = 140.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878712698524, Press = -0.237183922746328 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 310.62029 -10631.794 0 -10471.231 660.09639 67962.3 111000 311.66007 -10637.124 0 -10476.024 -272.98789 68022.132 Loop time of 276.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 76.932 hours/ns, 3.611 timesteps/s 42.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.96 | 272.96 | 272.96 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97399 | 0.97399 | 0.97399 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.5761 | 2.5761 | 2.5761 | 0.0 | 0.93 Other | | 0.4406 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563068 ave 563068 max 563068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563068 Ave neighs/atom = 140.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873417935187, Press = 0.307748550371198 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 311.66007 -10637.124 0 -10476.024 -272.98789 68022.132 112000 310.98912 -10632.033 0 -10471.279 -64.118991 68029.25 Loop time of 270.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.320 ns/day, 75.074 hours/ns, 3.700 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.71 | 266.71 | 266.71 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70284 | 0.70284 | 0.70284 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.4604 | 2.4604 | 2.4604 | 0.0 | 0.91 Other | | 0.3943 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562523 ave 562523 max 562523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562523 Ave neighs/atom = 140.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856021716038, Press = -0.236832558067179 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 310.98912 -10632.033 0 -10471.279 -64.118991 68029.25 113000 301.75304 -10633.716 0 -10477.737 393.91643 67970.681 Loop time of 253.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.357 hours/ns, 3.948 timesteps/s 46.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.11 | 250.11 | 250.11 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54443 | 0.54443 | 0.54443 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.3743 | 2.3743 | 2.3743 | 0.0 | 0.94 Other | | 0.2606 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562743 ave 562743 max 562743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562743 Ave neighs/atom = 140.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849149068706, Press = 0.176866578136356 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 301.75304 -10633.716 0 -10477.737 393.91643 67970.681 114000 307.39674 -10629.759 0 -10470.863 80.371672 68023.286 Loop time of 251.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.343 ns/day, 69.951 hours/ns, 3.971 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 | 248.37 | 248.37 | 248.37 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78059 | 0.78059 | 0.78059 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.1825 | 2.1825 | 2.1825 | 0.0 | 0.87 Other | | 0.4893 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562776 ave 562776 max 562776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562776 Ave neighs/atom = 140.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845336972527, Press = -0.127053396699051 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 307.39674 -10629.759 0 -10470.863 80.371672 68023.286 115000 320.35943 -10634.276 0 -10468.678 -1.9398775 68016.723 Loop time of 252.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.343 ns/day, 70.056 hours/ns, 3.965 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.83 | 248.83 | 248.83 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65423 | 0.65423 | 0.65423 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.0503 | 2.0503 | 2.0503 | 0.0 | 0.81 Other | | 0.6605 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562658 ave 562658 max 562658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562658 Ave neighs/atom = 140.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842688800153, Press = 0.183744294329891 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 320.35943 -10634.276 0 -10468.678 -1.9398775 68016.723 116000 311.14893 -10633.861 0 -10473.025 9.2547574 68011.521 Loop time of 255.414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 70.948 hours/ns, 3.915 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.61 | 251.61 | 251.61 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48335 | 0.48335 | 0.48335 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.9497 | 2.9497 | 2.9497 | 0.0 | 1.15 Other | | 0.371 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562703 ave 562703 max 562703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562703 Ave neighs/atom = 140.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850350971842, Press = -0.041075029732569 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 311.14893 -10633.861 0 -10473.025 9.2547574 68011.521 117000 314.97287 -10630.329 0 -10467.516 416.23014 67998.72 Loop time of 258.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.335 ns/day, 71.738 hours/ns, 3.872 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.71 | 254.71 | 254.71 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47482 | 0.47482 | 0.47482 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.406 | 2.406 | 2.406 | 0.0 | 0.93 Other | | 0.6646 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562897 ave 562897 max 562897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562897 Ave neighs/atom = 140.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867808365905, Press = 0.215881480130082 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 314.97287 -10630.329 0 -10467.516 416.23014 67998.72 118000 313.30544 -10636.339 0 -10474.388 -977.11917 68101.171 Loop time of 238.125 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.146 hours/ns, 4.199 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.13 | 235.13 | 235.13 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66648 | 0.66648 | 0.66648 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.8376 | 1.8376 | 1.8376 | 0.0 | 0.77 Other | | 0.4937 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562620 ave 562620 max 562620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562620 Ave neighs/atom = 140.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8851867274, Press = -0.108863687488305 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 313.30544 -10636.339 0 -10474.388 -977.11917 68101.171 119000 314.19984 -10634.045 0 -10471.631 1390.6981 67875.832 Loop time of 239.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.480 hours/ns, 4.178 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.13 | 236.13 | 236.13 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50359 | 0.50359 | 0.50359 | 0.0 | 0.21 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 2.3705 | 2.3705 | 2.3705 | 0.0 | 0.99 Other | | 0.3263 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562305 ave 562305 max 562305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562305 Ave neighs/atom = 140.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890762251879, Press = 0.0563757055721079 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 314.19984 -10634.045 0 -10471.631 1390.6981 67875.832 120000 309.0418 -10633.812 0 -10474.065 -924.57586 68108.53 Loop time of 272.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.318 ns/day, 75.574 hours/ns, 3.676 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.28 | 268.28 | 268.28 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48664 | 0.48664 | 0.48664 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.8161 | 2.8161 | 2.8161 | 0.0 | 1.04 Other | | 0.481 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563498 ave 563498 max 563498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563498 Ave neighs/atom = 140.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893455271038, Press = 0.102380554061078 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 309.0418 -10633.812 0 -10474.065 -924.57586 68108.53 121000 317.83297 -10634.39 0 -10470.098 355.81777 67983.428 Loop time of 292.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 81.209 hours/ns, 3.421 timesteps/s 40.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.16 | 287.16 | 287.16 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55689 | 0.55689 | 0.55689 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.0197 | 4.0197 | 4.0197 | 0.0 | 1.37 Other | | 0.6158 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561968 ave 561968 max 561968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561968 Ave neighs/atom = 140.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877900781434, Press = 0.036314844238128 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 317.83297 -10634.39 0 -10470.098 355.81777 67983.428 122000 309.7083 -10633.431 0 -10473.34 -245.65769 68042.234 Loop time of 298.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.289 ns/day, 83.032 hours/ns, 3.345 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.3 | 295.3 | 295.3 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38835 | 0.38835 | 0.38835 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 2.9091 | 2.9091 | 2.9091 | 0.0 | 0.97 Other | | 0.3166 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562825 ave 562825 max 562825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562825 Ave neighs/atom = 140.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894673689953, Press = -0.0190181155443942 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 309.7083 -10633.431 0 -10473.34 -245.65769 68042.234 123000 317.21321 -10632.336 0 -10468.365 340.65156 67993.828 Loop time of 303.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.285 ns/day, 84.277 hours/ns, 3.296 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.36 | 299.36 | 299.36 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1386 | 1.1386 | 1.1386 | 0.0 | 0.38 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.5615 | 2.5615 | 2.5615 | 0.0 | 0.84 Other | | 0.3345 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562653 ave 562653 max 562653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562653 Ave neighs/atom = 140.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900376829483, Press = 0.0344399993495911 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 317.21321 -10632.336 0 -10468.365 340.65156 67993.828 124000 307.43261 -10632.907 0 -10473.992 -342.0892 68056.186 Loop time of 358.086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.468 hours/ns, 2.793 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 | 353.27 | 353.27 | 353.27 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.784 | 0.784 | 0.784 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.4976 | 3.4976 | 3.4976 | 0.0 | 0.98 Other | | 0.5374 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562656 ave 562656 max 562656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562656 Ave neighs/atom = 140.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904230355442, Press = 0.0660261488757595 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 307.43261 -10632.907 0 -10473.992 -342.0892 68056.186 125000 313.01055 -10634.158 0 -10472.359 562.55588 67958.813 Loop time of 359.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.972 hours/ns, 2.779 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.42 | 355.42 | 355.42 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4953 | 0.4953 | 0.4953 | 0.0 | 0.14 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 3.6802 | 3.6802 | 3.6802 | 0.0 | 1.02 Other | | 0.3016 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562680 ave 562680 max 562680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562680 Ave neighs/atom = 140.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88801923514, Press = -0.0537576807116174 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 313.01055 -10634.158 0 -10472.359 562.55588 67958.813 126000 310.86357 -10638.026 0 -10477.337 -667.69294 68060.758 Loop time of 356.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.969 hours/ns, 2.807 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.22 | 352.22 | 352.22 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2926 | 1.2926 | 1.2926 | 0.0 | 0.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.314 | 2.314 | 2.314 | 0.0 | 0.65 Other | | 0.4567 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562760 ave 562760 max 562760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562760 Ave neighs/atom = 140.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885501558527, Press = 0.144548206161843 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 310.86357 -10638.026 0 -10477.337 -667.69294 68060.758 127000 311.45997 -10633.242 0 -10472.245 471.57407 67971.499 Loop time of 350.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.467 hours/ns, 2.850 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.47 | 345.47 | 345.47 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85302 | 0.85302 | 0.85302 | 0.0 | 0.24 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 3.7669 | 3.7669 | 3.7669 | 0.0 | 1.07 Other | | 0.7958 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562497 ave 562497 max 562497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562497 Ave neighs/atom = 140.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875417719191, Press = -0.21044483922469 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 311.45997 -10633.242 0 -10472.245 471.57407 67971.499 128000 305.91732 -10630.711 0 -10472.579 -41.587663 68032.179 Loop time of 355.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.674 hours/ns, 2.815 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 | 349.56 | 349.56 | 349.56 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0884 | 1.0884 | 1.0884 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.94 | 3.94 | 3.94 | 0.0 | 1.11 Other | | 0.6393 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563033 ave 563033 max 563033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563033 Ave neighs/atom = 140.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879463566664, Press = 0.389440607552611 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 305.91732 -10630.711 0 -10472.579 -41.587663 68032.179 129000 310.73088 -10632.342 0 -10471.722 -383.82495 68064.151 Loop time of 347.544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.540 hours/ns, 2.877 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.13 | 343.13 | 343.13 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71077 | 0.71077 | 0.71077 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.076 | 3.076 | 3.076 | 0.0 | 0.89 Other | | 0.6242 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562624 ave 562624 max 562624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562624 Ave neighs/atom = 140.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871405332258, Press = -0.539496080125082 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 310.73088 -10632.342 0 -10471.722 -383.82495 68064.151 130000 315.11888 -10638.985 0 -10476.097 352.9248 67956.435 Loop time of 342.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.121 hours/ns, 2.920 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.72 | 337.72 | 337.72 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81319 | 0.81319 | 0.81319 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.2887 | 3.2887 | 3.2887 | 0.0 | 0.96 Other | | 0.611 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562723 ave 562723 max 562723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562723 Ave neighs/atom = 140.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86688440197, Press = 0.278929494258966 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 315.11888 -10638.985 0 -10476.097 352.9248 67956.435 131000 312.91368 -10632.35 0 -10470.602 -199.42895 68050.094 Loop time of 334.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.824 hours/ns, 2.993 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.57 | 329.57 | 329.57 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54644 | 0.54644 | 0.54644 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.2975 | 3.2975 | 3.2975 | 0.0 | 0.99 Other | | 0.7494 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562851 ave 562851 max 562851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562851 Ave neighs/atom = 140.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850854414783, Press = -0.102375075080629 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 312.91368 -10632.35 0 -10470.602 -199.42895 68050.094 132000 307.65135 -10637.544 0 -10478.516 477.6777 67948.263 Loop time of 316.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.273 ns/day, 87.787 hours/ns, 3.164 timesteps/s 37.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.05 | 312.05 | 312.05 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74087 | 0.74087 | 0.74087 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 2.6639 | 2.6639 | 2.6639 | 0.0 | 0.84 Other | | 0.5815 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562528 ave 562528 max 562528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562528 Ave neighs/atom = 140.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848268987002, Press = 0.0313924434464986 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 307.65135 -10637.544 0 -10478.516 477.6777 67948.263 133000 306.65406 -10627.938 0 -10469.425 -509.53523 68097.464 Loop time of 346.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 96.188 hours/ns, 2.888 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 342.17 | 342.17 | 342.17 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80832 | 0.80832 | 0.80832 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.7804 | 2.7804 | 2.7804 | 0.0 | 0.80 Other | | 0.5177 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562851 ave 562851 max 562851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562851 Ave neighs/atom = 140.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837514705774, Press = -0.0633939140628926 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 306.65406 -10627.938 0 -10469.425 -509.53523 68097.464 134000 311.98062 -10635.797 0 -10474.531 1338.4292 67869.72 Loop time of 374.751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 104.097 hours/ns, 2.668 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 | 370.89 | 370.89 | 370.89 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0423 | 1.0423 | 1.0423 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.5439 | 2.5439 | 2.5439 | 0.0 | 0.68 Other | | 0.2767 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562182 ave 562182 max 562182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562182 Ave neighs/atom = 140.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840776270814, Press = 0.0724693254177323 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 311.98062 -10635.797 0 -10474.531 1338.4292 67869.72 135000 313.16766 -10634.022 0 -10472.142 -1181.4389 68138.918 Loop time of 355.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.679 hours/ns, 2.815 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.44 | 350.44 | 350.44 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74765 | 0.74765 | 0.74765 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 3.586 | 3.586 | 3.586 | 0.0 | 1.01 Other | | 0.4715 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563252 ave 563252 max 563252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563252 Ave neighs/atom = 140.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85657911516, Press = 0.127138610339198 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 313.16766 -10634.022 0 -10472.142 -1181.4389 68138.918 136000 318.21042 -10633.168 0 -10468.682 570.18542 67972.386 Loop time of 339.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.319 hours/ns, 2.945 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.08 | 334.08 | 334.08 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85014 | 0.85014 | 0.85014 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.7291 | 3.7291 | 3.7291 | 0.0 | 1.10 Other | | 0.8876 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562053 ave 562053 max 562053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562053 Ave neighs/atom = 140.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.85923963416, Press = -0.116527731081737 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 318.21042 -10633.168 0 -10468.682 570.18542 67972.386 137000 310.40948 -10634.478 0 -10474.023 -445.9719 68054.711 Loop time of 330.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.262 ns/day, 91.699 hours/ns, 3.029 timesteps/s 35.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.76 | 325.76 | 325.76 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78253 | 0.78253 | 0.78253 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.8849 | 2.8849 | 2.8849 | 0.0 | 0.87 Other | | 0.6842 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562894 ave 562894 max 562894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562894 Ave neighs/atom = 140.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87054543522, Press = 0.149493469136155 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 310.40948 -10634.478 0 -10474.023 -445.9719 68054.711 138000 318.05278 -10634.865 0 -10470.46 68.849993 68010.783 Loop time of 327.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.264 ns/day, 90.985 hours/ns, 3.053 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.88 | 323.88 | 323.88 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55977 | 0.55977 | 0.55977 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.7222 | 2.7222 | 2.7222 | 0.0 | 0.83 Other | | 0.3823 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562673 ave 562673 max 562673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562673 Ave neighs/atom = 140.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881503803411, Press = -0.101140405816847 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 318.05278 -10634.865 0 -10470.46 68.849993 68010.783 139000 314.79697 -10634.397 0 -10471.674 118.9294 68007.816 Loop time of 324.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.266 ns/day, 90.120 hours/ns, 3.082 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 | 320.36 | 320.36 | 320.36 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8522 | 0.8522 | 0.8522 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.7385 | 2.7385 | 2.7385 | 0.0 | 0.84 Other | | 0.4829 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562691 ave 562691 max 562691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562691 Ave neighs/atom = 140.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900953415092, Press = 0.08433981322051 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 314.79697 -10634.397 0 -10471.674 118.9294 68007.816 140000 311.09922 -10631.127 0 -10470.316 58.897716 68027.094 Loop time of 330.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.922 hours/ns, 3.022 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 | 326.39 | 326.39 | 326.39 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55068 | 0.55068 | 0.55068 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.4932 | 3.4932 | 3.4932 | 0.0 | 1.06 Other | | 0.4802 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562492 ave 562492 max 562492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562492 Ave neighs/atom = 140.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906710510148, Press = -0.0247870570012289 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 311.09922 -10631.127 0 -10470.316 58.897716 68027.094 141000 314.57497 -10630.751 0 -10468.144 14.359694 68035.185 Loop time of 313.195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.276 ns/day, 86.998 hours/ns, 3.193 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.6 | 309.6 | 309.6 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70543 | 0.70543 | 0.70543 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.4047 | 2.4047 | 2.4047 | 0.0 | 0.77 Other | | 0.4827 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562616 ave 562616 max 562616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562616 Ave neighs/atom = 140.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931221119991, Press = -0.087467235807965 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 314.57497 -10630.751 0 -10468.144 14.359694 68035.185 142000 307.72055 -10631.915 0 -10472.851 388.34298 67984.742 Loop time of 337.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.734 hours/ns, 2.963 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.76 | 332.76 | 332.76 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73823 | 0.73823 | 0.73823 | 0.0 | 0.22 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 3.1016 | 3.1016 | 3.1016 | 0.0 | 0.92 Other | | 0.8379 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562301 ave 562301 max 562301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562301 Ave neighs/atom = 140.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931078183427, Press = 0.198865028893245 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 307.72055 -10631.915 0 -10472.851 388.34298 67984.742 143000 311.75227 -10635.665 0 -10474.517 -554.27245 68064.982 Loop time of 308.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.280 ns/day, 85.804 hours/ns, 3.237 timesteps/s 38.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.75 | 304.75 | 304.75 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42009 | 0.42009 | 0.42009 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.1338 | 3.1338 | 3.1338 | 0.0 | 1.01 Other | | 0.5893 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562822 ave 562822 max 562822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562822 Ave neighs/atom = 140.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931478616679, Press = -0.244957320157777 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 311.75227 -10635.665 0 -10474.517 -554.27245 68064.982 144000 313.38007 -10632.391 0 -10470.401 484.06198 67976.576 Loop time of 314.534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.275 ns/day, 87.370 hours/ns, 3.179 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.52 | 311.52 | 311.52 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60315 | 0.60315 | 0.60315 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.979 | 1.979 | 1.979 | 0.0 | 0.63 Other | | 0.4273 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562324 ave 562324 max 562324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562324 Ave neighs/atom = 140.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9176174724, Press = 0.206242974316138 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 313.38007 -10632.391 0 -10470.401 484.06198 67976.576 145000 304.55254 -10636.498 0 -10479.071 -857.04022 68090.946 Loop time of 298.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.290 ns/day, 82.879 hours/ns, 3.352 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 | 294.8 | 294.8 | 294.8 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69877 | 0.69877 | 0.69877 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.408 | 2.408 | 2.408 | 0.0 | 0.81 Other | | 0.4543 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563020 ave 563020 max 563020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563020 Ave neighs/atom = 140.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912688314125, Press = -0.207798419651276 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 304.55254 -10636.498 0 -10479.071 -857.04022 68090.946 146000 313.98123 -10632.675 0 -10470.375 1793.4501 67842.555 Loop time of 284.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.145 hours/ns, 3.510 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.41 | 280.41 | 280.41 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0023 | 1.0023 | 1.0023 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.7989 | 2.7989 | 2.7989 | 0.0 | 0.98 Other | | 0.7158 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562452 ave 562452 max 562452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562452 Ave neighs/atom = 140.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902584836199, Press = 0.256695280996631 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 313.98123 -10632.675 0 -10470.375 1793.4501 67842.555 147000 305.62525 -10633.212 0 -10475.231 -801.67719 68099.664 Loop time of 284.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 79.023 hours/ns, 3.515 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.84 | 280.84 | 280.84 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85917 | 0.85917 | 0.85917 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 2.2935 | 2.2935 | 2.2935 | 0.0 | 0.81 Other | | 0.4955 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563693 ave 563693 max 563693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563693 Ave neighs/atom = 140.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897151791793, Press = -0.00275979667691733 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 305.62525 -10633.212 0 -10475.231 -801.67719 68099.664 148000 313.8216 -10633.391 0 -10471.173 797.75209 67945.189 Loop time of 280.576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.938 hours/ns, 3.564 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.39 | 277.39 | 277.39 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4329 | 0.4329 | 0.4329 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.1651 | 2.1651 | 2.1651 | 0.0 | 0.77 Other | | 0.5885 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562262 ave 562262 max 562262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562262 Ave neighs/atom = 140.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899238602396, Press = -0.024202730022116 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 313.8216 -10633.391 0 -10471.173 797.75209 67945.189 149000 315.42893 -10636.833 0 -10473.784 -722.41256 68077.414 Loop time of 259.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 72.124 hours/ns, 3.851 timesteps/s 45.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.81 | 256.81 | 256.81 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45016 | 0.45016 | 0.45016 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.1542 | 2.1542 | 2.1542 | 0.0 | 0.83 Other | | 0.2266 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563066 ave 563066 max 563066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563066 Ave neighs/atom = 140.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902325197457, Press = 0.0828181394579127 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 315.42893 -10636.833 0 -10473.784 -722.41256 68077.414 150000 306.54215 -10633.693 0 -10475.237 589.0343 67954.359 Loop time of 264.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.397 hours/ns, 3.785 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 | 261.1 | 261.1 | 261.1 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81457 | 0.81457 | 0.81457 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.9824 | 1.9824 | 1.9824 | 0.0 | 0.75 Other | | 0.3336 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562433 ave 562433 max 562433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562433 Ave neighs/atom = 140.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884450460372, Press = 0.0265496167873779 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 306.54215 -10633.693 0 -10475.237 589.0343 67954.359 151000 311.43023 -10633.274 0 -10472.292 -848.914 68104.506 Loop time of 245.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.351 ns/day, 68.315 hours/ns, 4.066 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.33 | 242.33 | 242.33 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51519 | 0.51519 | 0.51519 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.6075 | 2.6075 | 2.6075 | 0.0 | 1.06 Other | | 0.4796 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563108 ave 563108 max 563108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563108 Ave neighs/atom = 140.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.888234176399, Press = 0.183938113479075 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 311.43023 -10633.274 0 -10472.292 -848.914 68104.506 152000 315.62288 -10634.106 0 -10470.957 497.87596 67973.86 Loop time of 247.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.349 ns/day, 68.755 hours/ns, 4.040 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 | 244.3 | 244.3 | 244.3 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60162 | 0.60162 | 0.60162 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.037 | 2.037 | 2.037 | 0.0 | 0.82 Other | | 0.5779 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562145 ave 562145 max 562145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562145 Ave neighs/atom = 140.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903648529558, Press = -0.199247632576023 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 315.62288 -10634.106 0 -10470.957 497.87596 67973.86 153000 307.89149 -10632.084 0 -10472.932 -92.52205 68030.198 Loop time of 254.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.340 ns/day, 70.687 hours/ns, 3.930 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.36 | 251.36 | 251.36 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81265 | 0.81265 | 0.81265 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.9168 | 1.9168 | 1.9168 | 0.0 | 0.75 Other | | 0.3854 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562933 ave 562933 max 562933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562933 Ave neighs/atom = 140.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903378524121, Press = 0.267240965062109 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 307.89149 -10632.084 0 -10472.932 -92.52205 68030.198 154000 311.02038 -10633.288 0 -10472.518 -62.489446 68028.551 Loop time of 250.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.345 ns/day, 69.594 hours/ns, 3.991 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 | 247.48 | 247.48 | 247.48 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6005 | 0.6005 | 0.6005 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 1.8724 | 1.8724 | 1.8724 | 0.0 | 0.75 Other | | 0.586 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562389 ave 562389 max 562389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562389 Ave neighs/atom = 140.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912998268852, Press = -0.142889035796559 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 311.02038 -10633.288 0 -10472.518 -62.489446 68028.551 155000 323.23886 -10631.444 0 -10464.358 -27.599601 68044.839 Loop time of 236.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.705 hours/ns, 4.228 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 | 232.36 | 232.36 | 232.36 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95676 | 0.95676 | 0.95676 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.5394 | 2.5394 | 2.5394 | 0.0 | 1.07 Other | | 0.6802 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562477 ave 562477 max 562477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562477 Ave neighs/atom = 140.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917898829804, Press = 0.163715426364535 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 323.23886 -10631.444 0 -10464.358 -27.599601 68044.839 156000 311.4673 -10633.754 0 -10472.753 -253.91744 68040.498 Loop time of 237.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.940 hours/ns, 4.213 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 | 234.42 | 234.42 | 234.42 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6442 | 0.6442 | 0.6442 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.9592 | 1.9592 | 1.9592 | 0.0 | 0.83 Other | | 0.357 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562699 ave 562699 max 562699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562699 Ave neighs/atom = 140.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928472046078, Press = -0.1120417611051 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 311.4673 -10633.754 0 -10472.753 -253.91744 68040.498 157000 314.35689 -10632.194 0 -10469.699 290.66306 67996.091 Loop time of 247.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.349 ns/day, 68.714 hours/ns, 4.043 timesteps/s 47.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.8 | 244.8 | 244.8 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4375 | 0.4375 | 0.4375 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.9162 | 1.9162 | 1.9162 | 0.0 | 0.77 Other | | 0.215 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562523 ave 562523 max 562523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562523 Ave neighs/atom = 140.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943523068228, Press = 0.105806573029441 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 314.35689 -10632.194 0 -10469.699 290.66306 67996.091 158000 315.74217 -10631.807 0 -10468.596 -422.89245 68072.29 Loop time of 295.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.182 hours/ns, 3.380 timesteps/s 39.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.33 | 291.33 | 291.33 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70717 | 0.70717 | 0.70717 | 0.0 | 0.24 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 3.2173 | 3.2173 | 3.2173 | 0.0 | 1.09 Other | | 0.5974 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563107 ave 563107 max 563107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563107 Ave neighs/atom = 140.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944525270304, Press = -0.122310200881557 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 315.74217 -10631.807 0 -10468.596 -422.89245 68072.29 159000 315.37314 -10633.306 0 -10470.286 858.41329 67936.688 Loop time of 295.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.179 hours/ns, 3.380 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.3 | 291.3 | 291.3 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89796 | 0.89796 | 0.89796 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.9358 | 2.9358 | 2.9358 | 0.0 | 0.99 Other | | 0.7114 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562438 ave 562438 max 562438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562438 Ave neighs/atom = 140.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944363965965, Press = 0.214948646913573 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 315.37314 -10633.306 0 -10470.286 858.41329 67936.688 160000 312.49311 -10629.761 0 -10468.23 -1298.4654 68176.935 Loop time of 296.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.292 ns/day, 82.290 hours/ns, 3.376 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 | 292.6 | 292.6 | 292.6 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95927 | 0.95927 | 0.95927 | 0.0 | 0.32 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.2366 | 2.2366 | 2.2366 | 0.0 | 0.75 Other | | 0.4502 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563340 ave 563340 max 563340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563340 Ave neighs/atom = 140.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.941201362173, Press = -0.189510161798462 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 312.49311 -10629.761 0 -10468.23 -1298.4654 68176.935 161000 316.38186 -10636.378 0 -10472.837 939.10135 67911.25 Loop time of 300.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.288 ns/day, 83.400 hours/ns, 3.331 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.66 | 296.66 | 296.66 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65057 | 0.65057 | 0.65057 | 0.0 | 0.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 2.4298 | 2.4298 | 2.4298 | 0.0 | 0.81 Other | | 0.5035 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562017 ave 562017 max 562017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562017 Ave neighs/atom = 140.504 Neighbor list builds = 0 Dangerous builds = 0 68017.4428076435 ALL DONE Total wall time: 14:49:43