LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496) 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -14159.979 0 -14008.446 3444.5522 47240.027 1000 302.63495 -13992.212 0 -13835.776 -2813.1531 48630.312 Loop time of 13.769 on 1 procs for 1000 steps with 4000 atoms Performance: 6.275 ns/day, 3.825 hours/ns, 72.627 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.526 | 13.526 | 13.526 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045998 | 0.045998 | 0.045998 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16709 | 0.16709 | 0.16709 | 0.0 | 1.21 Other | | 0.02959 | | | 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: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 302.63495 -13992.212 0 -13835.776 -2813.1531 48630.312 2000 285.04788 -14001.056 0 -13853.711 -402.1837 48468.606 Loop time of 12.4456 on 1 procs for 1000 steps with 4000 atoms Performance: 6.942 ns/day, 3.457 hours/ns, 80.350 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.234 | 12.234 | 12.234 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032874 | 0.032874 | 0.032874 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16207 | 0.16207 | 0.16207 | 0.0 | 1.30 Other | | 0.01665 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 379225 ave 379225 max 379225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379225 Ave neighs/atom = 94.8063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 285.04788 -14001.056 0 -13853.711 -402.1837 48468.606 3000 297.55705 -13997.187 0 -13843.376 -460.21835 48507.424 Loop time of 16.6528 on 1 procs for 1000 steps with 4000 atoms Performance: 5.188 ns/day, 4.626 hours/ns, 60.050 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.336 | 16.336 | 16.336 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085432 | 0.085432 | 0.085432 | 0.0 | 0.51 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19702 | 0.19702 | 0.19702 | 0.0 | 1.18 Other | | 0.03447 | | | 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: 381314 ave 381314 max 381314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381314 Ave neighs/atom = 95.3285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 297.55705 -13997.187 0 -13843.376 -460.21835 48507.424 4000 287.85125 -13998.105 0 -13849.311 -1564.0103 48536.234 Loop time of 13.5811 on 1 procs for 1000 steps with 4000 atoms Performance: 6.362 ns/day, 3.773 hours/ns, 73.632 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.298 | 13.298 | 13.298 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075367 | 0.075367 | 0.075367 | 0.0 | 0.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17335 | 0.17335 | 0.17335 | 0.0 | 1.28 Other | | 0.03458 | | | 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: 380765 ave 380765 max 380765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380765 Ave neighs/atom = 95.1912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 287.85125 -13998.105 0 -13849.311 -1564.0103 48536.234 5000 293.43952 -13996.749 0 -13845.067 722.04443 48463.337 Loop time of 16.5744 on 1 procs for 1000 steps with 4000 atoms Performance: 5.213 ns/day, 4.604 hours/ns, 60.334 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.272 | 16.272 | 16.272 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03427 | 0.03427 | 0.03427 | 0.0 | 0.21 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.25037 | 0.25037 | 0.25037 | 0.0 | 1.51 Other | | 0.01751 | | | 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: 380017 ave 380017 max 380017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380017 Ave neighs/atom = 95.0042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.71288361029, Press = -67.4865030624793 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 293.43952 -13996.749 0 -13845.067 722.04443 48463.337 6000 334.48343 -13975.836 0 -13802.938 -565.71975 48655.551 Loop time of 12.8492 on 1 procs for 1000 steps with 4000 atoms Performance: 6.724 ns/day, 3.569 hours/ns, 77.826 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.612 | 12.612 | 12.612 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060226 | 0.060226 | 0.060226 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16024 | 0.16024 | 0.16024 | 0.0 | 1.25 Other | | 0.01706 | | | 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: 378629 ave 378629 max 378629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378629 Ave neighs/atom = 94.6573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957811056779, Press = -13.5549802099027 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 334.48343 -13975.836 0 -13802.938 -565.71975 48655.551 7000 334.74313 -13973.462 0 -13800.429 -1059.5832 48703.492 Loop time of 16.0761 on 1 procs for 1000 steps with 4000 atoms Performance: 5.374 ns/day, 4.466 hours/ns, 62.204 timesteps/s 58.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.783 | 15.783 | 15.783 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050309 | 0.050309 | 0.050309 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.22486 | 0.22486 | 0.22486 | 0.0 | 1.40 Other | | 0.01794 | | | 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: 378417 ave 378417 max 378417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378417 Ave neighs/atom = 94.6042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376584674948, Press = 4.70810702301446 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 334.74313 -13973.462 0 -13800.429 -1059.5832 48703.492 8000 332.90036 -13976.814 0 -13804.734 -1557.049 48693.085 Loop time of 16.4887 on 1 procs for 1000 steps with 4000 atoms Performance: 5.240 ns/day, 4.580 hours/ns, 60.648 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.141 | 16.141 | 16.141 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061075 | 0.061075 | 0.061075 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.25388 | 0.25388 | 0.25388 | 0.0 | 1.54 Other | | 0.03321 | | | 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: 378181 ave 378181 max 378181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378181 Ave neighs/atom = 94.5452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.093474889348, Press = 8.14847980811385 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 332.90036 -13976.814 0 -13804.734 -1557.049 48693.085 9000 329.49223 -13971.999 0 -13801.681 -443.59921 48681.675 Loop time of 13.6079 on 1 procs for 1000 steps with 4000 atoms Performance: 6.349 ns/day, 3.780 hours/ns, 73.487 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.406 | 13.406 | 13.406 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033171 | 0.033171 | 0.033171 | 0.0 | 0.24 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 1.11 Other | | 0.01721 | | | 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: 377942 ave 377942 max 377942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377942 Ave neighs/atom = 94.4855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.467248503382, Press = -1.91014914448896 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 329.49223 -13971.999 0 -13801.681 -443.59921 48681.675 10000 340.14369 -13970.702 0 -13794.878 -1625.5393 48749.706 Loop time of 12.5728 on 1 procs for 1000 steps with 4000 atoms Performance: 6.872 ns/day, 3.492 hours/ns, 79.537 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.331 | 12.331 | 12.331 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057843 | 0.057843 | 0.057843 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 1.33 Other | | 0.01714 | | | 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: 378494 ave 378494 max 378494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378494 Ave neighs/atom = 94.6235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.543254194598, Press = -7.05916043223035 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 340.14369 -13970.702 0 -13794.878 -1625.5393 48749.706 11000 337.68313 -13977.609 0 -13803.057 -318.25519 48646.83 Loop time of 17.7717 on 1 procs for 1000 steps with 4000 atoms Performance: 4.862 ns/day, 4.937 hours/ns, 56.269 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.46 | 17.46 | 17.46 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049444 | 0.049444 | 0.049444 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.2448 | 0.2448 | 0.2448 | 0.0 | 1.38 Other | | 0.01725 | | | 0.10 Nlocal: 4ave 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: 381553 ave 381553 max 381553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381553 Ave neighs/atom = 95.3882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.133840397597, Press = 1.70430472062598 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 292.44318 -14001.595 0 -13850.428 -2300.7006 48541.143 12000 296.88393 -14000.298 0 -13846.836 -2689.3717 48573.329 Loop time of 18.0556 on 1 procs for 1000 steps with 4000 atoms Performance: 4.785 ns/day, 5.015 hours/ns, 55.385 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.714 | 17.714 | 17.714 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04766 | 0.04766 | 0.04766 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24525 | 0.24525 | 0.24525 | 0.0 | 1.36 Other | | 0.04907 | | | 0.27 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: 379979 ave 379979 max 379979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379979 Ave neighs/atom = 94.9947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.070840519151, Press = -9.32997365403153 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 296.88393 -14000.298 0 -13846.836 -2689.3717 48573.329 13000 290.20867 -14001.388 0 -13851.376 287.03431 48443.064 Loop time of 18.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.962 timesteps/s 55.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.179 | 18.179 | 18.179 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071998 | 0.071998 | 0.071998 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25314 | 0.25314 | 0.25314 | 0.0 | 1.37 Other | | 0.02763 | | | 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: 379525 ave 379525 max 379525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379525 Ave neighs/atom = 94.8812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888923510346, Press = -0.874246279957888 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 290.20867 -14001.388 0 -13851.376 287.03431 48443.064 14000 293.08885 -13995.33 0 -13843.829 1272.1716 48459.366 Loop time of 20.099 on 1 procs for 1000 steps with 4000 atoms Performance: 4.299 ns/day, 5.583 hours/ns, 49.754 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.724 | 19.724 | 19.724 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078095 | 0.078095 | 0.078095 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27766 | 0.27766 | 0.27766 | 0.0 | 1.38 Other | | 0.01912 | | | 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: 381263 ave 381263 max 381263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381263 Ave neighs/atom = 95.3157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839829412002, Press = -1.03783090752036 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 293.08885 -13995.33 0 -13843.829 1272.1716 48459.366 15000 290.44886 -14002.381 0 -13852.245 -468.70354 48471.774 Loop time of 13.9825 on 1 procs for 1000 steps with 4000 atoms Performance: 6.179 ns/day, 3.884 hours/ns, 71.518 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.707 | 13.707 | 13.707 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034191 | 0.034191 | 0.034191 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19889 | 0.19889 | 0.19889 | 0.0 | 1.42 Other | | 0.0424 | | | 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: 381308 ave 381308 max 381308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381308 Ave neighs/atom = 95.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740967669028, Press = -0.959984522317478 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 290.44886 -14002.381 0 -13852.245 -468.70354 48471.774 16000 291.23578 -13995.319 0 -13844.776 -849.15235 48528.641 Loop time of 14.1097 on 1 procs for 1000 steps with 4000 atoms Performance: 6.123 ns/day, 3.919 hours/ns, 70.873 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.856 | 13.856 | 13.856 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036056 | 0.036056 | 0.036056 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19073 | 0.19073 | 0.19073 | 0.0 | 1.35 Other | | 0.02687 | | | 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: 381176 ave 381176 max 381176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381176 Ave neighs/atom = 95.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.667098519593, Press = 0.243875372282065 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 291.23578 -13995.319 0 -13844.776 -849.15235 48528.641 17000 298.04096 -13998.699 0 -13844.638 -238.45041 48492.069 Loop time of 15.2077 on 1 procs for 1000 steps with 4000 atoms Performance: 5.681 ns/day, 4.224 hours/ns, 65.756 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048144 | 0.048144 | 0.048144 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22253 | 0.22253 | 0.22253 | 0.0 | 1.46 Other | | 0.01809 | | | 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: 380216 ave 380216 max 380216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380216 Ave neighs/atom = 95.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.74650127284, Press = -0.354623461549388 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 298.04096 -13998.699 0 -13844.638 -238.45041 48492.069 18000 292.01581 -13997.591 0 -13846.645 932.13225 48451.407 Loop time of 12.6531 on 1 procs for 1000 steps with 4000 atoms Performance: 6.828 ns/day, 3.515 hours/ns, 79.032 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057992 | 0.057992 | 0.057992 | 0.0 | 0.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19374 | 0.19374 | 0.19374 | 0.0 | 1.53 Other | | 0.0377 | | | 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: 380878 ave 380878 max 380878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380878 Ave neighs/atom = 95.2195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902874842087, Press = -5.4018213667752 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 292.01581 -13997.591 0 -13846.645 932.13225 48451.407 19000 292.6023 -13998.572 0 -13847.322 1688.4555 48408.001 Loop time of 14.4332 on 1 procs for 1000 steps with 4000 atoms Performance: 5.986 ns/day, 4.009 hours/ns, 69.284 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.183 | 14.183 | 14.183 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050076 | 0.050076 | 0.050076 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18195 | 0.18195 | 0.18195 | 0.0 | 1.26 Other | | 0.01816 | | | 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: 381798 ave 381798 max 381798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381798 Ave neighs/atom = 95.4495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900310176861, Press = -0.201311689658315 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 292.6023 -13998.572 0 -13847.322 1688.4555 48408.001 20000 294.17639 -13997.591 0 -13845.528 -126.91186 48497.341 Loop time of 14.9372 on 1 procs for 1000 steps with 4000 atoms Performance: 5.784 ns/day, 4.149 hours/ns, 66.947 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.658 | 14.658 | 14.658 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033514 | 0.033514 | 0.033514 | 0.0 | 0.22 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.22829 | 0.22829 | 0.22829 | 0.0 | 1.53 Other | | 0.01736 | | | 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: 382335 ave 382335 max 382335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382335 Ave neighs/atom = 95.5837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.964399611146, Press = 0.480044680161726 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 294.17639 -13997.591 0 -13845.528 -126.91186 48497.341 21000 296.10193 -13997.218 0 -13844.159 -765.59789 48516.877 Loop time of 12.9461 on 1 procs for 1000 steps with 4000 atoms Performance: 6.674 ns/day, 3.596 hours/ns, 77.243 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.707 | 12.707 | 12.707 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032891 | 0.032891 | 0.032891 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18926 | 0.18926 | 0.18926 | 0.0 | 1.46 Other | | 0.01706 | | | 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: 380924 ave 380924 max 380924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380924 Ave neighs/atom = 95.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93162707269, Press = -1.3855168206457 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 296.10193 -13997.218 0 -13844.159 -765.59789 48516.877 22000 296.39679 -13999.144 0 -13845.933 1915.0007 48409.18 Loop time of 10.4186 on 1 procs for 1000 steps with 4000 atoms Performance: 8.293 ns/day, 2.894 hours/ns, 95.982 timesteps/s 87.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.225 | 10.225 | 10.225 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041047 | 0.041047 | 0.041047 | 0.0 | 0.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13606 | 0.13606 | 0.13606 | 0.0 | 1.31 Other | | 0.01677 | | | 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: 380228 ave 380228 max 380228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380228 Ave neighs/atom = 95.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.065894078573, Press = 1.0899070270334 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 296.39679 -13999.144 0 -13845.933 1915.0007 48409.18 23000 292.04067 -13994.979 0 -13844.02 -22.60192 48501.255 Loop time of 9.46807 on 1 procs for 1000 steps with 4000 atoms Performance: 9.125 ns/day, 2.630 hours/ns, 105.618 timesteps/s 92.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2926 | 9.2926 | 9.2926 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045208 | 0.045208 | 0.045208 | 0.0 | 0.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11352 | 0.11352 | 0.11352 | 0.0 | 1.20 Other | | 0.01673 | | | 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: 381775 ave 381775 max 381775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381775 Ave neighs/atom = 95.4437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.083454998006, Press = 0.959388967080031 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 292.04067 -13994.979 0 -13844.02 -22.60192 48501.255 24000 298.96016 -13998.592 0 -13844.057 609.86434 48461.396 Loop time of 11.0708 on 1 procs for 1000 steps with 4000 atoms Performance: 7.804 ns/day, 3.075 hours/ns, 90.328 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.844 | 10.844 | 10.844 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03389 | 0.03389 | 0.03389 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1322 | 0.1322 | 0.1322 | 0.0 | 1.19 Other | | 0.06075 | | | 0.55 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: 380668 ave 380668 max 380668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380668 Ave neighs/atom = 95.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.185172317749, Press = -1.75423589688061 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 298.96016 -13998.592 0 -13844.057 609.86434 48461.396 25000 294.50424 -13997.266 0 -13845.034 -76.097501 48487.785 Loop time of 9.28019 on 1 procs for 1000 steps with 4000 atoms Performance: 9.310 ns/day, 2.578 hours/ns, 107.756 timesteps/s 94.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1153 | 9.1153 | 9.1153 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032917 | 0.032917 | 0.032917 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11576 | 0.11576 | 0.11576 | 0.0 | 1.25 Other | | 0.01617 | | | 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: 381787 ave 381787 max 381787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381787 Ave neighs/atom = 95.4467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.175407109425, Press = -0.505338918045129 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 294.50424 -13997.266 0 -13845.034 -76.097501 48487.785 26000 288.22253 -13999.514 0 -13850.528 1165.2846 48422.341 Loop time of 11.9289 on 1 procs for 1000 steps with 4000 atoms Performance: 7.243 ns/day, 3.314 hours/ns, 83.830 timesteps/s 77.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.671 | 11.671 | 11.671 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069598 | 0.069598 | 0.069598 | 0.0 | 0.58 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15621 | 0.15621 | 0.15621 | 0.0 | 1.31 Other | | 0.03199 | | | 0.27 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: 381110 ave 381110 max 381110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381110 Ave neighs/atom = 95.2775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.137269084316, Press = 1.02656376487488 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 288.22253 -13999.514 0 -13850.528 1165.2846 48422.341 27000 289.5356 -13998.582 0 -13848.918 40.999478 48472.099 Loop time of 13.3543 on 1 procs for 1000 steps with 4000 atoms Performance: 6.470 ns/day, 3.710 hours/ns, 74.882 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.115 | 13.115 | 13.115 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047703 | 0.047703 | 0.047703 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17447 | 0.17447 | 0.17447 | 0.0 | 1.31 Other | | 0.01757 | | | 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: 381996 ave 381996 max 381996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381996 Ave neighs/atom = 95.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.170065194025, Press = -2.26572030266409 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 289.5356 -13998.582 0 -13848.918 40.999478 48472.099 28000 291.45701 -13997.978 0 -13847.321 636.26612 48448.809 Loop time of 12.22 on 1 procs for 1000 steps with 4000 atoms Performance: 7.070 ns/day, 3.394 hours/ns, 81.833 timesteps/s 82.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.991 | 11.991 | 11.991 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049757 | 0.049757 | 0.049757 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16085 | 0.16085 | 0.16085 | 0.0 | 1.32 Other | | 0.01789 | | | 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: 380930 ave 380930 max 380930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380930 Ave neighs/atom = 95.2325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156025986473, Press = -0.651173669294375 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 291.45701 -13997.978 0 -13847.321 636.26612 48448.809 29000 287.15676 -13995.282 0 -13846.848 -681.00795 48517.542 Loop time of 9.7456 on 1 procs for 1000 steps with 4000 atoms Performance: 8.866 ns/day, 2.707 hours/ns, 102.610 timesteps/s 91.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5792 | 9.5792 | 9.5792 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032654 | 0.032654 | 0.032654 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11761 | 0.11761 | 0.11761 | 0.0 | 1.21 Other | | 0.01614 | | | 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: 381220 ave 381220 max 381220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381220 Ave neighs/atom = 95.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.163560987652, Press = -1.73099410003487 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 287.15676 -13995.282 0 -13846.848 -681.00795 48517.542 30000 283.97378 -14000.016 0 -13853.227 1265.0214 48411.88 Loop time of 9.46763 on 1 procs for 1000 steps with 4000 atoms Performance: 9.126 ns/day, 2.630 hours/ns, 105.623 timesteps/s 96.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2952 | 9.2952 | 9.2952 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033514 | 0.033514 | 0.033514 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12227 | 0.12227 | 0.12227 | 0.0 | 1.29 Other | | 0.01665 | | | 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: 379963 ave 379963 max 379963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379963 Ave neighs/atom = 94.9908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.099550374162, Press = 0.726992536578128 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300me 30000 329.65691 -13976.532 0 -13806.129 -936.367 48669.769 31000 342.69939 -13974.862 0 -13797.717 -87.570762 48655.452 Loop time of 9.6481 on 1 procs for 1000 steps with 4000 atoms Performance: 8.955 ns/day, 2.680 hours/ns, 103.647 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4694 | 9.4694 | 9.4694 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043897 | 0.043897 | 0.043897 | 0.0 | 0.45 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.11791 | 0.11791 | 0.11791 | 0.0 | 1.22 Other | | 0.01685 | | | 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: 378550 ave 378550 max 378550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378550 Ave neighs/atom = 94.6375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.154015091908, Press = -1.57144053676582 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 342.69939 -13974.862 0 -13797.717 -87.570762 48655.452 32000 336.14205 -13979.047 0 -13805.292 -1066.2947 48656.689 Loop time of 9.21826 on 1 procs for 1000 steps with 4000 atoms Performance: 9.373 ns/day, 2.561 hours/ns, 108.480 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.05 | 9.05 | 9.05 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032182 | 0.032182 | 0.032182 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1191 | 0.1191 | 0.1191 | 0.0 | 1.29 Other | | 0.01692 | | | 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: 378842 ave 378842 max 378842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378842 Ave neighs/atom = 94.7105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.186574032461, Press = -1.99766353631511 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 336.14205 -13979.047 0 -13805.292 -1066.2947 48656.689 33000 334.92451 -13975.56 0 -13802.434 -1135.8325 48685.648 Loop time of 9.51276 on 1 procs for 1000 steps with 4000 atoms Performance: 9.083 ns/day, 2.642 hours/ns, 105.122 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3345 | 9.3345 | 9.3345 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033928 | 0.033928 | 0.033928 | 0.0 | 0.36 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.12661 | 0.12661 | 0.12661 | 0.0 | 1.33 Other | | 0.01774 | | | 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: 378729 ave 378729 max 378729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378729 Ave neighs/atom = 94.6822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.200847532846, Press = -0.899918673603145 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 334.92451 -13975.56 0 -13802.434 -1135.8325 48685.648 34000 330.86471 -13973.759 0 -13802.731 -1669.8161 48724.7 Loop time of 9.56074 on 1 procs for 1000 steps with 4000 atoms Performance: 9.037 ns/day, 2.656 hours/ns, 104.594 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3803 | 9.3803 | 9.3803 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034037 | 0.034037 | 0.034037 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.128 | 0.128 | 0.128 | 0.0 | 1.34 Other | | 0.01835 | | | 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: 377861 ave 377861 max 377861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377861 Ave neighs/atom = 94.4652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.239469552168, Press = -1.35274313717921 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 330.86471 -13973.759 0 -13802.731 -1669.8161 48724.7 35000 328.02743 -13975.446 0 -13805.885 -6.2587367 48653.135 Loop time of 9.5711 on 1 procs for 1000 steps with 4000 atoms Performance: 9.027 ns/day, 2.659 hours/ns, 104.481 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3895 | 9.3895 | 9.3895 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03525 | 0.03525 | 0.03525 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1283 | 0.1283 | 0.1283 | 0.0 | 1.34 Other | | 0.01799 | | | 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: 377952 ave 377952 max 377952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377952 Ave neighs/atom = 94.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.270616751549, Press = -1.47836187552041 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 328.02743 -13975.446 0 -13805.885 -6.2587367 48653.135 36000 332.66803 -13973.266 0 -13801.306 -1554.6055 48715.218 Loop time of 9.50492 on 1 procs for 1000 steps with 4000 atoms Performance: 9.090 ns/day, 2.640 hours/ns, 105.209 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3251 | 9.3251 | 9.3251 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034183 | 0.034183 | 0.034183 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12763 | 0.12763 | 0.12763 | 0.0 | 1.34 Other | | 0.01797 | | | 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: 378824 ave 378824 max 378824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378824 Ave neighs/atom = 94.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.264123318453, Press = -2.16215122195563 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 332.66803 -13973.266 0 -13801.306 -1554.6055 48715.218 37000 336.36754 -13975.296 0 -13801.423 604.99222 48629.999 Loop time of 9.55118 on 1 procs for 1000 steps with 4000 atoms Performance: 9.046 ns/day, 2.653 hours/ns, 104.699 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3718 | 9.3718 | 9.3718 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034306 | 0.034306 | 0.034306 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12663 | 0.12663 | 0.12663 | 0.0 | 1.33 Other | | 0.0184 | | | 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: 378284 ave 378284 max 378284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378284 Ave neighs/atom = 94.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306741920431, Press = -0.925993175016698 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 336.36754 -13975.296 0 -13801.423 604.99222 48629.999 38000 337.61501 -13974.94 0 -13800.423 2599.1055 48552.407 Loop time of 9.61538 on 1 procs for 1000 steps with 4000 atoms Performance: 8.986 ns/day, 2.671 hours/ns, 104.000 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4334 | 9.4334 | 9.4334 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034606 | 0.034606 | 0.034606 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1292 | 0.1292 | 0.1292 | 0.0 | 1.34 Other | | 0.01811 | | | 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: 379265 ave 379265 max 379265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379265 Ave neighs/atom = 94.8162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.259775170919, Press = -0.632673124083296 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 337.61501 -13974.94 0 -13800.423 2599.1055 48552.407 39000 334.37741 -13977.773 0 -13804.93 1631.4957 48566.688 Loop time of 9.63776 on 1 procs for 1000 steps with 4000 atoms Performance: 8.965 ns/day, 2.677 hours/ns, 103.759 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4561 | 9.4561 | 9.4561 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034982 | 0.034982 | 0.034982 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1289 | 0.1289 | 0.1289 | 0.0 | 1.34 Other | | 0.01774 | | | 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: 380302 ave 380302 max 380302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380302 Ave neighs/atom = 95.0755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.268624997452, Press = -1.44010710331193 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 334.37741 -13977.773 0 -13804.93 1631.4957 48566.688 40000 341.6475 -13974.854 0 -13798.253 -102.76125 48659.686 Loop time of 9.51078 on 1 procs for 1000 steps with 4000 atoms Performance: 9.084 ns/day, 2.642 hours/ns, 105.144 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3307 | 9.3307 | 9.3307 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034183 | 0.034183 | 0.034183 | 0.0 | 0.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12807 | 0.12807 | 0.12807 | 0.0 | 1.35 Other | | 0.01781 | | | 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: 379946 ave 379946 max 379946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379946 Ave neighs/atom = 94.9865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294347872399, Press = -0.633247986591949 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 341.6475 -13974.854 0 -13798.253 -102.76125 48659.686 41000 327.48254 -13975.029 0 -13805.75 -1688.4121 48711.476 Loop time of 9.45911 on 1 procs for 1000 steps with 4000 atoms Performance: 9.134 ns/day, 2.628 hours/ns, 105.718 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.281 | 9.281 | 9.281 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033947 | 0.033947 | 0.033947 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12656 | 0.12656 | 0.12656 | 0.0 | 1.34 Other | | 0.01762 | | | 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: 378658 ave 378658 max 378658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378658 Ave neighs/atom = 94.6645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.290983429562, Press = -0.243839674786087 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 327.48254 -13975.029 0 -13805.75 -1688.4121 48711.476 42000 335.87543 -13971.068 0 -13797.45 -190.05896 48688.518 Loop time of 9.48156 on 1 procs for 1000 steps with 4000 atoms Performance: 9.112 ns/day, 2.634 hours/ns, 105.468 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3015 | 9.3015 | 9.3015 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034449 | 0.034449 | 0.034449 | 0.0 | 0.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12744 | 0.12744 | 0.12744 | 0.0 | 1.34 Other | | 0.01809 | | | 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: 377866 ave 377866 max 377866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377866 Ave neighs/atom = 94.4665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.303200203284, Press = -0.840461247283222 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 335.87543 -13971.068 0 -13797.45 -190.05896 48688.518 43000 337.26939 -13974.723 0 -13800.384 -1704.6519 48712.285 Loop time of 9.10601 on 1 procs for 1000 steps with 4000 atoms Performance: 9.488 ns/day, 2.529 hours/ns, 109.818 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9342 | 8.9342 | 8.9342 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033128 | 0.033128 | 0.033128 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 1.34 Other | | 0.01706 | | | 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: 378302 ave 378302 max 378302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378302 Ave neighs/atom = 94.5755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.265870950571, Press = -0.273228229932209 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 337.26939 -13974.723 0 -13800.384 -1704.6519 48712.285 44000 328.08203 -13973.282 0 -13803.693 -1099.5775 48695.059 Loop time of 8.86734 on 1 procs for 1000 steps with 4000 atoms Performance: 9.744 ns/day, 2.463 hours/ns, 112.773 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7005 | 8.7005 | 8.7005 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031955 | 0.031955 | 0.031955 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11774 | 0.11774 | 0.11774 | 0.0 | 1.33 Other | | 0.01715 | | | 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: 378083 ave 378083 max 378083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378083 Ave neighs/atom = 94.5208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.25369637613, Press = 0.327791513041097 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 328.08203 -13973.282 0 -13803.693 -1099.5775 48695.059 45000 333.39223 -13974.639 0 -13802.305 998.21153 48603.903 Loop time of 8.93508 on 1 procs for 1000 steps with 4000 atoms Performance: 9.670 ns/day, 2.482 hours/ns, 111.918 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.759 | 8.759 | 8.759 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040829 | 0.040829 | 0.040829 | 0.0 | 0.46 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11756 | 0.11756 | 0.11756 | 0.0 | 1.32 Other | | 0.01763 | | | 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: 378322 ave 378322 max 378322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378322 Ave neighs/atom = 94.5805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280538219342, Press = 0.240512052696414 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 333.39223 -13974.639 0 -13802.305 998.21153 48603.903 46000 330.71253 -13971.164 0 -13800.215 923.70713 48639.256 Loop time of 8.96859 on 1 procs for 1000 steps with 4000 atoms Performance: 9.634 ns/day, 2.491 hours/ns, 111.500 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7968 | 8.7968 | 8.7968 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031945 | 0.031945 | 0.031945 | 0.0 | 0.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1222 | 0.1222 | 0.1222 | 0.0 | 1.36 Other | | 0.01768 | | | 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: 379849 ave 379849 max 379849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379849 Ave neighs/atom = 94.9622 Neighbor list builds = 0 Dangerous builds = 0 48650.0373964686 ALL DONE Total wall time: 0:09:16