LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.82323 3.82323 3.82323 Created orthogonal box = (0 0 0) to (38.2323 38.2323 38.2323) 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 = 11.9068 ghost atom cutoff = 11.9068 binsize = 5.9534, bins = 7 7 7 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) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -45652.792 0 -45480.583 3291.4618 55884.494 1000 345.07234 -45478.226 0 -45299.855 -2345.3531 56053.557 Loop time of 33.248 on 1 procs for 1000 steps with 4000 atoms Performance: 2.599 ns/day, 9.236 hours/ns, 30.077 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.754 | 32.754 | 32.754 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13977 | 0.13977 | 0.13977 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31476 | 0.31476 | 0.31476 | 0.0 | 0.95 Other | | 0.03949 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.39752e+06 ave 1.39752e+06 max 1.39752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1397516 Ave neighs/atom = 349.379 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 345.07234 -45478.226 0 -45299.855 -2345.3531 56053.557 2000 341.88106 -45484.305 0 -45307.583 -3107.7684 56052.638 Loop time of 29.3758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.160 hours/ns, 34.042 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 | 28.987 | 28.987 | 28.987 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14423 | 0.14423 | 0.14423 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18901 | 0.18901 | 0.18901 | 0.0 | 0.64 Other | | 0.0554 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403995 Ave neighs/atom = 350.999 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 341.88106 -45484.305 0 -45307.583 -3107.7684 56052.638 3000 329.24856 -45479.793 0 -45309.601 4758.9635 56013.986 Loop time of 24.1856 on 1 procs for 1000 steps with 4000 atoms Performance: 3.572 ns/day, 6.718 hours/ns, 41.347 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenM OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.666 | 26.666 | 26.666 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065252 | 0.065252 | 0.065252 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19925 | 0.19925 | 0.19925 | 0.0 | 0.74 Other | | 0.03653 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404020 Ave neighs/atom = 351.005 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 245.45952 -45518.961 0 -45392.08 -2427.5764 56016.371 4000 251.84494 -45517.336 0 -45387.155 2541.0587 55991.804 Loop time of 27.2471 on 1 procs for 1000 steps with 4000 atoms Performance: 3.171 ns/day, 7.569 hours/ns, 36.701 timesteps/s 53.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.889 | 26.889 | 26.889 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061318 | 0.061318 | 0.061318 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.25782 | 0.25782 | 0.25782 | 0.0 | 0.95 Other | | 0.03934 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404017 Ave neighs/atom = 351.004 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 251.84494 -45517.336 0 -45387.155 2541.0587 55991.804 5000 248.53728 -45522.07 0 -45393.598 -3447.0258 56019.303 Loop time of 27.2424 on 1 procs for 1000 steps with 4000 atoms Performance: 3.172 ns/day, 7.567 hours/ns, 36.708 timesteps/s 52.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.905 | 26.905 | 26.905 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16876 | 0.16876 | 0.16876 | 0.0 | 0.62 Other | | 0.06428 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403960 Ave neighs/atom = 350.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.252535559407, Press = -102.675752289026 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 248.53728 -45522.07 0 -45393.598 -3447.0258 56019.303 6000 260.36309 -45522.118 0 -45387.534 -3579.1385 56020.782 Loop time of 24.6634 on 1 procs for 1000 steps with 4000 atoms Performance: 3.503 ns/day, 6.851 hours/ns, 40.546 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.378 | 24.378 | 24.378 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068151 | 0.068151 | 0.068151 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1921 | 0.1921 | 0.1921 | 0.0 | 0.78 Other | | 0.02552 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403793 Ave neighs/atom = 350.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.077131147826, Press = -2.90935135042563 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 260.36309 -45522.118 0 -45387.534 -3579.1385 56020.782 7000 253.37479 -45522.45 0 -45391.477 -1710.9282 56010.297 Loop time of 19.6938 on 1 procs for 1000 steps with 4000 atoms Performance: 4.387 ns/day, 5.470 hours/ns, 50.778 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.456 | 19.456 | 19.456 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06334 | 0.06334 | 0.06334 | 0.0 | 0.32 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15342 | 0.15342 | 0.15342 | 0.0 | 0.78 Other | | 0.02103 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404119 Ave neighs/atom = 351.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92952664143, Press = 8.25295466962299 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 253.37479 -45522.45 0 -45391.477 -1710.9282 56010.297 8000 258.46076 -45523.846 0 -45390.245 -2589.2549 56013.961 Loop time of 22.5929 on 1 procs for 1000 steps with 4000 atoms Performance: 3.824 ns/day, 6.276 hours/ns, 44.262 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.351 | 22.351 | 22.351 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087625 | 0.087625 | 0.087625 | 0.0 | 0.39 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.13296 | 0.13296 | 0.13296 | 0.0 | 0.59 Other | | 0.02102 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403951 Ave neighs/atom = 350.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036820595013, Press = -12.3702878037192 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 277.83667 -45512.926 0 -45369.309 1781.0033 56000.634 9000 272.08776 -45512.879 0 -45372.234 5265.3874 55982.071 Loop time of 23.5534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.668 ns/day, 6.543 hours/ns, 42.457 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.281 | 23.281 | 23.281 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080845 | 0.080845 | 0.080845 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15446 | 0.15446 | 0.15446 | 0.0 | 0.66 Other | | 0.03696 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404033 Ave neighs/atom = 351.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.031413390248, Press = 9.61585589385425 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 272.08776 -45512.879 0 -45372.234 5265.3874 55982.071 10000 280.67993 -45512.955 0 -45367.868 -4017.8968 56031.549 Loop time of 22.1663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.898 ns/day, 6.157 hours/ns, 45.114 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.859 | 21.859 | 21.859 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089163 | 0.089163 | 0.089163 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19712 | 0.19712 | 0.19712 | 0.0 | 0.89 Other | | 0.02134 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404063 Ave neighs/atom = 351.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.027902040872, Press = -2.48590317453623 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 280.67993 -45512.955 0 -45367.868 -4017.8968 56031.549 11000 272.14684 -45512.418 0 -45371.743 -1025.9521 56015.66 Loop time of 21.4464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.029 ns/day, 5.957 hours/ns, 46.628 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.166 | 21.166 | 21.166 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068269 | 0.068269 | 0.068269 | 0.0 | 0.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.17546 | 0.17546 | 0.17546 | 0.0 | 0.82 Other | | 0.03706 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404050 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875651603322, Press = -5.195206602667 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 272.14684 -45512.418 0 -45371.743 -1025.9521 56015.66 12000 268.60531 -45509.515 0 -45370.67 1036.4796 56006.963 Loop time of 22.7365 on 1 procs for 1000 steps with 4000 atoms Performance: 3.800 ns/day, 6.316 hours/ns, 43.982 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.424 | 22.424 | 22.424 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11256 | 0.11256 | 0.11256 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17838 | 0.17838 | 0.17838 | 0.0 | 0.78 Other | | 0.02129 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404073 Ave neighs/atom = 351.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.011874980788, Press = -3.08150979911318 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 268.60531 -45509.515 0 -45370.67 1036.4796 56006.963 13000 280.45826 -45511.492 0 -45366.52 4894.9188 55985.636 Loop time of 23.2011 on 1 procs for 1000 steps with 4000 atoms Performance: 3.724 ns/day, 6.445 hours/ns, 43.101 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 | 22.926 | 22.926 | 22.926 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097358 | 0.097358 | 0.097358 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12511 | 0.12511 | 0.12511 | 0.0 | 0.54 Other | | 0.05226 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404116 Ave neighs/atom = 351.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.070998281954, Press = 3.65835694467621 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 280.45826 -45511.492 0 -45366.52 4894.9188 55985.636 14000 272.73441 -45512.968 0 -45371.989 -1818.2 56019.409 Loop time of 27.2027 on 1 procs for 1000 steps with 4000 atoms Performance: 3.176 ns/day, 7.556 hours/ns, 36.761 timesteps/s 53.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.795 | 26.795 | 26.795 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.25855 | 0.25855 | 0.25855 | 0.0 | 0.95 Other | | 0.04909 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404087 Ave neighs/atom = 351.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.191193001413, Press = 5.45336184406213 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 272.73441 -45512.968 0 -45371.989 -1818.2 56019.409 15000 270.8654 -45510.773 0 -45370.76 -1189.1875 56017.83 Loop time of 25.8365 on 1 procs for 1000 steps with 4000 atoms Performance: 3.344 ns/day, 7.177 hours/ns, 38.705 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.55 | 25.55 | 25.55 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092086 | 0.092086 | 0.092086 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.58 Other | | 0.04445 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404105 Ave neighs/atom = 351.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37476359165, Press = -0.940332505748769 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 270.8654 -45510.773 0 -45370.76 -1189.1875 56017.83 16000 280.35331 -45514.406 0 -45369.488 1671.9469 56000.281 Loop time of 25.4977 on 1 procs for 1000 steps with 4000 atoms Performance: 3.389 ns/day, 7.083 hours/ns, 39.219 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.234 | 25.234 | 25.234 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056607 | 0.056607 | 0.056607 | 0.0 | 0.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16018 | 0.16018 | 0.16018 | 0.0 | 0.63 Other | | 0.04662 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404083 Ave neighs/atom = 351.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.462645949601, Press = -3.32858116597644 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) /max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 315.23985 -45490.128 0 -45327.177 -5706.5514 56060.549 17000 310.35852 -45489.208 0 -45328.78 -3374.2603 56048.515 Loop time of 26.7623 on 1 procs for 1000 steps with 4000 atoms Performance: 3.228 ns/day, 7.434 hours/ns, 37.366 timesteps/s 54.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.414 | 26.414 | 26.414 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080005 | 0.080005 | 0.080005 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.24727 | 0.24727 | 0.24727 | 0.0 | 0.92 Other | | 0.02108 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404183 Ave neighs/atom = 351.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033797347278, Press = -0.793674185541018 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 310.35852 -45489.208 0 -45328.78 -3374.2603 56048.515 18000 321.43509 -45488.921 0 -45322.768 -2188.0872 56042.982 Loop time of 25.8392 on 1 procs for 1000 steps with 4000 atoms Performance: 3.344 ns/day, 7.178 hours/ns, 38.701 timesteps/s 57.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.572 | 25.572 | 25.572 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059821 | 0.059821 | 0.059821 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.62 Other | | 0.04769 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404017 Ave neighs/atom = 351.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.119173756708, Press = 0.753125516775997 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 321.43509 -45488.921 0 -45322.768 -2188.0872 56042.982 19000 307.67763 -45487.48 0 -45328.438 -2632.2213 56046.072 Loop time of 31.6045 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.779 hours/ns, 31.641 timesteps/s 45.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.184 | 31.184 | 31.184 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099858 | 0.099858 | 0.099858 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.27312 | 0.27312 | 0.27312 | 0.0 | 0.86 Other | | 0.04772 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404047 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.129354160953, Press = -0.528428395020497 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 307.67763 -45487.48 0 -45328.438 -2632.2213 56046.072 20000 310.66524 -45492.892 0 -45332.305 -6316.8046 56061.355 Loop time of 33.2794 on 1 procs for 1000 steps with 4000 atoms Performance: 2.596 ns/day, 9.244 hours/ns, 30.049 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 | 32.897 | 32.897 | 32.897 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079737 | 0.079737 | 0.079737 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.26073 | 0.26073 | 0.26073 | 0.0 | 0.78 Other | | 0.04239 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403857 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.070606326234, Press = -1.26190977638972 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 310.66524 -45492.892 0 -45332.305 -6316.8046 56061.355 21000 310.25722 -45486.394 0 -45326.019 -4388.0299 56056.332 Loop time of 31.7796 on 1 procs for 1000 steps with 4000 atoms Performance: 2.719 ns/day, 8.828 hours/ns, 31.467 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.429 | 31.429 | 31.429 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20714 | 0.20714 | 0.20714 | 0.0 | 0.65 Other | | 0.03731 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403855 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.963414149292, Press = -2.29915698816962 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 310.25722 -45486.394 0 -45326.019 -4388.0299 56056.332 22000 305.45408 -45488.571 0 -45330.678 229.39041 56029.777 Loop time of 33.8718 on 1 procs for 1000 steps with 4000 atoms Performance: 2.551 ns/day, 9.409 hours/ns, 29.523 timesteps/s 45.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.378 | 33.378 | 33.378 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.00 Comm | 0.12453 | 0.12453 | 0.12453 | 0.0 | 0.39 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.26582 | 0.26582 | 0.26582 | 0.0 | 0.83 Other | | 0.04392 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403959 Ave neighs/atom = 350.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.090493212623, Press = -0.669514635687684 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 274.03528 -45510.641 0 -45368.989 1930.0005 56001.487 23000 269.56047 -45513.946 0 -45374.607 3095.6573 55992.546 Loop time of 31.511 on 1 procs for 1000 steps with 4000 atoms Performance: 2.742 ns/day, 8.753 hours/ns, 31.735 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.031 | 31.031 | 31.031 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16848 | 0.16848 | 0.16848 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.27672 | 0.27672 | 0.27672 | 0.0 | 0.88 Other | | 0.03513 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404036 Ave neighs/atom = 351.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.033859775445, Press = 1.95210304181551 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 269.56047 -45513.946 0 -45374.607 3095.6573 55992.546 24000 274.84372 -45512.501 0 -45370.432 -3707.9031 56029.773 Loop time of 23.8166 on 1 procs for 1000 steps with 4000 atoms Performance: 3.628 ns/day, 6.616 hours/ns, 41.988 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.511 | 23.511 | 23.511 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088805 | 0.088805 | 0.088805 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19136 | 0.19136 | 0.19136 | 0.0 | 0.80 Other | | 0.02534 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404135 Ave neighs/atom = 351.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.027998502083, Press = -0.576282935938394 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 274.84372 -45512.501 0 -45370.432 -3707.9031 56029.773 25000 275.48245 -45510.464 0 -45368.064 36.290007 56011.777 Loop time of 23.5 on 1 procs for 1000 steps with 4000 atoms Performance: 3.677 ns/day, 6.528 hours/ns, 42.553 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.148 | 23.148 | 23.148 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08782 | 0.08782 | 0.08782 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20334 | 0.20334 | 0.20334 | 0.0 | 0.87 Other | | 0.06119 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404153 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000956171259, Press = -2.72515658763817 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 275.48245 -45510.464 0 -45368.064 36.290007 56011.777 26000 270.97828 -45509.943 0 -45369.871 3532.845 55993.408 Loop time of 24.9163 on 1 procs for 1000 steps with 4000 atoms Performance: 3.468 ns/day, 6.921 hours/ns, 40.134 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.591 | 24.591 | 24.591 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081051 | 0.081051 | 0.081051 | 0.0 | 0.33 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.19959 | 0.19959 | 0.19959 | 0.0 | 0.80 Other | | 0.04433 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404050 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.043837390811, Press = -1.1677327989016 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 270.97828 -45509.943 0 -45369.871 3532.845 55993.408 27000 273.56627 -45509.134 0 -45367.724 3309.1252 55995.332 Loop time of 22.0156 on 1 procs for 1000 steps with 4000 atoms Performance: 3.924 ns/day, 6.115 hours/ns, 45.422 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.759 | 21.759 | 21.759 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05578 | 0.05578 | 0.05578 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17867 | 0.17867 | 0.17867 | 0.0 | 0.81 Other | | 0.0216 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404162 Ave neighs/atom = 351.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.033479134889, Press = 1.00814900902229 Setting up Verlet run ... Unit style : metal Cur Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 299.74545 -45500.803 0 -45345.861 2973.7985 56005.195 28000 290.8978 -45498.237 0 -45347.868 -6723.4135 56058.012 Loop time of 28.2335 on 1 procs for 1000 steps with 4000 atoms Performance: 3.060 ns/day, 7.843 hours/ns, 35.419 timesteps/s 54.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.893 | 27.893 | 27.893 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081949 | 0.081949 | 0.081949 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23746 | 0.23746 | 0.23746 | 0.0 | 0.84 Other | | 0.02139 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403978 Ave neighs/atom = 350.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.464109152485, Press = -2.03403248078647 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 290.8978 -45498.237 0 -45347.868 -6723.4135 56058.012 29000 295.25212 -45500.076 0 -45347.457 5942.3739 55989.788 Loop time of 29.6915 on 1 procs for 1000 steps with 4000 atoms Performance: 2.910 ns/day, 8.248 hours/ns, 33.680 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 | 29.39 | 29.39 | 29.39 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086952 | 0.086952 | 0.086952 | 0.0 | 0.29 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19412 | 0.19412 | 0.19412 | 0.0 | 0.65 Other | | 0.02063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404061 Ave neighs/atom = 351.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.54821266913, Press = 2.22849162685283 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 295.25212 -45500.076 0 -45347.457 5942.3739 55989.788 30000 291.33964 -45498.227 0 -45347.63 912.54252 56017.673 Loop time of 27.2061 on 1 procs for 1000 steps with 4000 atoms Performance: 3.176 ns/day, 7.557 hours/ns, 36.756 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.887 | 26.887 | 26.887 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073579 | 0.073579 | 0.073579 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.20907 | 0.20907 | 0.20907 | 0.0 | 0.77 Other | | 0.03663 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404172 Ave neighs/atom = 351.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.524710431823, Press = -1.68496506194493 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 291.33964 -45498.227 0 -45347.63 912.54252 56017.673 31000 289.8699 -45496.717 0 -45346.88 -1393.6267 56031.079 Loop time of 24.667 on 1 procs for 1000 steps with 4000 atoms Performance: 3.503 ns/day, 6.852 hours/ns, 40.540 timesteps/s 60.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.34 | 24.34 | 24.34 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19017 | 0.19017 | 0.19017 | 0.0 | 0.77 Other | | 0.03337 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403934 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.588025920484, Press = 0.468113748322801 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 289.8699 -45496.717 0 -45346.88 -1393.6267 56031.079 32000 293.11149 -45500.87 0 -45349.357 3759.4175 56000.65 Loop time of 25.546 on 1 procs for 1000 steps with 4000 atoms Performance: 3.382 ns/day, 7.096 hours/ns, 39.145 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 | 25.239 | 25.239 | 25.239 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090674 | 0.090674 | 0.090674 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1959 | 0.1959 | 0.1959 | 0.0 | 0.77 Other | | 0.0209 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403885 Ave neighs/atom = 350.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.562862094383, Press = 0.266556450937221 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 293.11149 -45500.87 0 -45349.357 3759.4175 56000.65 33000 294.2342 -45500.911 0 -45348.818 -299.72664 56022.146 Loop time of 28.6902 on 1 procs for 1000 steps with 4000 atoms Performance: 3.011 ns/day, 7.970 hours/ns, 34.855 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.359 | 28.359 | 28.359 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078949 | 0.078949 | 0.078949 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1834 | 0.1834 | 0.1834 | 0.0 | 0.64 Other | | 0.06927 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404076 Ave neighs/atom = 351.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.563044417013, Press = -1.82985107100233 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 294.2342 -45500.911 0 -45348.818 -299.72664 56022.146 34000 291.0869 -45496.606 0 -45346.14 -4952.1541 56049.985 Loop time of 28.9389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.986 ns/day, 8.039 hours/ns, 34.556 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.544 | 28.544 | 28.544 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10644 | 0.10644 | 0.10644 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22701 | 0.22701 | 0.22701 | 0.0 | 0.78 Other | | 0.06164 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404049 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.553196805923, Press = -0.212356371472768 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 291.0869 -45496.606 0 -45346.14 -4952.1541 56049.985 35000 296.89747 -45503.964 0 -45350.495 5303.2174 55990.172 Loop time of 22.9952 on 1 procs for 1000 steps with 4000 atoms Performance: 3.757 ns/day, 6.388 hours/ns, 43.487 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.714 | 22.714 | 22.714 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087198 | 0.087198 | 0.087198 | 0.0 | 0.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15791 | 0.15791 | 0.15791 | 0.0 | 0.69 Other | | 0.03646 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404099 Ave neighs/atom = 351.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.554624015505, Press = 0.977166564232045 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 296.89747 -45503.964 0 -45350.495 5303.2174 55990.172 36000 300.9593 -45501.046 0 -45345.476 -158.92714 56021.642 Loop time of 21.1178 on 1 procs for 1000 steps with 4000 atoms Performance: 4.091 ns/day, 5.866 hours/ns, 47.353 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.837 | 20.837 | 20.837 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078216 | 0.078216 | 0.078216 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1688 | 0.1688 | 0.1688 | 0.0 | 0.80 Other | | 0.03374 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40367e+06 ave 1.40367e+06 max 1.40367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403667 Ave neighs/atom = 350.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.585170635269, Press = -0.981646945614624 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 300.9593 -45501.046 0 -45345.476 -158.92714 56021.642 37000 294.36047 -45503.674 0 -45351.516 -1906.29 56028.482 Loop time of 24.6459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.506 ns/day, 6.846 hours/ns, 40.575 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.35 | 24.35 | 24.35 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059383 | 0.059383 | 0.059383 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19508 | 0.19508 | 0.19508 | 0.0 | 0.79 Other | | 0.04104 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403859 Ave neighs/atom = 350.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.595964311919, Press = -0.213247062814018 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 294.36047 -45503.674 0 -45351.516 -1906.29 56028.482 38000 295.78524 -45499.167 0 -45346.272 2734.3229 56007.528 Loop time of 21.7922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.888 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.544 | 21.544 | 21.544 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061717 | 0.061717 | 0.061717 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.71 Other | | 0.03077 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403999 Ave neighs/atom = 351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.61873310694, Press = -0.139843097048188 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 295.78524 -45499.167 0 -45346.272 2734.3229 56007.528 39000 294.04867 -45503.327 0 -45351.33 -3008.4316 56034.346 Loop time of 19.7873 on 1 procs for 1000 steps with 4000 atoms Performance: 4.366 ns/day, 5.496 hours/ns, 50.537 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.54 | 19.54 | 19.54 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050072 | 0.050072 | 0.050072 | 0.0 | 0.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15611 | 0.15611 | 0.15611 | 0.0 | 0.79 Other | | 0.04117 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404019 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.577422339804, Press = -1.20584980627969 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 294.04867 -45503.327 0 -45351.33 -3008.4316 56034.346 40000 293.12381 -45504.783 0 -45353.264 -1625.3012 56025.917 Loop time of 25.7901 on 1 procs for 1000 steps with 4000 atoms Performance: 3.350 ns/day, 7.164 hours/ns, 38.775 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.467 | 25.467 | 25.467 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097051 | 0.097051 | 0.097051 | 0.0 | 0.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.63 Other | | 0.06392 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403788 Ave neighs/atom = 350.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.558000569718, Press = 1.40950007687764 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 293.12381 -45504.783 0 -45353.264 -1625.3012 56025.917 41000 287.8347 -45496.902 0 -45348.117 3624.2655 56004.233 Loop time of 30.0131 on 1 procs for 1000 steps with 4000 atoms Performance: 2.879 ns/day, 8.337 hours/ns, 33.319 timesteps/s 52.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.655 | 29.655 | 29.655 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066193 | 0.066193 | 0.066193 | 0.0 | 0.22 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.25107 | 0.25107 | 0.25107 | 0.0 | 0.84 Other | | 0.04093 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404021 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.493211929859, Press = -0.530845494787082 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 287.8347 -45496.902 0 -45348.117 3624.2655 56004.233 42000 289.91284 -45504.043 0 -45354.183 -3032.5634 56033.832 Loop time of 25.9777 on 1 procs for 1000 steps with 4000 atoms Performance: 3.326 ns/day, 7.216 hours/ns, 38.495 timesteps/s 55.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.719 | 25.719 | 25.719 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08724 | 0.08724 | 0.08724 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.58 Other | | 0.02074 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404112 Ave neighs/atom = 351.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.467690154039, Press = -0.242047272011448 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 289.91284 -45504.043 0 -45354.183 -3032.5634 56033.832 43000 296.54387 -45500.655 0 -45347.368 2759.5436 56006.281 Loop time of 26.8291 on 1 procs for 1000 steps with 4000 atoms Performance: 3.220 ns/day, 7.453 hours/ns, 37.273 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 | 26.498 | 26.498 | 26.498 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053125 | 0.053125 | 0.053125 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2308 | 0.2308 | 0.2308 | 0.0 | 0.86 Other | | 0.04717 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403865 Ave neighs/atom = 350.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404061044331, Press = 0.167262094484325 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 296.54387 -45500.655 0 -45347.368 2759.5436 56006.281 44000 293.20267 -45504.642 0 -45353.082 -3433.8103 56035.579 Loop time of 21.8791 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.706 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 | 21.597 | 21.597 | 21.597 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084245 | 0.084245 | 0.084245 | 0.0 | 0.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.74 Other | | 0.03693 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40366e+06 ave 1.40366e+06 max 1.40366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403658 Ave neighs/atom = 350.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37016378573, Press = -1.59515045871685 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 293.20267 -45504.642 0 -45353.082 -3433.8103 56035.579 45000 295.90963 -45501.677 0 -45348.718 -2058.3777 56030.884 Loop time of 27.3533 on 1 procs for 1000 steps with 4000 atoms Performance: 3.159 ns/day, 7.598 hours/ns, 36.559 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.961 | 26.961 | 26.961 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23462 | 0.23462 | 0.23462 | 0.0 | 0.86 Other | | 0.03659 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404072 Ave neighs/atom = 351.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379007330637, Press = 0.691077931235754 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 295.90963 -45501.677 0 -45348.718 -2058.3777 56030.884 46000 301.12663 -45501.607 0 -45345.951 2908.4982 56004.989 Loop time of 25.9817 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.217 hours/ns, 38.489 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.671 | 25.671 | 25.671 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08092 | 0.08092 | 0.08092 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.2082 | 0.2082 | 0.2082 | 0.0 | 0.80 Other | | 0.02149 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403981 Ave neighs/atom = 350.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396222150296, Press = -0.194190452470971 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 301.12663 -45501.607 0 -45345.951 2908.4982 56004.989 47000 289.36613 -45501.43 0 -45351.853 -1516.6526 56027.927 Loop time of 23.7277 on 1 procs for 1000 steps with 4000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.145 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.475 | 23.475 | 23.475 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083368 | 0.083368 | 0.083368 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13252 | 0.13252 | 0.13252 | 0.0 | 0.56 Other | | 0.0366 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403879 Ave neighs/atom = 350.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425028017458, Press = -0.710171949858058 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 289.36613 -45501.43 0 -45351.853 -1516.6526 56027.927 48000 297.46808 -45500.455 0 -45346.691 -673.20701 56024.629 Loop time of 24.6608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.504 ns/day, 6.850 hours/ns, 40.550 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.351 | 24.351 | 24.351 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072381 | 0.072381 | 0.072381 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20446 | 0.20446 | 0.20446 | 0.0 | 0.83 Other | | 0.03335 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404022 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411684588947, Press = 0.469191927469312 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 297.46808 -45500.455 0 -45346.691 -673.20701 56024.629 49000 285.0921 -45500.059 0 -45352.692 4226.7381 55998.414 Loop time of 22.278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.878 ns/day, 6.188 hours/ns, 44.887 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.068 | 22.068 | 22.068 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04982 | 0.04982 | 0.04982 | 0.0 | 0.22 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13972 | 0.13972 | 0.13972 | 0.0 | 0.63 Other | | 0.02087 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404031 Ave neighs/atom = 351.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.399894936244, Press = -0.281183303024164 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 285.0921 -45500.059 0 -45352.692 4226.7381 55998.414 50000 295.14551 -45500.657 0 -45348.093 -2718.9638 56035.034 Loop time of 23.5605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.667 ns/day, 6.545 hours/ns, 42.444 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.232 | 23.232 | 23.232 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10414 | 0.10414 | 0.10414 | 0.0 | 0.44 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20401 | 0.20401 | 0.20401 | 0.0 | 0.87 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40377e+06 ave 1.40377e+06 max 1.40377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403772 Ave neighs/atom = 350.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413292272841, Press = -0.645760403192998 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 295.14551 -45500.657 0 -45348.093 -2718.9638 56035.034 51000 292.04673 -45500.156 0 -45349.193 3761.6474 56001.163 Loop time of 21.5624 on 1 procs for 1000 steps with 4000 atoms Performance: 4.007 ns/day, 5.990 hours/ns, 46.377 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.317 | 21.317 | 21.317 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064466 | 0.064466 | 0.064466 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1593 | 0.1593 | 0.1593 | 0.0 | 0.74 Other | | 0.02126 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403854 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421740003779, Press = 0.495688139017153 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 292.04673 -45500.156 0 -45349.193 3761.6474 56001.163 52000 293.32287 -45497.987 0 -45346.365 -333.61031 56024.605 Loop time of 23.3917 on 1 procs for 1000 steps with 4000 atoms Performance: 3.694 ns/day, 6.498 hours/ns, 42.750 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.144 | 23.144 | 23.144 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068029 | 0.068029 | 0.068029 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15853 | 0.15853 | 0.15853 | 0.0 | 0.68 Other | | 0.02097 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403836 Ave neighs/atom = 350.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442390120738, Press = -1.54336758624588 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 293.32287 -45497.987 0 -45346.365 -333.61031 56024.605 53000 289.43572 -45498.58 0 -45348.967 -3183.3834 56038.989 Loop time of 19.8398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.404 timesteps/s 77.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.504 | 19.504 | 19.504 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064195 | 0.064195 | 0.064195 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22157 | 0.22157 | 0.22157 | 0.0 | 1.12 Other | | 0.0496 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40372e+06 ave 1.40372e+06 max 1.40372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403719 Ave neighs/atom = 350.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440426446065, Press = 0.458996739902383 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 289.43572 -45498.58 0 -45348.967 -3183.3834 56038.989 54000 296.69776 -45502.083 0 -45348.717 1251.4074 56013.18 Loop time of 20.2719 on 1 procs for 1000 steps with 4000 atoms Performance: 4.262 ns/day, 5.631 hours/ns, 49.329 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.047 | 20.047 | 20.047 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051743 | 0.051743 | 0.051743 | 0.0 | 0.26 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.75 Other | | 0.02121 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403911 Ave neighs/atom = 350.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442071771716, Press = -0.0522553961498183 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 296.69776 -45502.083 0 -45348.717 1251.4074 56013.18 55000 295.37276 -45502.274 0 -45349.592 -1540.1903 56027.63 Loop time of 21.8187 on 1 procs for 1000 steps with 4000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.832 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.554 | 21.554 | 21.554 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065962 | 0.065962 | 0.065962 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.77 Other | | 0.03062 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404139 Ave neighs/atom = 351.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39947210888, Press = -0.675039949515387 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 295.37276 -45502.274 0 -45349.592 -1540.1903 56027.63 56000 289.81182 -45501.564 0 -45351.757 -3022.7502 56035.724 Loop time of 22.168 on 1 procs for 1000 steps with 4000 atoms Performance: 3.898 ns/day, 6.158 hours/ns, 45.110 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.914 | 21.914 | 21.914 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071916 | 0.071916 | 0.071916 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.73 Other | | 0.02107 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403913 Ave neighs/atom = 350.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395348331733, Press = -0.0865255066118448 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 289.81182 -45501.564 0 -45351.757 -3022.7502 56035.724 57000 291.80944 -45499.772 0 -45348.933 4086.5418 55999.761 Loop time of 24.6827 on 1 procs for 1000 steps with 4000 atoms Performance: 3.500 ns/day, 6.856 hours/ns, 40.514 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.367 | 24.367 | 24.367 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080255 | 0.080255 | 0.080255 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21462 | 0.21462 | 0.21462 | 0.0 | 0.87 Other | | 0.02104 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403924 Ave neighs/atom = 350.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388896837536, Press = 0.499094849326991 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 291.80944 -45499.772 0 -45348.933 4086.5418 55999.761 58000 291.86034 -45501.605 0 -45350.739 -321.28257 56021.451 Loop time of 24.8801 on 1 procs for 1000 steps with 4000 atoms Performance: 3.473 ns/day, 6.911 hours/ns, 40.193 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.48 | 24.48 | 24.48 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072984 | 0.072984 | 0.072984 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.26849 | 0.26849 | 0.26849 | 0.0 | 1.08 Other | | 0.05848 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404136 Ave neighs/atom = 351.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.346550416811, Press = -1.31613949856538 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 291.86034 -45501.605 0 -45350.739 -321.28257 56021.451 59000 295.30658 -45500.866 0 -45348.219 -2887.8752 56035.819 Loop time of 20.3049 on 1 procs for 1000 steps with 4000 atoms Performance: 4.255 ns/day, 5.640 hours/ns, 49.249 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.094 | 20.094 | 20.094 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064592 | 0.064592 | 0.064592 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12501 | 0.12501 | 0.12501 | 0.0 | 0.62 Other | | 0.0214 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404190 Ave neighs/atom = 351.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.339641502371, Press = 0.5309559738165 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 295.30658 -45500.866 0 -45348.219 -2887.8752 56035.819 60000 294.48793 -45500.947 0 -45348.723 4116.4589 55998.746 Loop time of 21.1416 on 1 procs for 1000 steps with 4000 atoms Performance: 4.087 ns/day, 5.873 hours/ns, 47.300 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.869 | 20.869 | 20.869 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068772 | 0.068772 | 0.068772 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17028 | 0.17028 | 0.17028 | 0.0 | 0.81 Other | | 0.03385 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404064 Ave neighs/atom = 351.016 Neighbor list builds = 0 Dangerous builds = 0 56021.1008714617 ALL DONE Total wall time: 0:24:49