LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.88486 3.88486 3.88486 Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486) 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 = 8 ghost atom cutoff = 8 binsize = 4, 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -15641.698 0 -15510.842 2383.9178 58630.807 1000 260.0615 -15499.036 0 -15364.607 1171.9933 59187.237 Loop time of 13.1631 on 1 procs for 1000 steps with 4000 atoms Performance: 6.564 ns/day, 3.656 hours/ns, 75.970 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 | 12.916 | 12.916 | 12.916 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048759 | 0.048759 | 0.048759 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16458 | 0.16458 | 0.16458 | 0.0 | 1.25 Other | | 0.0339 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339320 ave 339320 max 339320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339320 Ave neighs/atom = 84.83 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 260.0615 -15499.036 0 -15364.607 1171.9933 59187.237 2000 246.88225 -15507.491 0 -15379.875 270.1784 59181.02 Loop time of 12.1295 on 1 procs for 1000 steps with 4000 atoms Performance: 7.123 ns/day, 3.369 hours/ns, 82.444 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.801 | 11.801 | 11.801 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065781 | 0.065781 | 0.065781 | 0.0 | 0.54 Output | 0.015691 | 0.015691 | 0.015691 | 0.0 | 0.13 Modify | 0.19671 | 0.19671 | 0.19671 | 0.0 | 1.62 Other | | 0.04985 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342637 ave 342637 max 342637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342637 Ave neighs/atom = 85.6593 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 246.88225 -15507.491 0 -15379.875 270.1784 59181.02 3000 256.06708 -15506.436 0 -15374.072 -813.79304 59219.014 Loop time of 13.2937 on 1 procs for 1000 steps with 4000 atoms Performance: 6.499 ns/day, 3.693 hours/ns, 75.224 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.036 | 13.036 | 13.036 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04488 | 0.04488 | 0.04488 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19519 | 0.19519 | 0.19519 | 0.0 | 1.47 Other | | 0.01804 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342522 ave 342522 max 342522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342522 Ave neighs/atom = 85.6305 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 256.06708 -15506.436 0 -15374.072 -813.79304 59219.014 4000 259.57881 -15508.748 0 -15374.569 -571.03743 59204.592 Loop time of 12.411 on 1 procs for 1000 steps with 4000 atoms Performance: 6.962 ns/day, 3.448 hours/ns, 80.574 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 | 12.199 | 12.199 | 12.199 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032872 | 0.032872 | 0.032872 | 0.0 | 0.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 1.20 Other | | 0.03022 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342623 ave 342623 max 342623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342623 Ave neighs/atom = 85.6557 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 259.57881 -15508.748 0 -15374.569 -571.03743 59204.592 5000 253.34593 -15506.665 0 -15375.707 -1099.9591 59224.894 Loop time of 12.1986 on 1 procs for 1000 steps with 4000 atoms Performance: 7.083 ns/day, 3.388 hours/ns, 81.977 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.936 | 11.936 | 11.936 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047831 | 0.047831 | 0.047831 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18158 | 0.18158 | 0.18158 | 0.0 | 1.49 Other | | 0.0335 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342562 ave 342562 max 342562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342562 Ave neighs/atom = 85.6405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.128403900564, Press = 161.865230041559 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 253.34593 -15506.665 0 -15375.707 -1099.9591 59224.894 6000 255.91707 -15507.31 0 -15375.024 585.79995 59175.593 Loop time of 12.0495 on 1 procs for 1000 steps with 4000 atoms Performance: 7.170 ns/day, 3.347 hours/ns, 82.991 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.783 | 11.783 | 11.783 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035032 | 0.035032 | 0.035032 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18458 | 0.18458 | 0.18458 | 0.0 | 1.53 Other | | 0.04685 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342536 ave 342536 max 342536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342536 Ave neighs/atom = 85.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167310492122, Press = 3.90269050852762 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 255.91707 -15507.31 0 -15375.024 585.79995 59175.593 7000 247.74156 -15505.182 0 -15377.121 2424.0234 59129.925 Loop time of 14.779 on 1 procs for 1000 steps with 4000 atoms Performance: 5.846 ns/day, 4.105 hours/ns, 67.664 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 | 14.467 | 14.467 | 14.467 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060477 | 0.060477 | 0.060477 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.22237 | 0.22237 | 0.22237 | 0.0 | 1.50 Other | | 0.02935 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342581 ave 342581 max 342581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342581 Ave neighs/atom = 85.6453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.091470526289, Press = 15.4876056358768 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 247.74156 -15505.182 0 -15377.121 2424.0234 59129.925 8000 253.73827 -15506.36 0 -15375.199 1134.545 59164.045 Loop time of 16.8558 on 1 procs for 1000 steps with 4000 atoms Performance: 5.126 ns/day, 4.682 hours/ns, 59.327 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.542 | 16.542 | 16.542 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033716 | 0.033716 | 0.033716 | 0.0 | 0.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24614 | 0.24614 | 0.24614 | 0.0 | 1.46 Other | | 0.0342 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342701 ave 342701 max 342701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342701 Ave neighs/atom = 85.6753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.237950918418, Press = 16.0762209665117 9472 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 340.99086 -15461.036 0 -15284.774 -1127.4036 59404.222 9000 330.26293 -15463.404 0 -15292.688 -597.93305 59377.059 Loop time of 18.0362 on 1 procs for 1000 steps with 4000 atoms Performance: 4.790 ns/day, 5.010 hours/ns, 55.444 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.683 | 17.683 | 17.683 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063377 | 0.063377 | 0.063377 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25807 | 0.25807 | 0.25807 | 0.0 | 1.43 Other | | 0.03159 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342567 ave 342567 max 342567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342567 Ave neighs/atom = 85.6418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.319336608336, Press = -9.58241612953713 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 330.26293 -15463.404 0 -15292.688 -597.93305 59377.059 10000 337.35138 -15462.089 0 -15287.708 2476.2122 59297.241 Loop time of 18.5489 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.152 hours/ns, 53.912 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.231 | 18.231 | 18.231 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085567 | 0.085567 | 0.085567 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21258 | 0.21258 | 0.21258 | 0.0 | 1.15 Other | | 0.01933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8130 ave 8130 max 8130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342857 ave 342857 max 342857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342857 Ave neighs/atom = 85.7143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295135697164, Press = -1.53634257761742 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 337.35138 -15462.089 0 -15287.708 2476.2122 59297.241 11000 325.49977 -15465.084 0 -15296.829 2055.5816 59297.682 Loop time of 17.4725 on 1 procs for 1000 steps with 4000 atoms Performance: 4.945 ns/day, 4.853 hours/ns, 57.233 timesteps/s 52.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.128 | 17.128 | 17.128 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082651 | 0.082651 | 0.082651 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.2296 | 0.2296 | 0.2296 | 0.0 | 1.31 Other | | 0.03186 | | | 0.18 Nlocal: 4000 ave 4000 max n Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342399 ave 342399 max 342399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342399 Ave neighs/atom = 85.5998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.719503221718, Press = 2.02864384011809 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 249.62961 -15503.748 0 -15374.712 -539.91523 59219.835 12000 258.4209 -15506.341 0 -15372.76 684.64828 59177.755 Loop time of 16.7288 on 1 procs for 1000 steps with 4000 atoms Performance: 5.165 ns/day, 4.647 hours/ns, 59.777 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.369 | 16.369 | 16.369 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048343 | 0.048343 | 0.048343 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29354 | 0.29354 | 0.29354 | 0.0 | 1.75 Other | | 0.01836 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342469 ave 342469 max 342469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342469 Ave neighs/atom = 85.6172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.00946180616, Press = 3.77856362899548 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 258.4209 -15506.341 0 -15372.76 684.64828 59177.755 13000 252.41121 -15505.713 0 -15375.239 275.97716 59191.175 Loop time of 16.8658 on 1 procs for 1000 steps with 4000 atoms Performance: 5.123 ns/day, 4.685 hours/ns, 59.292 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.544 | 16.544 | 16.544 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033903 | 0.033903 | 0.033903 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21664 | 0.21664 | 0.21664 | 0.0 | 1.28 Other | | 0.07109 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342333 ave 342333 max 342333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342333 Ave neighs/atom = 85.5833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911549024752, Press = 5.23390135899265 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 252.41121 -15505.713 0 -15375.239 275.97716 59191.175 14000 252.17466 -15506.259 0 -15375.907 -2602.8741 59271.214 Loop time of 14.3032 on 1 procs for 1000 steps with 4000 atoms Performance: 6.041 ns/day, 3.973 hours/ns, 69.915 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.96 | 13.96 | 13.96 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050128 | 0.050128 | 0.050128 | 0.0 | 0.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.27441 | 0.27441 | 0.27441 | 0.0 | 1.92 Other | | 0.0186 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342521 ave 342521 max 342521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342521 Ave neighs/atom = 85.6303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066628215725, Press = 2.92122142898318 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 252.17466 -15506.259 0 -15375.907 -2602.8741 59271.214 15000 260.88164 -15505.229 0 -15370.376 -1390.9874 59241.812 Loop time of 12.2692 on 1 procs for 1000 steps with 4000 atoms Performance: 7.042 ns/day, 3.408 hours/ns, 81.505 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 | 11.972 | 11.972 | 11.972 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031369 | 0.031369 | 0.031369 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21131 | 0.21131 | 0.21131 | 0.0 | 1.72 Other | | 0.05449 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342362 ave 342362 max 342362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342362 Ave neighs/atom = 85.5905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169892858633, Press = 0.354110776874932 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 260.88164 -15505.229 0 -15370.376 -1390.9874 59241.812 16000 250.65294 -15506.486 0 -15376.921 -508.08256 59209.632 Loop time of 12.8075 on 1 procs for 1000 steps with 4000 atoms Performance: 6.746 ns/day, 3.558 hours/ns, 78.079 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.52 | 12.52 | 12.52 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06487 | 0.06487 | 0.06487 | 0.0 | 0.51 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20494 | 0.20494 | 0.20494 | 0.0 | 1.60 Other | | 0.01799 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342446 ave 342446 max 342446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342446 Ave neighs/atom = 85.6115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.292019390587, Press = 0.856274409784528 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 250.65294 -15506.486 0 -15376.921 -508.08256 59209.632 17000 254.64685 -15503.059 0 -15371.429 -657.23286 59225.635 Loop time of 10.4393 on 1 procs for 1000 steps with 4000 atoms Performmance: 8.320 ns/day, 2.885 hours/ns, 96.293 timesteps/s 76.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.204 | 10.204 | 10.204 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031194 | 0.031194 | 0.031194 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13164 | 0.13164 | 0.13164 | 0.0 | 1.27 Other | | 0.01785 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342639 ave 342639 max 342639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342639 Ave neighs/atom = 85.6598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000226538058, Press = -1.83973335048982 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 274.52408 -15495.95 0 -15354.045 83.873329 59233.422 18000 275.55803 -15494.503 0 -15352.064 458.26531 59230.505 Loop time of 9.13639 on 1 procs for 1000 steps with 4000 atoms Performance: 9.457 ns/day, 2.538 hours/ns, 109.452 timesteps/s 85.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9066 | 8.9066 | 8.9066 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045461 | 0.045461 | 0.045461 | 0.0 | 0.50 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.16672 | 0.16672 | 0.16672 | 0.0 | 1.82 Other | | 0.01763 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342560 ave 342560 max 342560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342560 Ave neighs/atom = 85.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.012486902218, Press = -0.28761084961417 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 275.55803 -15494.503 0 -15352.064 458.26531 59230.505 19000 271.34112 -15496.921 0 -15356.662 325.68762 59225.094 Loop time of 10.1003 on 1 procs for 1000 steps with 4000 atoms Performance: 8.554 ns/day, 2.806 hours/ns, 99.007 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9092 | 9.9092 | 9.9092 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13946 | 0.13946 | 0.13946 | 0.0 | 1.38 Other | | 0.01862 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342704 ave 342704 max 342704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342704 Ave neighs/atom = 85.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.978038176201, Press = -2.86448929174253 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 271.34112 -15496.921 0 -15356.662 325.68762 59225.094 20000 267.48896 -15494.151 0 -15355.883 -393.7452 59253.146 Loop time of 9.66453 on 1 procs for 1000 steps with 4000 atoms Performance: 8.940 ns/day, 2.685 hours/ns, 103.471 timesteps/s 82.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4555 | 9.4555 | 9.4555 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0311 | 0.0311 | 0.0311 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15988 | 0.15988 | 0.15988 | 0.0 | 1.65 Other | | 0.01801 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342697 ave 342697 max 342697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342697 Ave neighs/atom = 85.6743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899199320978, Press = -2.73155799030483 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 267.48896 -15494.151 0 -15355.883 -393.7452 59253.146 21000 267.32695 -15492.346 0 -15354.162 -1118.71 59280.35 Loop time of 11.4951 on 1 procs for 1000 steps with 4000 atoms Performance: 7.516 ns/day, 3.193 hours/ns, 86.994 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 | 11.24 | 11.24 | 11.24 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032223 | 0.032223 | 0.032223 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20422 | 0.20422 | 0.20422 | 0.0 | 1.78 Other | | 0.01856 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342575 ave 342575 max 342575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342575 Ave neighs/atom = 85.6437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906385771675, Press = 1.52870792660175 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 267.32695 -15492.346 0 -15354.162 -1118.71 59280.35 22000 279.54018 -15499.592 0 -15355.095 -579.36623 59243.579 Loop time of 10.8956 on 1 procs for 1000 steps with 4000 atoms Performance: 7.930 ns/day, 3.027 hours/ns, 91.780 timesteps/s 75.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.664 | 10.664 | 10.664 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044802 | 0.044802 | 0.044802 | 0.0 | 0.41 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 1.40 Other | | 0.03442 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342626 ave 342626 max 342626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342626 Ave neighs/atom = 85.6565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928061067652, Press = 1.01198110626045 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 279.54018 -15499.592 0 -15355.095 -579.36623 59243.579 23000 279.24749 -15497.595 0 -15353.248 -570.58624 59248.75 Loop time of 10.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 8.338 ns/day, 2.878 hours/ns, 96.506 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.174 | 10.174 | 10.174 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030014 | 0.030014 | 0.030014 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14036 | 0.14036 | 0.14036 | 0.0 | 1.35 Other | | 0.01748 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342592 ave 342592 max 342592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342592 Ave neighs/atom = 85.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895580059192, Press = 0.398858458365574 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 279.24749 -15497.595 0 -15353.248 -570.58624 59248.75 24000 271.2301 -15496.847 0 -15356.645 -590.19031 59250.114 Loop time of 11.5142 on 1 procs for 1000 steps with 4000 atoms Performance: 7.504 ns/day, 3.198 hours/ns, 86.849 timesteps/s 75.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.297 | 11.297 | 11.297 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033939 | 0.033939 | 0.033939 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 1.30 Other | | 0.03399 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342485 ave 342485 max 342485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342485 Ave neighs/atom = 85.6213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861982183214, Press = 0.415683121287218 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 271.2301 -15496.847 0 -15356.645 -590.19031 59250.114 25000 278.11908 -15493.805 0 -15350.042 605.78164 59228.947 Loop time of 9.9495 on 1 procs for 1000 steps with 4000 atoms Performance: 8.684 ns/day, 2.764 hours/ns, 100.508 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7272 | 9.7272 | 9.7272 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030299 | 0.030299 | 0.030299 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1581 | 0.1581 | 0.1581 | 0.0 | 1.59 Other | | 0.03388 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342560 ave 342560 max 342560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342560 Ave neighs/atom = 85.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94965972917, Press = -0.131616284612951 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 278.11908 -15493.805 0 -15350.042 605.78164 59228.947 26000 273.47324 -15497.406 0 -15356.044 -720.63957 59252.141 Loop time of 11.2962 on 1 procs for 1000 steps with 4000 atoms Performance: 7.649 ns/day, 3.138 hours/ns, 88.526 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.079 | 11.079 | 11.079 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031845 | 0.031845 | 0.031845 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15509 | 0.15509 | 0.15509 | 0.0 | 1.37 Other | | 0.03047 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342605 ave 342605 max 342605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342605 Ave neighs/atom = 85.6513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.020143094156, Press = -1.21884134631674 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 273.47324 -15497.406 0 -15356.044 -720.63957 59252.141 27000 280.46369 -15495.921 0 -15350.946 328.7045 59230.837 Loop time of 10.0776 on 1 procs for 1000 steps with 4000 atoms Performance: 8.573 ns/day, 2.799 hours/ns, 99.230 timesteps/s 76.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8869 | 9.8869 | 9.8869 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042433 | 0.042433 | 0.042433 | 0.0 | 0.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12926 | 0.12926 | 0.12926 | 0.0 | 1.28 Other | | 0.01901 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342424 ave 342424 max 342424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342424 Ave neighs/atom = 85.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.01778955247, Press = -2.17265091798778 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 280.46369 -15495.921 0 -15350.946 328.7045 59230.837 28000 274.31953 -15496.404 0 -15354.605 -237.49238 59242.447 Loop time of 9.89534 on 1 procs for 1000 steps with 4000 atoms Performance: 8.731 ns/day, 2.749 hours/ns, 101.058 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7021 | 9.7021 | 9.7021 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032616 | 0.032616 | 0.032616 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 1.43 Other | | 0.01868 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342671 ave 342671 max 342671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342671 Ave neighs/atom = 85.6677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.068834517736, Press = -1.25704854857235 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 274.31953 -15496.404 0 -15354.605 -237.49238 59242.447 29000 273.53929 -15495.136 0 -15353.74 -1385.7544 59277.46 Loop time of 10.1471 on 1 procs for 1000 steps with 4000 atoms Performance: 8.515 ns/day, 2.819 hours/ns, 98.551 timesteps/s 79.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9365 | 9.9365 | 9.9365 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047463 | 0.047463 | 0.047463 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14508 | 0.14508 | 0.14508 | 0.0 | 1.43 Other | | 0.01799 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342580 ave 342580 max 342580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342580 Ave neighs/atom = 85.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.085121326865, Press = -1.17431372465229 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 273.53929 -15495.136 0 -15353.74 -1385.7544 59277.46 30000 270.12837 -15495.113 0 -15355.481 -10.191572 59238.777 Loop time of 9.76968 on 1 procs for 1000 steps with 4000 atoms Performance: 8.844 ns/day, 2.714 hours/ns, 102.358 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.596 | 9.596 | 9.596 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032679 | 0.032679 | 0.032679 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11438 | 0.11438 | 0.11438 | 0.0 | 1.17 Other | | 0.02665 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342470 ave 342470 max 342470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342470 Ave neighs/atom = 85.6175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.125815287388, Press = -0.644074878959279 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 270.12837 -15495.113 0 -15355.481 -10.191572 59238.777 31000 276.21926 -15497.996 0 -15355.215 -249.56288 59236.842 Loop time of 11.6126 on 1 procs for 1000 steps with 4000 atoms Performance: 7.440 ns/day, 3.226 hours/ns, 86.114 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.385 | 11.385 | 11.385 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032836 | 0.032836 | 0.032836 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17637 | 0.17637 | 0.17637 | 0.0 | 1.52 Other | | 0.01858 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342487 ave 342487 max 342487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342487 Ave neighs/atom = 85.6218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.161262358744, Press = 0.209769223265661 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 276.21926 -15497.996 0 -15355.215 -249.56288 59236.842 32000 273.49362 -15493.899 0 -15352.527 487.05533 59229.576 Loop time of 12.4124 on 1 procs for 1000 steps with 4000 atoms Performance: 6.961 ns/day, 3.448 hours/ns, 80.565 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.115 | 12.115 | 12.115 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087542 | 0.087542 | 0.087542 | 0.0 | 0.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 1.31 Other | | 0.0471 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342635 ave 342635 max 342635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342635 Ave neighs/atom = 85.6587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.141454741817, Press = -0.359116642207069 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 273.49362 -15493.899 0 -15352.527 487.05533 59229.576 33000 272.00316 -15496.954 0 -15356.352 854.45093 59209.832 Loop time of 9.13961 on 1 procs for 1000 steps with 4000 atoms Performance: 9.453 ns/day, 2.539 hours/ns, 109.414 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9774 | 8.9774 | 8.9774 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030242 | 0.030242 | 0.030242 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1145 | 0.1145 | 0.1145 | 0.0 | 1.25 Other | | 0.01743 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342476 ave 342476 max 342476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342476 Ave neighs/atom = 85.619 Neigh Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.533325697182, Press = 0.41578522631205 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 288.63965 -15484.016 0 -15334.815 -1378.32 59318.997 34000 296.05211 -15485.321 0 -15332.289 1064.0957 59250.438 Loop time of 12.1941 on 1 procs for 1000 steps with 4000 atoms Performance: 7.085 ns/day, 3.387 hours/ns, 82.007 timesteps/s 69.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.965 | 11.965 | 11.965 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049288 | 0.049288 | 0.049288 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16049 | 0.16049 | 0.16049 | 0.0 | 1.32 Other | | 0.019 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8138 ave 8138 max 8138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342683 ave 342683 max 342683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342683 Ave neighs/atom = 85.6707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.558504025465, Press = 0.345917985409368 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 296.05211 -15485.321 0 -15332.289 1064.0957 59250.438 35000 290.97101 -15482.825 0 -15332.419 -998.94397 59315.19 Loop time of 10.7205 on 1 procs for 1000 steps with 4000 atoms Performance: 8.059 ns/day, 2.978 hours/ns, 93.279 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.485 | 10.485 | 10.485 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034613 | 0.034613 | 0.034613 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18139 | 0.18139 | 0.18139 | 0.0 | 1.69 Other | | 0.01925 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342440 ave 342440 max 342440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342440 Ave neighs/atom = 85.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.508396410678, Press = -0.124247126989769 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 290.97101 -15482.825 0 -15332.419 -998.94397 59315.19 36000 287.93056 -15486.307 0 -15337.472 1783.0016 59220.538 Loop time of 9.58215 on 1 procs for 1000 steps with 4000 atoms Performance: 9.017 ns/day, 2.662 hours/ns, 104.361 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4039 | 9.4039 | 9.4039 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033175 | 0.033175 | 0.033175 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1263 | 0.1263 | 0.1263 | 0.0 | 1.32 Other | | 0.01871 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8129 ave 8129 max 8129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342654 ave 342654 max 342654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342654 Ave neighs/atom = 85.6635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.46731602326, Press = 0.428379375579923 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 287.93056 -15486.307 0 -15337.472 1783.0016 59220.538 37000 288.81114 -15483.619 0 -15334.329 -1348.5311 59319.97 Loop time of 9.01577 on 1 procs for 1000 steps with 4000 atoms Performance: 9.583 ns/day, 2.504 hours/ns, 110.917 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8209 | 8.8209 | 8.8209 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035365 | 0.035365 | 0.035365 | 0.0 | 0.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13944 | 0.13944 | 0.13944 | 0.0 | 1.55 Other | | 0.02003 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342774 ave 342774 max 342774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342774 Ave neighs/atom = 85.6935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39134113225, Press = -0.553946251537897 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 288.81114 -15483.619 0 -15334.329 -1348.5311 59319.97 38000 296.13016 -15486.084 0 -15333.011 541.91785 59257.765 Loop time of 9.14374 on 1 procs for 1000 steps with 4000 atoms Performance: 9.449 ns/day, 2.540 hours/ns, 109.364 timesteps/s 85.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9651 | 8.9651 | 8.9651 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030068 | 0.030068 | 0.030068 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13022 | 0.13022 | 0.13022 | 0.0 | 1.42 Other | | 0.01832 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342572 ave 342572 max 342572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342572 Ave neighs/atom = 85.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.357622836246, Press = 1.13612232324557 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 296.13016 -15486.084 0 -15333.011 541.91785 59257.765 39000 290.38893 -15483.137 0 -15333.032 -413.80901 59295.658 Loop time of 9.49514 on 1 procs for 1000 steps with 4000 atoms Performance: 9.099 ns/day, 2.638 hours/ns, 105.317 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.319 | 9.319 | 9.319 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030583 | 0.030583 | 0.030583 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12746 | 0.12746 | 0.12746 | 0.0 | 1.34 Other | | 0.01813 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342660 ave 342660 max 342660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342660 Ave neighs/atom = 85.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.336878231488, Press = -1.0852316860134 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 290.38893 -15483.137 0 -15333.032 -413.80901 59295.658 40000 291.37339 -15489.496 0 -15338.882 -619.39249 59277.847 Loop time of 8.69795 on 1 procs for 1000 steps with 4000 atoms Performance: 9.933 ns/day, 2.416 hours/ns, 114.970 timesteps/s 90.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5289 | 8.5289 | 8.5289 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03088 | 0.03088 | 0.03088 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12022 | 0.12022 | 0.12022 | 0.0 | 1.38 Other | | 0.01789 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342666 ave 342666 max 342666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342666 Ave neighs/atom = 85.6665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.320749351552, Press = 0.471124840442375 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 291.37339 -15489.496 0 -15338.882 -619.39249 59277.847 41000 289.65257 -15486 0 -15336.276 1083.9327 59244.279 Loop time of 9.24115 on 1 procs for 1000 steps with 4000 atoms Performance: 9.349 ns/day, 2.567 hours/ns, 108.212 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0357 | 9.0357 | 9.0357 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036661 | 0.036661 | 0.036661 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 1.63 Other | | 0.01814 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342571 ave 342571 max 342571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342571 Ave neighs/atom = 85.6428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.303792230686, Press = 1.11164927492062 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 289.65257 -15486 0 -15336.276 1083.9327 59244.279 42000 293.55771 -15482.851 0 5 0 -15310.194 -1159.9959 59355.313 Loop time of 8.32902 on 1 procs for 1000 steps with 4000 atoms Performance: 10.373 ns/day, 2.314 hours/ns, 120.062 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1694 | 8.1694 | 8.1694 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029185 | 0.029185 | 0.029185 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.11233 | 0.11233 | 0.11233 | 0.0 | 1.35 Other | | 0.01805 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8135 ave 8135 max 8135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342780 ave 342780 max 342780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342780 Ave neighs/atom = 85.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4119173584, Press = -0.859332086898874 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 318.64491 -15474.905 0 -15310.194 -1159.9959 59355.313 43000 317.63906 -15469.263 0 -15305.071 934.39144 59312.648 Loop time of 8.96701 on 1 procs for 1000 steps with 4000 atoms Performance: 9.635 ns/day, 2.491 hours/ns, 111.520 timesteps/s 94.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7784 | 8.7784 | 8.7784 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032232 | 0.032232 | 0.032232 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12428 | 0.12428 | 0.12428 | 0.0 | 1.39 Other | | 0.03205 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342509 ave 342509 max 342509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342509 Ave neighs/atom = 85.6273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422437894624, Press = -0.878014392132736 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 317.63906 -15469.263 0 -15305.071 934.39144 59312.648 44000 315.84175 -15475.028 0 -15311.766 871.34758 59292.131 Loop time of 8.15219 on 1 procs for 1000 steps with 4000 atoms Performance: 10.598 ns/day, 2.264 hours/ns, 122.666 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9597 | 7.9597 | 7.9597 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029693 | 0.029693 | 0.029693 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14463 | 0.14463 | 0.14463 | 0.0 | 1.77 Other | | 0.01819 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8141 ave 8141 max 8141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342747 ave 342747 max 342747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342747 Ave neighs/atom = 85.6868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437768577733, Press = 0.631088509519671 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 315.84175 -15475.028 0 -15311.766 871.34758 59292.131 45000 313.68104 -15473.165 0 -15311.02 -1934.6998 59380.664 Loop time of 8.46946 on 1 procs for 1000 steps with 4000 atoms Performance: 10.201 ns/day, 2.353 hours/ns, 118.071 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 | 8.2941 | 8.2941 | 8.2941 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031938 | 0.031938 | 0.031938 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12471 | 0.12471 | 0.12471 | 0.0 | 1.47 Other | | 0.01866 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342731 ave 342731 max 342731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342731 Ave neighs/atom = 85.6827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43666577251, Press = 0.138166785009494 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 313.68104 -15473.165 0 -15311.02 -1934.6998 59380.664 46000 309.75792 -15472.721 0 -15312.604 -183.44106 59328.295 Loop time of 8.49772 on 1 procs for 1000 steps with 4000 atoms Performance: 10.167 ns/day, 2.360 hours/ns, 117.679 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 | 8.3225 | 8.3225 | 8.3225 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03148 | 0.03148 | 0.03148 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12477 | 0.12477 | 0.12477 | 0.0 | 1.47 Other | | 0.019 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8136 ave 8136 max 8136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342681 ave 342681 max 342681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342681 Ave neighs/atom = 85.6702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418108114216, Press = -1.3215383669209 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 309.75792 -15472.721 0 -15312.604 -183.44106 59328.295 47000 319.12845 -15474.616 0 -15309.655 605.24704 59303.769 Loop time of 8.45265 on 1 procs for 1000 steps with 4000 atoms Performance: 10.222 ns/day, 2.348 hours/ns, 118.306 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 | 8.2769 | 8.2769 | 8.2769 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031584 | 0.031584 | 0.031584 | 0.0 | 0.37 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.12526 | 0.12526 | 0.12526 | 0.0 | 1.48 Other | | 0.01893 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8145 ave 8145 max 8145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342625 ave 342625 max 342625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342625 Ave neighs/atom = 85.6562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379635926605, Press = 0.115675617534903 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 319.12845 -15474.616 0 -15309.655 605.24704 59303.769 48000 304.62028 -15473.125 0 -15315.664 -665.26827 59340.153 Loop time of 8.40523 on 1 procs for 1000 steps with 4000 atoms Performance: 10.279 ns/day, 2.335 hours/ns, 118.974 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 | 8.2326 | 8.2326 | 8.2326 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031122 | 0.031122 | 0.031122 | 0.0 | 0.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12286 | 0.12286 | 0.12286 | 0.0 | 1.46 Other | | 0.01865 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342687 ave 342687 max 342687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342687 Ave neighs/atom = 85.6718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.348980248069, Press = -0.80522502917394 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 304.62028 -15473.125 0 -15315.664 -665.26827 59340.153 49000 310.98097 -15471.989 0 -15311.239 917.6839 59297.591 Loop time of 8.45219 on 1 procs for 1000 steps with 4000 atoms Performance: 10.222 ns/day, 2.348 hours/ns, 118.312 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 | 8.2781 | 8.2781 | 8.2781 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031343 | 0.031343 | 0.031343 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12444 | 0.12444 | 0.12444 | 0.0 | 1.47 Other | | 0.01833 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342641 ave 342641 max 342641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342641 Ave neighs/atom = 85.6603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.337421569537, Press = -1.32612032669411 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 310.98097 -15471.989 0 -15311.239 917.6839 59297.591 50000 312.6118 -15475.7 0 -15314.108 1774.0615 59264.873 Loop time of 8.45985 on 1 procs for 1000 steps with 4000 atoms Performance: 10.213 ns/day, 2.350 hours/ns, 118.205 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 | 8.2854 | 8.2854 | 8.2854 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03114 | 0.03114 | 0.03114 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12484 | 0.12484 | 0.12484 | 0.0 | 1.48 Other | | 0.01846 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342744 ave 342744 max 342744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342744 Ave neighs/atom = 85.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.333425014707, Press = 0.325577608624514 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 312.6118 -15475.7 0 -15314.108 1774.0615 59264.873 51000 315.78403 -15473.049 0 -15309.816 -973.04679 59351.507 Loop time of 8.54699 on 1 procs for 1000 steps with 4000 atoms Performance: 10.109 ns/day, 2.374 hours/ns, 117.000 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 | 8.3701 | 8.3701 | 8.3701 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031789 | 0.031789 | 0.031789 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12599 | 0.12599 | 0.12599 | 0.0 | 1.47 Other | | 0.01906 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342856 ave 342856 max 342856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342856 Ave neighs/atom = 85.714 Neighbor list builds = 0 Dangerous builds = 0 59324.1309865371 ALL DONE Total wall time: 0:09:06