LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.39012 3.39012 3.39012 Created orthogonal box = (0 0 0) to (33.9012 33.9012 33.9012) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.9759 ghost atom cutoff = 12.9759 binsize = 6.48795, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.833 | 5.833 | 5.833 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -71241.282 0 -71165.535 2075.7976 38962.241 1000 303.73977 -72641.484 0 -72563 -3701.1914 38640.014 Loop time of 16.717 on 1 procs for 1000 steps with 2000 atoms Performance: 5.168 ns/day, 4.644 hours/ns, 59.819 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.176 | 16.176 | 16.176 | 0.0 | 96.76 Neigh | 0.16264 | 0.16264 | 0.16264 | 0.0 | 0.97 Comm | 0.10575 | 0.10575 | 0.10575 | 0.0 | 0.63 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.26008 | 0.26008 | 0.26008 | 0.0 | 1.56 Other | | 0.01294 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9003 ave 9003 max 9003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 661849 ave 661849 max 661849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661849 Ave neighs/atom = 330.925 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 303.73977 -72641.484 0 -72563 -3701.1914 38640.014 2000 299.86873 -72643.655 0 -72566.171 -2713.6523 38635.804 Loop time of 16.2938 on 1 procs for 1000 steps with 2000 atoms Performance: 5.303 ns/day, 4.526 hours/ns, 61.373 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 | 16.047 | 16.047 | 16.047 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084591 | 0.084591 | 0.084591 | 0.0 | 0.52 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.92 Other | | 0.01291 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8999 ave 8999 max 8999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663131 ave 663131 max 663131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663131 Ave neighs/atom = 331.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 299.86873 -72643.655 0 -72566.171 -2713.6523 38635.804 3000 294.39545 -72649.797 0 -72573.728 8802.6421 38615.493 Loop time of 16.1629 on 1 procs for 1000 steps with 2000 atoms Performance: 5.346 ns/day, 4.490 hours/ns, 61.870 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.904 | 15.904 | 15.904 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075935 | 0.075935 | 0.075935 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12623 | 0.12623 | 0.12623 | 0.0 | 0.78 Other | | 0.05701 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9029 ave 9029 max 9029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663379 ave 663379 max 663379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663379 Ave neighs/atom = 331.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 294.39545 -72649.797 0 -72573.728 8802.6421 38615.493 4000 283.69371 -72643.917 0 -72570.614 5361.1913 38623.725 Loop time of 16.2304 on 1 procs for 1000 steps with 2000 atoms Performance: 5.323 ns/day, 4.508 hours/ns, 61.613 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.899 | 15.899 | 15.899 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093087 | 0.093087 | 0.093087 | 0.0 | 0.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20534 | 0.20534 | 0.20534 | 0.0 | 1.27 Other | | 0.03318 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9032 ave 9032 max 9032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664390 ave 664390 max 664390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664390 Ave neighs/atom = 332.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 283.69371 -72643.917 0 -72570.614 5361.1913 38623.725 5000 286.13368 -72648.65 0 -72574.715 -2969.318 38633.948 Loop time of 16.2425 on 1 procs for 1000 steps with 2000 atoms Performance: 5.319 ns/day, 4.512 hours/ns, 61.567 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 | 16.08 | 16.08 | 16.08 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051808 | 0.051808 | 0.051808 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.082322 | 0.082322 | 0.082322 | 0.0 | 0.51 Other | | 0.02861 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9031 ave 9031 max 9031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664168 ave 664168 max 664168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664168 Ave neighs/atom = 332.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 281.178207663473, Press = 68.4838791015763 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 286.13368 -72648.65 0 -72574.715 -2969.318 38633.948 6000 284.32527 -72640.78 0 -72567.313 -14957.057 38657.413 Loop time of 16.3409 on 1 procs for 1000 steps with 2000 atoms Performance: 5.287 ns/day, 4.539 hours/ns, 61.196 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 | 16.115 | 16.115 | 16.115 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036382 | 0.036382 | 0.036382 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15226 | 0.15226 | 0.15226 | 0.0 | 0.93 Other | | 0.03767 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9009 ave 9009 max 9009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663401 ave 663401 max 663401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663401 Ave neighs/atom = 331.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.770776551261, Press = -50.3641338036368 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 284.32527 -72640.78 0 -72567.313 -14957.057 38657.413 7000 282.43634 -72645.955 0 -72572.976 -3826.2698 38638.292 Loop time of 16.1796 on 1 procs for 1000 steps with 2000 atoms Performance: 5.340 ns/day, 4.494 hours/ns, 61.806 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.974 | 15.974 | 15.974 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035828 | 0.035828 | 0.035828 | 0.0 | 0.22 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15663 | 0.15663 | 0.15663 | 0.0 | 0.97 Other | | 0.01297 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9021 ave 9021 max 9021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663437 ave 663437 max 663437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663437 Ave neighs/atom = 331.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.32494896207, Press = 15.3504616766797 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 282.43634 -72645.955 0 -72572.976 -3826.2698 38638.292 8000 293.11398 -72645.034 0 -72569.296 5330.3607 38623.369 Loop time of 15.5748 on 1 procs for 1000 steps with 2000 atoms Performance: 5.547 ns/day, 4.326 hours/ns, 64.206 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.364 | 15.364 | 15.364 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048036 | 0.048036 | 0.048036 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12462 | 0.12462 | 0.12462 | 0.0 | 0.80 Other | | 0.03764 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9021 ave 9021 max 9021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663364 ave 663364 max 663364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663364 Ave neighs/atom = 331.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886937097129, Press = 16.7902330410979 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 293.11398 -72645.034 0 -72569.296 5330.3607 38623.369 9000 292.60155 -72645.516 0 -72569.911 -46.459606 38632.259 Loop time of 13.6351 on 1 procs for 1000 steps with 2000 atoms Performance: 6.337 ns/day, 3.788 hours/ns, 73.340 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 | 13.415 | 13.415 | 13.415 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035482 | 0.035482 | 0.035482 | 0.0 | 0.26 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.15638 | 0.15638 | 0.15638 | 0.0 | 1.15 Other | | 0.0286 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9036 ave 9036 max 9036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663730 ave 663730 max 663730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663730 Ave neighs/atom = 331.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731321175218, Press = 0.084406269082279 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 292.60155 -72645.516 0 -72569.911 -46.459606 38632.259 10000 297.90022 -72648.779 0 -72571.804 -6324.5366 38640.429 Loop time of 9.8773 on 1 procs for 1000 steps with 2000 atoms Performance: 8.747 ns/day, 2.744 hours/ns, 101.242 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 | 9.704 | 9.704 | 9.704 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060077 | 0.060077 | 0.060077 | 0.0 | 0.61 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10063 | 0.10063 | 0.10063 | 0.0 | 1.02 Other | | 0.01261 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013 ave 9013 max 9013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663813 ave 663813 max 663813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663813 Ave neighs/atom = 331.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007257148474, Press = 3.58570977463691 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 297.90022 -72648.779 0 -72571.804 -6324.5366 38640.429 11000 300.91557 -72645.04 0 -72567.286 1331.3708 38631.348 Loop time of 10.0607 on 1 procs for 1000 steps with 2000 atoms Performance: 8.588 ns/day, 2.795 hours/ns, 99.397 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 | 9.8611 | 9.8611 | 9.8611 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070921 | 0.070921 | 0.070921 | 0.0 | 0.70 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1003 | 0.1003 | 0.1003 | 0.0 | 1.00 Other | | 0.02831 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9015 ave 9015 max 9015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663270 ave 663270 max 663270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663270 Ave neighs/atom = 331.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926533202352, Press = 6.9306378904487 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 300.91557 -72645.04 0 -72567.286 1331.3708 38631.348 12000 284.51064 -72646.057 0 -72572.542 9093.2705 38618.247 Loop time of 9.93397 on 1 procs for 1000 steps with 2000 atoms Performance: 8.697 ns/day, 2.759 hours/ns, 100.665 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8331 | 9.8331 | 9.8331 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030113 | 0.030113 | 0.030113 | 0.0 | 0.30 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058727 | 0.058727 | 0.058727 | 0.0 | 0.59 Other | | 0.01199 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9006 ave 9006 max 9006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663318 ave 663318 max 663318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663318 Ave neighs/atom = 331.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.977058998388, Press = 11.7431601516688 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 284.51064 -72646.057 0 -72572.542 9093.2705 38618.247 13000 298.50279 -72644.902 0 -72567.771 5439.1934 38624.505 Loop time of 9.87013 on 1 procs for 1000 steps with 2000 atoms Performance: 8.754 ns/day, 2.742 hours/ns, 101.316 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6777 | 9.6777 | 9.6777 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043588 | 0.043588 | 0.043588 | 0.0 | 0.44 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.1363 | 0.1363 | 0.1363 | 0.0 | 1.38 Other | | 0.01248 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9019 ave 9019 max 9019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663486 ave 663486 max 663486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663486 Ave neighs/atom = 331.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.054009298803, Press = 2.44999196149231 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 298.50279 -72644.902 0 -72567.771 5439.1934 38624.505 14000 287.67759 -72645.164 0 -72570.831 -7877.3413 38645.043 Loop time of 9.61589 on 1 procs for 1000 steps with 2000 atoms Performance: 8.985 ns/day, 2.671 hours/ns, 103.995 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4695 | 9.4695 | 9.4695 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032352 | 0.032352 | 0.032352 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085768 | 0.085768 | 0.085768 | 0.0 | 0.89 Other | | 0.02822 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9032 ave 9032 max 9032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663356 ave 663356 max 663356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663356 Ave neighs/atom = 331.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.97351312728, Press = -0.934327027369214 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 287.67759 -72645.164 0 -72570.831 -7877.3413 38645.043 15000 294.8393 -72646.769 0 -72570.585 -132.84027 38632.191 Loop time of 9.8702 on 1 procs for 1000 steps with 2000 atoms Performance: 8.754 ns/day, 2.742 hours/ns, 101.315 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7105 | 9.7105 | 9.7105 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04485 | 0.04485 | 0.04485 | 0.0 | 0.45 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.086467 | 0.086467 | 0.086467 | 0.0 | 0.88 Other | | 0.02839 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9020 ave 9020 max 9020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663283 ave 663283 max 663283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663283 Ave neighs/atom = 331.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.082828503262, Press = 6.189354512513 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 294.8393 -72646.769 0 -72570.585 -132.84027 38632.191 16000 299.92489 -72645.667 0 -72568.169 -21.654981 38632.975 Loop time of 7.74158 on 1 procs for 1000 steps with 2000 atoms Performance: 11.161 ns/day, 2.150 hours/ns, 129.173 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6393 | 7.6393 | 7.6393 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029963 | 0.029963 | 0.029963 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.060102 | 0.060102 | 0.060102 | 0.0 | 0.78 Other | | 0.01215 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9014 ave 9014 max 9014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663353 ave 663353 max 663353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663353 Ave neighs/atom = 331.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.015590922236, Press = 4.0200075811341 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 299.92489 -72645.667 0 -72568.169 -21.654981 38632.975 17000 282.56599 -72645.399 0 -72572.386 -3571.2777 38638.71 Loop time of 8.72476 on 1 procs for 1000 steps with 2000 atoms Performance: 9.903 ns/day, 2.424 hours/ns, 114.616 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.586 | 8.586 | 8.586 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032763 | 0.032763 | 0.032763 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.081435 | 0.081435 | 0.081435 | 0.0 | 0.93 Other | | 0.02456 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9020 ave 9020 max 9020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663461 ave 663461 max 663461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663461 Ave neighs/atom = 331.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.065917224805, Press = 1.08557446497481 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 282.56599 -72645.399 0 -72572.386 -3571.2777 38638.71 18000 292.5205 -72642.968 0 -72567.384 -7946.026 38645.381 Loop time of 9.97815 on 1 procs for 1000 steps with 2000 atoms Performance: 8.659 ns/day, 2.772 hours/ns, 100.219 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 | 9.7763 | 9.7763 | 9.7763 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034685 | 0.034685 | 0.034685 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15461 | 0.15461 | 0.15461 | 0.0 | 1.55 Other | | 0.01251 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9010 ave 9010 max 9010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663137 ave 663137 max 663137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663137 Ave neighs/atom = 331.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.072034642094, Press = 0.887661170862779 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 292.5205 -72642.968 0 -72567.384 -7946.026 38645.381 19000 289.84425 -72646.584 0 -72571.691 4892.1631 38624.081 Loop time of 6.9442 on 1 procs for 1000 steps with 2000 atoms Performance: 12.442 ns/day, 1.929 hours/ns, 144.005 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8425 | 6.8425 | 6.8425 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029902 | 0.029902 | 0.029902 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.059666 | 0.059666 | 0.059666 | 0.0 | 0.86 Other | | 0.01213 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8998 ave 8998 max 8998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663278 ave 663278 max 663278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663278 Ave neighs/atom = 331.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.048005188936, Press = 8.95287462751583 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 289.84425 -72646.584 0 -72571.691 4892.1631 38624.081 20000 285.56012 -72643.245 0 -72569.459 5815.0462 38624.538 Loop time of 6.7889 on 1 procs for 1000 steps with 2000 atoms Performance: 12.727 ns/day, 1.886 hours/ns, 147.299 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 | 6.6887 | 6.6887 | 6.6887 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029366 | 0.029366 | 0.029366 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.058601 | 0.058601 | 0.058601 | 0.0 | 0.86 Other | | 0.01221 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9014 ave 9014 max 9014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663706 ave 663706 max 663706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663706 Ave neighs/atom = 331.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.104833262226, Press = 3.92573010308571 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 285.56012 -72643.245 0 -72569.459 5815.0462 38624.538 21000 287.41704 -72643.436 0 -72569.17 3366.4715 38627.918 Loop time of 6.76751 on 1 procs for 1000 steps with 2000 atoms Performance: 12.767 ns/day, 1.880 hours/ns, 147.765 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 | 6.6679 | 6.6679 | 6.6679 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029191 | 0.029191 | 0.029191 | 0.0 | 0.43 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058071 | 0.058071 | 0.058071 | 0.0 | 0.86 Other | | 0.01229 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9020 ave 9020 max 9020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663362 ave 663362 max 663362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663362 Ave neighs/atom = 331.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.052478276014, Press = 1.37458005376846 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 287.41704 -72643.436 0 -72569.17 3366.4715 38627.918 22000 278.3495 -72643.723 0 -72571.8 -2576.0887 38636.802 Loop time of 6.79706 on 1 procs for 1000 steps with 2000 atoms Performance: 12.711 ns/day, 1.888 hours/ns, 147.122 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 | 6.6961 | 6.6961 | 6.6961 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029547 | 0.029547 | 0.029547 | 0.0 | 0.43 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.059174 | 0.059174 | 0.059174 | 0.0 | 0.87 Other | | 0.01221 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013 ave 9013 max 9013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663611 ave 663611 max 663611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663611 Ave neighs/atom = 331.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095228702104, Press = 1.63414853601458 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 278.3495 -72643.723 0 -72571.8 -2576.0887 38636.802 23000 303.67318 -72646.02 0 -72567.554 1296.6768 38629.75 Loop time of 6.80283 on 1 procs for 1000 steps with 2000 atoms Performance: 12.701 ns/day, 1.890 hours/ns, 146.998 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 | 6.7024 | 6.7024 | 6.7024 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029374 | 0.029374 | 0.029374 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058732 | 0.058732 | 0.058732 | 0.0 | 0.86 Other | | 0.0123 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9015 ave 9015 max 9015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663455 ave 663455 max 663455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663455 Ave neighs/atom = 331.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.084586914809, Press = 4.57559731827181 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 303.67318 -72646.02 0 -72567.554 1296.6768 38629.75 24000 296.0771 -72648.531 0 -72572.028 2632.3895 38627.383 Loop time of 6.76744 on 1 procs for 1000 steps with 2000 atoms Performance: 12.767 ns/day, 1.880 hours/ns, 147.766 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 | 6.667 | 6.667 | 6.667 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029324 | 0.029324 | 0.029324 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058822 | 0.058822 | 0.058822 | 0.0 | 0.87 Other | | 0.01226 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013 ave 9013 max 9013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663473 ave 663473 max 663473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663473 Ave neighs/atom = 331.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.083695259717, Press = 2.37020986543821 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 296.0771 -72648.531 0 -72572.028 2632.3895 38627.383 25000 291.74082 -72644.008 0 -72568.625 6503.675 38622.966 Loop time of 6.72025 on 1 procs for 1000 steps with 2000 atoms Performance: 12.857 ns/day, 1.867 hours/ns, 148.804 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 | 6.6214 | 6.6214 | 6.6214 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029065 | 0.029065 | 0.029065 | 0.0 | 0.43 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.057563 | 0.057563 | 0.057563 | 0.0 | 0.86 Other | | 0.01225 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9012 ave 9012 max 9012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663649 ave 663649 max 663649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663649 Ave neighs/atom = 331.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.108351610808, Press = 2.93825318565275 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 291.74082 -72644.008 0 -72568.625 6503.675 38622.966 26000 294.74736 -72646.24 0 -72570.08 3434.3714 38626.648 Loop time of 6.78605 on 1 procs for 1000 steps with 2000 atoms Performance: 12.732 ns/day, 1.885 hours/ns, 147.361 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 | 6.6854 | 6.6854 | 6.6854 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029488 | 0.029488 | 0.029488 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058682 | 0.058682 | 0.058682 | 0.0 | 0.86 Other | | 0.01244 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9023 ave 9023 max 9023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663713 ave 663713 max 663713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663713 Ave neighs/atom = 331.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.077565911355, Press = 2.02615485592225 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 294.74736 -72646.24 0 -72570.08 3434.3714 38626.648 27000 285.6746 -72644.976 0 -72571.16 -4567.1483 38639.878 Loop time of 6.78435 on 1 procs for 1000 steps with 2000 atoms Performance: 12.735 ns/day, 1.885 hours/ns, 147.398 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 | 6.6834 | 6.6834 | 6.6834 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029402 | 0.029402 | 0.029402 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.059224 | 0.059224 | 0.059224 | 0.0 | 0.87 Other | | 0.01231 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9008 ave 9008 max 9008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663582 ave 663582 max 663582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663582 Ave neighs/atom = 331.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116902949679, Press = 1.73834486821481 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 285.6746 -72644.976 0 -72571.16 -4567.1483 38639.878 28000 294.63957 -72645.062 0 -72568.93 5869.0126 38622.775 Loop time of 6.83781 on 1 procs for 1000 steps with 2000 atoms Performance: 12.636 ns/day, 1.899 hours/ns, 146.246 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 | 6.7365 | 6.7365 | 6.7365 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029548 | 0.029548 | 0.029548 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.05941 | 0.05941 | 0.05941 | 0.0 | 0.87 Other | | 0.01235 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9004 ave 9004 max 9004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663233 ave 663233 max 663233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663233 Ave neighs/atom = 331.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.078951452928, Press = 3.28463530943861 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 294.63957 -72645.062 0 -72568.93 5869.0126 38622.775 29000 289.56247 -72648.117 0 -72573.297 7532.5669 38618.95 Loop time of 6.804 on 1 procs for 1000 steps with 2000 atoms Performance: 12.698 ns/day, 1.890 hours/ns, 146.972 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 | 6.7029 | 6.7029 | 6.7029 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029628 | 0.029628 | 0.029628 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.05928 | 0.05928 | 0.05928 | 0.0 | 0.87 Other | | 0.01219 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663595 ave 663595 max 663595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663595 Ave neighs/atom = 331.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.98512080032, Press = 1.42908777910853 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 289.56247 -72648.117 0 -72573.297 7532.5669 38618.95 30000 295.21529 -72644.55 0 -72568.269 -2123.986 38636.408 Loop time of 6.77583 on 1 procs for 1000 steps with 2000 atoms Performance: 12.751 ns/day, 1.882 hours/ns, 147.583 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 | 6.6755 | 6.6755 | 6.6755 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029308 | 0.029308 | 0.029308 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.058844 | 0.058844 | 0.058844 | 0.0 | 0.87 Other | | 0.01221 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9017 ave 9017 max 9017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663789 ave 663789 max 663789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663789 Ave neighs/atom = 331.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945029582165, Press = 0.214913625181885 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 295.21529 -72644.55 0 -72568.269 -2123.986 38636.408 31000 298.28372 -72646.389 0 -72569.315 -4998.664 38640.285 Loop time of 6.83164 on 1 procs for 1000 steps with 2000 atoms Performance: 12.647 ns/day, 1.898 hours/ns, 146.378 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 | 6.7302 | 6.7302 | 6.7302 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029796 | 0.029796 | 0.029796 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.05948 | 0.05948 | 0.05948 | 0.0 | 0.87 Other | | 0.01217 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9009 ave 9009 max 9009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663347 ave 663347 max 663347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663347 Ave neighs/atom = 331.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908763931, Press = 0.834084421224381 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 298.28372 -72646.389 0 -72569.315 -4998.664 38640.285 32000 298.99712 -72647.74 0 -72570.482 -3266.7915 38636.828 Loop time of 6.75141 on 1 procs for 1000 steps with 2000 atoms Performance: 12.797 ns/day, 1.875 hours/ns, 148.117 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 | 6.6517 | 6.6517 | 6.6517 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029357 | 0.029357 | 0.029357 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.058239 | 0.058239 | 0.058239 | 0.0 | 0.86 Other | | 0.01205 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9009 ave 9009 max 9009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663418 ave 663418 max 663418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663418 Ave neighs/atom = 331.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.998050191622, Press = 0.86458883583456 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 298.99712 -72647.74 0 -72570.482 -3266.7915 38636.828 33000 298.61658 -72643.035 0 -72565.875 -14197.831 38656.108 Loop time of 6.83968 on 1 procs for 1000 steps with 2000 atoms Performance: 12.632 ns/day, 1.900 hours/ns, 146.206 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 | 6.7387 | 6.7387 | 6.7387 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029667 | 0.029667 | 0.029667 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.058948 | 0.058948 | 0.058948 | 0.0 | 0.86 Other | | 0.01239 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9007 ave 9007 max 9007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663548 ave 663548 max 663548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663548 Ave neighs/atom = 331.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.083607227117, Press = 2.20261500446581 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 298.61658 -72643.035 0 -72565.875 -14197.831 38656.108 34000 295.24865 -72645.97 0 -72569.681 100.56305 38632.017 Loop time of 6.8365 on 1 procs for 1000 steps with 2000 atoms Performance: 12.638 ns/day, 1.899 hours/ns, 146.274 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 | 6.7353 | 6.7353 | 6.7353 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029817 | 0.029817 | 0.029817 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.059092 | 0.059092 | 0.059092 | 0.0 | 0.86 Other | | 0.01226 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9011 ave 9011 max 9011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663052 ave 663052 max 663052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663052 Ave neighs/atom = 331.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122937717936, Press = 3.45445437066082 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 295.24865 -72645.97 0 -72569.681 100.56305 38632.017 35000 287.88363 -72646.488 0 -72572.102 3672.3027 38626.236 Loop time of 6.81086 on 1 procs for 1000 steps with 2000 atoms Performance: 12.686 ns/day, 1.892 hours/ns, 146.824 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 | 6.7101 | 6.7101 | 6.7101 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029508 | 0.029508 | 0.029508 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.058837 | 0.058837 | 0.058837 | 0.0 | 0.86 Other | | 0.01237 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013 ave 9013 max 9013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663536 ave 663536 max 663536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663536 Ave neighs/atom = 331.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114197096279, Press = 1.88086221430924 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 287.88363 -72646.488 0 -72572.102 3672.3027 38626.236 36000 296.22293 -72645.983 0 -72569.442 7224.0359 38621.025 Loop time of 6.79682 on 1 procs for 1000 steps with 2000 atoms Performance: 12.712 ns/day, 1.888 hours/ns, 147.128 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 | 6.6955 | 6.6955 | 6.6955 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029652 | 0.029652 | 0.029652 | 0.0 | 0.44 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.059281 | 0.059281 | 0.059281 | 0.0 | 0.87 Other | | 0.01232 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663462 ave 663462 max 663462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663462 Ave neighs/atom = 331.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066703051286, Press = 1.56705059055935 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 296.22293 -72645.983 0 -72569.442 7224.0359 38621.025 37000 290.29267 -72644.95 0 -72569.941 -1081.6028 38634.53 Loop time of 6.81166 on 1 procs for 1000 steps with 2000 atoms Performance: 12.684 ns/day, 1.892 hours/ns, 146.807 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 | 6.7114 | 6.7114 | 6.7114 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029606 | 0.029606 | 0.029606 | 0.0 | 0.43 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.058545 | 0.058545 | 0.058545 | 0.0 | 0.86 Other | | 0.01206 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9012 ave 9012 max 9012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663815 ave 663815 max 663815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663815 Ave neighs/atom = 331.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976370166884, Press = 0.228525925412789 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 290.29267 -72644.95 0 -72569.941 -1081.6028 38634.53 38000 282.55512 -72644.967 0 -72571.957 -2197.0513 38636.889 Loop time of 6.82185 on 1 procs for 1000 steps with 2000 atoms Performance: 12.665 ns/day, 1.895 hours/ns, 146.588 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 | 6.7207 | 6.7207 | 6.7207 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029608 | 0.029608 | 0.029608 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059198 | 0.059198 | 0.059198 | 0.0 | 0.87 Other | | 0.01238 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9020 ave 9020 max 9020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663467 ave 663467 max 663467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663467 Ave neighs/atom = 331.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.968436189345, Press = 0.8577856392942 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 282.55512 -72644.967 0 -72571.957 -2197.0513 38636.889 39000 288.60964 -72644.097 0 -72569.523 -68.962966 38632.54 Loop time of 6.83136 on 1 procs for 1000 steps with 2000 atoms Performance: 12.648 ns/day, 1.898 hours/ns, 146.384 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 | 6.7312 | 6.7312 | 6.7312 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029419 | 0.029419 | 0.029419 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058541 | 0.058541 | 0.058541 | 0.0 | 0.86 Other | | 0.01215 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9022 ave 9022 max 9022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663496 ave 663496 max 663496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663496 Ave neighs/atom = 331.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.04918680534, Press = 1.44187237709442 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 288.60964 -72644.097 0 -72569.523 -68.962966 38632.54 40000 303.51997 -72645.224 0 -72566.797 1151.5669 38631.091 Loop time of 6.83976 on 1 procs for 1000 steps with 2000 atoms Performance: 12.632 ns/day, 1.900 hours/ns, 146.204 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 | 6.7387 | 6.7387 | 6.7387 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029642 | 0.029642 | 0.029642 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059056 | 0.059056 | 0.059056 | 0.0 | 0.86 Other | | 0.01236 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9007 ave 9007 max 9007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663470 ave 663470 max 663470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663470 Ave neighs/atom = 331.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.078347314056, Press = 0.854723667781711 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 303.51997 -72645.224 0 -72566.797 1151.5669 38631.091 41000 287.82541 -72646.259 0 -72571.888 -9945.7689 38647.76 Loop time of 6.75387 on 1 procs for 1000 steps with 2000 atoms Performance: 12.793 ns/day, 1.876 hours/ns, 148.063 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 | 6.6538 | 6.6538 | 6.6538 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029248 | 0.029248 | 0.029248 | 0.0 | 0.43 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058426 | 0.058426 | 0.058426 | 0.0 | 0.87 Other | | 0.01233 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013 ave 9013 max 9013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663491 ave 663491 max 663491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663491 Ave neighs/atom = 331.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.138591276426, Press = 0.438634411076574 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 287.82541 -72646.259 0 -72571.888 -9945.7689 38647.76 42000 284.68769 -72646.815 0 -72573.254 -3984.3472 38638.304 Loop time of 6.7605 on 1 procs for 1000 steps with 2000 atoms Performance: 12.780 ns/day, 1.878 hours/ns, 147.918 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6603 | 6.6603 | 6.6603 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029467 | 0.029467 | 0.029467 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.058458 | 0.058458 | 0.058458 | 0.0 | 0.86 Other | | 0.01225 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9016 ave 9016 max 9016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663140 ave 663140 max 663140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663140 Ave neighs/atom = 331.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.129683487856, Press = 1.89908781804068 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 284.68769 -72646.815 0 -72573.254 -3984.3472 38638.304 43000 297.43606 -72645.878 0 -72569.023 6527.1442 38622.229 Loop time of 6.81006 on 1 procs for 1000 steps with 2000 atoms Performance: 12.687 ns/day, 1.892 hours/ns, 146.842 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 | 6.7091 | 6.7091 | 6.7091 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02948 | 0.02948 | 0.02948 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059199 | 0.059199 | 0.059199 | 0.0 | 0.87 Other | | 0.0123 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9019 ave 9019 max 9019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663390 ave 663390 max 663390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663390 Ave neighs/atom = 331.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.071316185237, Press = 1.99318432502497 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 297.43606 -72645.878 0 -72569.023 6527.1442 38622.229 44000 282.90864 -72646.081 0 -72572.98 -409.64533 38633.163 Loop time of 6.82798 on 1 procs for 1000 steps with 2000 atoms Performance: 12.654 ns/day, 1.897 hours/ns, 146.456 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 | 6.7268 | 6.7268 | 6.7268 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02966 | 0.02966 | 0.02966 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.059138 | 0.059138 | 0.059138 | 0.0 | 0.87 Other | | 0.01235 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9021 ave 9021 max 9021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663737 ave 663737 max 663737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663737 Ave neighs/atom = 331.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.016294330659, Press = 1.01466823876533 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 282.90864 -72646.081 0 -72572.98 -409.64533 38633.163 45000 288.84234 -72644.82 0 -72570.185 -2121.2823 38635.748 Loop time of 6.76673 on 1 procs for 1000 steps with 2000 atoms Performance: 12.768 ns/day, 1.880 hours/ns, 147.782 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 | 6.6665 | 6.6665 | 6.6665 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02945 | 0.02945 | 0.02945 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058569 | 0.058569 | 0.058569 | 0.0 | 0.87 Other | | 0.0122 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9028 ave 9028 max 9028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663374 ave 663374 max 663374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663374 Ave neighs/atom = 331.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.019911382734, Press = 1.17643610124245 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 288.84234 -72644.82 0 -72570.185 -2121.2823 38635.748 46000 300.31632 -72644.005 0 -72566.406 3452.5393 38628.569 Loop time of 6.51971 on 1 procs for 1000 steps with 2000 atoms Performance: 13.252 ns/day, 1.811 hours/ns, 153.381 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4248 | 6.4248 | 6.4248 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027825 | 0.027825 | 0.027825 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.055284 | 0.055284 | 0.055284 | 0.0 | 0.85 Other | | 0.01175 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9014 ave 9014 max 9014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663448 ave 663448 max 663448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663448 Ave neighs/atom = 331.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.042305707396, Press = 0.693841449302334 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 300.31632 -72644.005 0 -72566.406 3452.5393 38628.569 47000 291.04801 -72645.833 0 -72570.629 383.90309 38631.982 Loop time of 7.5103 on 1 procs for 1000 steps with 2000 atoms Performance: 11.504 ns/day, 2.086 hours/ns, 133.151 timesteps/s 91.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3925 | 7.3925 | 7.3925 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02991 | 0.02991 | 0.02991 | 0.0 | 0.40 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.059966 | 0.059966 | 0.059966 | 0.0 | 0.80 Other | | 0.02793 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9024 ave 9024 max 9024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663553 ave 663553 max 663553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663553 Ave neighs/atom = 331.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.098697458133, Press = 0.319068399819786 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 291.04801 -72645.833 0 -72570.629 383.90309 38631.982 48000 286.45523 -72641.175 0 -72567.158 -3524.6645 38639.703 Loop time of 8.37243 on 1 procs for 1000 steps with 2000 atoms Performance: 10.320 ns/day, 2.326 hours/ns, 119.440 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2257 | 8.2257 | 8.2257 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048495 | 0.048495 | 0.048495 | 0.0 | 0.58 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.086498 | 0.086498 | 0.086498 | 0.0 | 1.03 Other | | 0.01168 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9019 ave 9019 max 9019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663525 ave 663525 max 663525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663525 Ave neighs/atom = 331.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154820308913, Press = 0.696907469564366 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 286.45523 -72641.175 0 -72567.158 -3524.6645 38639.703 49000 298.28787 -72645.019 0 -72567.944 -1925.3352 38635.85 Loop time of 8.71984 on 1 procs for 1000 steps with 2000 atoms Performance: 9.908 ns/day, 2.422 hours/ns, 114.681 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 | 8.6079 | 8.6079 | 8.6079 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032876 | 0.032876 | 0.032876 | 0.0 | 0.38 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.066958 | 0.066958 | 0.066958 | 0.0 | 0.77 Other | | 0.01208 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9022 ave 9022 max 9022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663354 ave 663354 max 663354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663354 Ave neighs/atom = 331.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154086042922, Press = 1.49605550503877 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 298.28787 -72645.019 0 -72567.944 -1925.3352 38635.85 50000 292.15568 -72650.267 0 -72574.776 9080.3412 38616.25 Loop time of 9.18653 on 1 procs for 1000 steps with 2000 atoms Performance: 9.405 ns/day, 2.552 hours/ns, 108.855 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0357 | 9.0357 | 9.0357 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051054 | 0.051054 | 0.051054 | 0.0 | 0.56 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.087514 | 0.087514 | 0.087514 | 0.0 | 0.95 Other | | 0.01226 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013 ave 9013 max 9013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663327 ave 663327 max 663327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663327 Ave neighs/atom = 331.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.120382468332, Press = 1.94122047053264 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 292.15568 -72650.267 0 -72574.776 9080.3412 38616.25 51000 302.54568 -72647.689 0 -72569.514 3867.3488 38625.75 Loop time of 8.89466 on 1 procs for 1000 steps with 2000 atoms Performance: 9.714 ns/day, 2.471 hours/ns, 112.427 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7589 | 8.7589 | 8.7589 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059877 | 0.059877 | 0.059877 | 0.0 | 0.67 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.063996 | 0.063996 | 0.063996 | 0.0 | 0.72 Other | | 0.01183 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9019 ave 9019 max 9019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663712 ave 663712 max 663712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663712 Ave neighs/atom = 331.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.084244987095, Press = 0.825808504626892 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 302.54568 -72647.689 0 -72569.514 3867.3488 38625.75 52000 295.49227 -72644.308 0 -72567.955 1344.7758 38630.843 Loop time of 9.52634 on 1 procs for 1000 steps with 2000 atoms Performance: 9.070 ns/day, 2.646 hours/ns, 104.972 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4086 | 9.4086 | 9.4086 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031626 | 0.031626 | 0.031626 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.073869 | 0.073869 | 0.073869 | 0.0 | 0.78 Other | | 0.01222 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9015 ave 9015 max 9015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663573 ave 663573 max 663573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663573 Ave neighs/atom = 331.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.040256772387, Press = 0.672947981584216 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 295.49227 -72644.308 0 -72567.955 1344.7758 38630.843 53000 285.54696 -72644.335 0 -72570.552 2855.5866 38627.972 Loop time of 8.95225 on 1 procs for 1000 steps with 2000 atoms Performance: 9.651 ns/day, 2.487 hours/ns, 111.704 timesteps/s 76.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8108 | 8.8108 | 8.8108 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041855 | 0.041855 | 0.041855 | 0.0 | 0.47 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.087567 | 0.087567 | 0.087567 | 0.0 | 0.98 Other | | 0.01201 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663538 ave 663538 max 663538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663538 Ave neighs/atom = 331.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.060695790274, Press = 0.552165877021742 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 285.54696 -72644.335 0 -72570.552 2855.5866 38627.972 54000 298.68215 -72643.964 0 -72566.787 -3415.2784 38639.198 Loop time of 9.47074 on 1 procs for 1000 steps with 2000 atoms Performance: 9.123 ns/day, 2.631 hours/ns, 105.588 timesteps/s 76.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3223 | 9.3223 | 9.3223 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060103 | 0.060103 | 0.060103 | 0.0 | 0.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.076201 | 0.076201 | 0.076201 | 0.0 | 0.80 Other | | 0.01215 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9019 ave 9019 max 9019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 663526 ave 663526 max 663526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663526 Ave neighs/atom = 331.763 Neighbor list builds = 0 Dangerous builds = 0 38632.4491451456 ALL DONE Total wall time: 0:08:11