LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -8025.9646 0 -7950.2173 3475.5494 23278.825 1000 267.79991 -7940.0517 0 -7870.8546 396.1514 23388.515 Loop time of 12.3105 on 1 procs for 1000 steps with 2000 atoms Performance: 7.018 ns/day, 3.420 hours/ns, 81.232 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.999 | 11.999 | 11.999 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070496 | 0.070496 | 0.070496 | 0.0 | 0.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21809 | 0.21809 | 0.21809 | 0.0 | 1.77 Other | | 0.02253 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171673 ave 171673 max 171673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171673 Ave neighs/atom = 85.8365 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 267.79991 -7940.0517 0 -7870.8546 396.1514 23388.515 2000 296.60114 -7946.9959 0 -7870.3568 -785.81661 23395.748 Loop time of 14.7216 on 1 procs for 1000 steps with 2000 atoms Performance: 5.869 ns/day, 4.089 hours/ns, 67.927 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.362 | 14.362 | 14.362 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070191 | 0.070191 | 0.070191 | 0.0 | 0.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.23809 | 0.23809 | 0.23809 | 0.0 | 1.62 Other | | 0.05166 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176735 ave 176735 max 176735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176735 Ave neighs/atom = 88.3675 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 296.60114 -7946.9959 0 -7870.3568 -785.81661 23395.748 3000 279.3572 -7943.7099 0 -7871.5265 2109.8712 23357.67 Loop time of 12.202 on 1 procs for 1000 steps with 2000 atoms Performance: 7.081 ns/day, 3.389 hours/ns, 81.954 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.075 | 12.075 | 12.075 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031736 | 0.031736 | 0.031736 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086528 | 0.086528 | 0.086528 | 0.0 | 0.71 Other | | 0.009028 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175964 ave 175964 max 175964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175964 Ave neighs/atom = 87.982 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 279.3572 -7943.7099 0 -7871.5265 2109.8712 23357.67 4000 295.73421 -7946.1271 0 -7869.712 2547.9397 23356.819 Loop time of 11.9033 on 1 procs for 1000 steps with 2000 atoms Performance: 7.258 ns/day, 3.306 hours/ns, 84.010 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.683 | 11.683 | 11.683 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034386 | 0.034386 | 0.034386 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17737 | 0.17737 | 0.17737 | 0.0 | 1.49 Other | | 0.008864 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176396 ave 176396 max 176396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176396 Ave neighs/atom = 88.198 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 295.73421 -7946.1271 0 -7869.712 2547.9397 23356.819 5000 294.57417 -7948.0676 0 -7871.9523 888.15268 23382.704 Loop time of 11.9604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.224 ns/day, 3.322 hours/ns, 83.610 timesteps/s 37.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.645 | 11.645 | 11.645 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08679 | 0.08679 | 0.08679 | 0.0 | 0.73 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.17504 | 0.17504 | 0.17504 | 0.0 | 1.46 Other | | 0.05355 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176405 ave 176405 max 176405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176405 Ave neighs/atom = 88.2025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.165516910301, Press = -106.605141735079 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 294.57417 -7948.0676 0 -7871.9523 888.15268 23382.704 6000 284.22801 -7942.7851 0 -7869.3431 1077.4638 23375.691 Loop time of 11.0946 on 1 procs for 1000 steps with 2000 atoms Performance: 7.788 ns/day, 3.082 hours/ns, 90.134 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055969 | 0.055969 | 0.055969 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16288 | 0.16288 | 0.16288 | 0.0 | 1.47 Other | | 0.02299 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175899 ave 175899 max 175899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175899 Ave neighs/atom = 87.9495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.629275879121, Press = -33.0165445104421 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 284.22801 -7942.7851 0 -7869.3431 1077.4638 23375.691 7000 294.81811 -7947.8443 0 -7871.666 1659.9048 23373.845 Loop time of 10.6669 on 1 procs for 1000 steps with 2000 atoms Performance: 8.100 ns/day, 2.963 hours/ns, 93.748 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.357 | 10.357 | 10.357 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 0.18 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.26866 | 0.26866 | 0.26866 | 0.0 | 2.52 Other | | 0.02104 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176541 ave 176541 max 176541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176541 Ave neighs/atom = 88.2705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91059313851, Press = -34.2248087884354 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 294.81811 -7947.8443 0 -7871.666 1659.9048 23373.845 8000 290.38305 -7945.4084 0 -7870.3761 698.30778 23379.587 Loop time of 10.1117 on 1 procs for 1000 steps with 2000 atoms Performance: 8.545 ns/day, 2.809 hours/ns, 98.895 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8014 | 9.8014 | 9.8014 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043127 | 0.043127 | 0.043127 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.25762 | 0.25762 | 0.25762 | 0.0 | 2.55 Other | | 0.009527 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175899 ave 175899 max 175899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175899 Ave neighs/atom = 87.9495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.974538916486, Press = -39.5445341157 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 271.09261 -7950.8204 0 -7880.7726 57.412248 23375.216 9000 280.56765 -7954.6607 0 -7882.1645 801.31362 23374.347 Loop time of 10.3088 on 1 procs for 1000 steps with 2000 atoms Performance: 8.381 ns/day, 2.864 hours/ns, 97.004 timesteps/s 45.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.182 | 10.182 | 10.182 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020037 | 0.020037 | 0.020037 | 0.0 | 0.19 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.097167 | 0.097167 | 0.097167 | 0.0 | 0.94 Other | | 0.009421 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175887 ave 175887 max 175887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175887 Ave neighs/atom = 87.9435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.026929166565, Press = 12.7497667410065 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 280.56765 -7954.6607 0 -7882.1645 801.31362 23374.347 10000 289.54992 -7951.1925 0 -7876.3754 -1314.2216 23407.981 Loop time of 10.0398 on 1 procs for 1000 steps with 2000 atoms Performance: 8.606 ns/day, 2.789 hours/ns, 99.603 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7883 | 9.7883 | 9.7883 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051239 | 0.051239 | 0.051239 | 0.0 | 0.51 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.17841 | 0.17841 | 0.17841 | 0.0 | 1.78 Other | | 0.02187 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175565 ave 175565 max 175565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175565 Ave neighs/atom = 87.7825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492099894131, Press = 4.76501698775617 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 289.54992 -7951.1925 0 -7876.3754 -1314.2216 23407.981 11000 270.16968 -7952.9087 0 -7883.0993 -877.47497 23391.667 Loop time of 9.58771 on 1 procs for 1000 steps with 2000 atoms Performance: 9.012 ns/day, 2.663 hours/ns, 104.300 timesteps/s 45.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3691 | 9.3691 | 9.3691 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031614 | 0.031614 | 0.031614 | 0.0 | 0.33 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.17793 | 0.17793 | 0.17793 | 0.0 | 1.86 Other | | 0.009029 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175617 ave 175617 max 175617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175617 Ave neighs/atom = 87.8085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.616309565936, Press = -7.98972156885021 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 270.16968 -7952.9087 0 -7883.0993 -877.47497 23391.667 12000 277.83732 -7952.2808 0 -7880.4901 1548.3277 23355.652 Loop time of 10.2248 on 1 procs for 1000 steps with 2000 atoms Performance: 8.450 ns/day, 2.840 hours/ns, 97.801 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9569 | 9.9569 | 9.9569 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063057 | 0.063057 | 0.063057 | 0.0 | 0.62 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 1.58 Other | | 0.0431 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175675 ave 175675 max 175675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175675 Ave neighs/atom = 87.8375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.475758563017, Press = -1.17070149815269 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 277.83732 -7952.2808 0 -7880.4901 1548.3277 23355.652 13000 269.6249 -7952.3695 0 -7882.7008 552.13009 23367.438 Loop time of 10.447 on 1 procs for 1000 steps with 2000 atoms Performance: 8.270 ns/day, 2.902 hours/ns, 95.722 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076638 | 0.076638 | 0.076638 | 0.0 | 0.73 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.072035 | 0.072035 | 0.072035 | 0.0 | 0.69 Other | | 0.009414 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176068 ave 176068 max 176068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176068 Ave neighs/atom = 88.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.539261964489, Press = 6.49137066030629 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 269.6249 -7952.3695 0 -7882.7008 552.13009 23367.438 14000 274.89776 -7951.3324 0 -7880.3013 -667.09021 23389.393 Loop time of 11.8379 on 1 procs for 1000 steps with 2000 atoms Performance: 7.299 ns/day, 3.288 hours/ns, 84.474 timesteps/s 39.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.633 | 11.633 | 11.633 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02258 | 0.02258 | 0.02258 | 0.0 | 0.19 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14067 | 0.14067 | 0.14067 | 0.0 | 1.19 Other | | 0.0419 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175862 ave 175862 max 175862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175862 Ave neighs/atom = 87.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.647899249406, Press = -1.69704610281038 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 274.89776 -7951.3324 0 -7880.3013 -667.09021 23389.393 15000 275.45032 -7955.271 0 -7884.0971 2634.6666 23341.09 Loop time of 10.4473 on 1 procs for 1000 steps with 2000 atoms Performance: 8.270 ns/day, 2.902 hours/ns, 95.718 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.273 | 10.273 | 10.273 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031793 | 0.031793 | 0.031793 | 0.0 | 0.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12935 | 0.12935 | 0.12935 | 0.0 | 1.24 Other | | 0.01284 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176050 ave 176050 max 176050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176050 Ave neighs/atom = 88.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.53482915973, Press = -0.641457113837973 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 275.45032 -7955.271 0 -7884.0971 2634.6666 23341.09 16000 268.93005 -7951.5509 0 -7882.0618 4114.9679 23326.093 Loop time of 10.3483 on 1 procs for 1000 steps with 2000 atoms Performance: 8.349 ns/day, 2.875 hours/ns, 96.635 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.035 | 10.035 | 10.035 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070453 | 0.070453 | 0.070453 | 0.0 | 0.68 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.20993 | 0.20993 | 0.20993 | 0.0 | 2.03 Other | | 0.03327 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175834 ave 175834 max 175834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175834 Ave neighs/atom = 87.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484380575219, Press = 11.1912192114746 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 268.93005 -7951.5509 0 -7882.0618 4114.9679 23326.093 17000 275.22187 -7951.6839 0 -7880.569 -1450.5923 23400.331 Loop time of 8.52958 on 1 procs for 1000 steps with 2000 atoms Pe atoms Performance: 8.547 ns/day, 2.808 hours/ns, 98.929 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8666 | 9.8666 | 9.8666 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048141 | 0.048141 | 0.048141 | 0.0 | 0.48 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 1.50 Other | | 0.04184 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175740 ave 175740 max 175740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175740 Ave neighs/atom = 87.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.178203446449, Press = -0.810934767976678 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 248.61253 -7956.9842 0 -7892.7449 -1526.3437 23387.735 18000 259.9061 -7957.3614 0 -7890.204 1108.1381 23358.203 Loop time of 9.24157 on 1 procs for 1000 steps with 2000 atoms Performance: 9.349 ns/day, 2.567 hours/ns, 108.207 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0627 | 9.0627 | 9.0627 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033362 | 0.033362 | 0.033362 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12357 | 0.12357 | 0.12357 | 0.0 | 1.34 Other | | 0.0219 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175475 ave 175475 max 175475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175475 Ave neighs/atom = 87.7375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.163286936784, Press = -4.54823373902695 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 259.9061 -7957.3614 0 -7890.204 1108.1381 23358.203 19000 258.64725 -7959.3585 0 -7892.5264 1590.1948 23350.043 Loop time of 7.29077 on 1 procs for 1000 steps with 2000 atoms Performance: 11.851 ns/day, 2.025 hours/ns, 137.160 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1534 | 7.1534 | 7.1534 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034818 | 0.034818 | 0.034818 | 0.0 | 0.48 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093194 | 0.093194 | 0.093194 | 0.0 | 1.28 Other | | 0.00937 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175626 ave 175626 max 175626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175626 Ave neighs/atom = 87.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.279843701134, Press = 3.4582145478471 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 258.64725 -7959.3585 0 -7892.5264 1590.1948 23350.043 20000 254.68947 -7955.9833 0 -7890.1738 -3996.3773 23428.883 Loop time of 7.97241 on 1 procs for 1000 steps with 2000 atoms Performance: 10.837 ns/day, 2.215 hours/ns, 125.433 timesteps/s 56.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7766 | 7.7766 | 7.7766 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070274 | 0.070274 | 0.070274 | 0.0 | 0.88 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11625 | 0.11625 | 0.11625 | 0.0 | 1.46 Other | | 0.009232 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175628 ave 175628 max 175628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175628 Ave neighs/atom = 87.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.318041690925, Press = -8.54467893988803 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 254.68947 -7955.9833 0 -7890.1738 -3996.3773 23428.883 21000 248.19984 -7957.7023 0 -7893.5697 1877.1665 23343.959 Loop time of 8.53444 on 1 procs for 1000 steps with 2000 atoms Performance: 10.124 ns/day, 2.371 hours/ns, 117.172 timesteps/s 53.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.333 | 8.333 | 8.333 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031468 | 0.031468 | 0.031468 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 1.74 Other | | 0.0215 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175308 ave 175308 max 175308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175308 Ave neighs/atom = 87.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.496750435862, Press = -0.479220530649302 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 248.19984 -7957.7023 0 -7893.5697 1877.1665 23343.959 22000 252.55173 -7956.8414 0 -7891.5843 -1981.4709 23397.545 Loop time of 6.97943 on 1 procs for 1000 steps with 2000 atoms Performance: 12.379 ns/day, 1.939 hours/ns, 143.278 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 | 6.8426 | 6.8426 | 6.8426 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031121 | 0.031121 | 0.031121 | 0.0 | 0.45 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.096372 | 0.096372 | 0.096372 | 0.0 | 1.38 Other | | 0.00932 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 175953 ave 175953 max 175953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175953 Ave neighs/atom = 87.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.578921876987, Press = 2.51031889109457 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 272.06506 -7952.1152 0 -7881.816 1598.0779 23362.133 23000 277.59458 -7951.2199 0 -7879.4919 687.46449 23374.302 Loop time of 9.03408 on 1 procs for 1000 steps with 2000 atoms Performance: 9.564 ns/day, 2.509 hours/ns, 110.692 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8582 | 8.8582 | 8.8582 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034208 | 0.034208 | 0.034208 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11643 | 0.11643 | 0.11643 | 0.0 | 1.29 Other | | 0.02522 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175778 ave 175778 max 175778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175778 Ave neighs/atom = 87.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.676528156649, Press = 5.59743084824291 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 277.59458 -7951.2199 0 -7879.4919 687.46449 23374.302 24000 280.27897 -7952.7461 0 -7880.3246 -1094.4304 23400.392 Loop time of 7.37317 on 1 procs for 1000 steps with 2000 atoms Performance: 11.718 ns/day, 2.048 hours/ns, 135.627 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 | 7.2489 | 7.2489 | 7.2489 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021094 | 0.021094 | 0.021094 | 0.0 | 0.29 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.093386 | 0.093386 | 0.093386 | 0.0 | 1.27 Other | | 0.00977 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175881 ave 175881 max 175881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175881 Ave neighs/atom = 87.9405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.670873957712, Press = 4.5171736758651 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 280.27897 -7952.7461 0 -7880.3246 -1094.4304 23400.392 25000 274.28568 -7950.2314 0 -7879.3584 -229.49014 23389.655 Loop time of 10.0682 on 1 procs for 1000 steps with 2000 atoms Performance: 8.581 ns/day, 2.797 hours/ns, 99.322 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9058 | 9.9058 | 9.9058 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031428 | 0.031428 | 0.031428 | 0.0 | 0.31 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.10827 | 0.10827 | 0.10827 | 0.0 | 1.08 Other | | 0.02268 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175665 ave 175665 max 175665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175665 Ave neighs/atom = 87.8325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.728791094516, Press = 2.02066786331692 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 274.28568 -7950.2314 0 -7879.3584 -229.49014 23389.655 26000 257.88818 -7952.9653 0 -7886.3293 654.32121 23367.004 Loop time of 10.6317 on 1 procs for 1000 steps with 2000 atoms Performance: 8.127 ns/day, 2.953 hours/ns, 94.058 timesteps/s 41.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11441 | 0.11441 | 0.11441 | 0.0 | 1.08 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.17996 | 0.17996 | 0.17996 | 0.0 | 1.69 Other | | 0.01757 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175778 ave 175778 max 175778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175778 Ave neighs/atom = 87.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.61505561434, Press = 1.70649071966573 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 257.88818 -7952.9653 0 -7886.3293 654.32121 23367.004 27000 271.75535 -7951.3375 0 -7881.1183 1489.5445 23365.504 Loop time of 9.0506 on 1 procs for 1000 steps with 2000 atoms Performance: 9.546 ns/day, 2.514 hours/ns, 110.490 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9096 | 8.9096 | 8.9096 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018921 | 0.018921 | 0.018921 | 0.0 | 0.21 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11293 | 0.11293 | 0.11293 | 0.0 | 1.25 Other | | 0.009139 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175904 ave 175904 max 175904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175904 Ave neighs/atom = 87.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.531611162681, Press = 2.58711293881212 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 271.75535 -7951.3375 0 -7881.1183 1489.5445 23365.504 28000 283.72961 -7954.1493 0 -7880.8361 -859.03216 23396.23 Loop time of 10.3452 on 1 procs for 1000 steps with 2000 atoms Performance: 8.352 ns/day, 2.874 hours/ns, 96.663 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.112 | 10.112 | 10.112 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020742 | 0.020742 | 0.020742 | 0.0 | 0.20 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.19162 | 0.19162 | 0.19162 | 0.0 | 1.85 Other | | 0.02104 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175888 ave 175888 max 175888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175888 Ave neighs/atom = 87.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.471333789734, Press = 4.93338321782716 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 283.72961 -7954.1493 0 -7880.8361 -859.03216 23396.23 29000 263.93692 -7953.9828 0 -7885.7838 -1496.9739 23397.74 Loop time of 8.61124 on 1 procs for 1000 steps with 2000 atoms Performance: 10.033 ns/day, 2.392 hours/ns, 116.127 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4022 | 8.4022 | 8.4022 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043238 | 0.043238 | 0.043238 | 0.0 | 0.50 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 1.74 Other | | 0.01576 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175556 ave 175556 max 175556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175556 Ave neighs/atom = 87.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386649768481, Press = 1.16957399388557 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 263.93692 -7953.9828 0 -7885.7838 -1496.9739 23397.74 30000 280.69048 -7951.382 0 -7878.8541 51.322817 23382.34 Loop time of 10.1521 on 1 procs for 1000 steps with 2000 atoms Performance: 8.511 ns/day, 2.820 hours/ns, 98.502 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9507 | 9.9507 | 9.9507 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043961 | 0.043961 | 0.043961 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13759 | 0.13759 | 0.13759 | 0.0 | 1.36 Other | | 0.01979 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175629 ave 175629 max 175629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175629 Ave neighs/atom = 87.8145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.331080071249, Press = 0.776321228243587 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 280.69048 -7951.382 0 -7878.8541 51.322817 23382.34 31000 268.01982 -7952.0673 0 -7882.8134 678.3161 23370.005 Loop time of 9.29845 on 1 procs for 1000 steps with 2000 atoms Performance: 9.292 ns/day, 2.583 hours/ns, 107.545 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 | 9.1397 | 9.1397 | 9.1397 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035435 | 0.035435 | 0.035435 | 0.0 | 0.38 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.10164 | 0.10164 | 0.10164 | 0.0 | 1.09 Other | | 0.02166 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175760 ave 175760 max 175760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175760 Ave neighs/atom = 87.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387139745169, Press = 2.63388087336991 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 268.01982 -7952.0673 0 -7882.8134 678.3161 23370.005 32000 279.06965 -7951.5348 0 -7879.4257 -526.92603 23390.077 Loop time of 9.21823 on 1 procs for 1000 steps with 2000 atoms Performance: 9.373 ns/day, 2.561 hours/ns, 108.481 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0182 | 9.0182 | 9.0182 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036167 | 0.036167 | 0.036167 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13783 | 0.13783 | 0.13783 | 0.0 | 1.50 Other | | 0.02597 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175850 ave 175850 max 175850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175850 Ave neighs/atom = 87.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422049596648, Press = 1.54011105735995 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 279.06965 -7951.5348 0 -7879.4257 -526.92603 23390.077 33000 279.86273 -7954.2237 0 -7881.9096 -209.43591 23382.568 Loop time of 8.5676 on 1 procs for 1000 steps with 2000 atoms Performance: 10.085 ns/day, 2.380 hours/ns, 116.719 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4607 | 8.4607 | 8.4607 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03508 | 0.03508 | 0.03508 | 0.0 | 0.41 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.062459 | 0.062459 | 0.062459 | 0.0 | 0.73 Other | | 0.009385 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175856 ave 175856 max 175856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175856 Ave neighs/atom = 87.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747171774528, Press = 1.24766655143039 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 319.21539 -7940.8747 0 -7858.3923 2395.2966 23376.581 34000 319.34468 -7943.5751 0 -7861.0593 -495.17064 23409.395 Loop time of 8.20066 on 1 procs for 1000 steps with 2000 atoms Performance: 10.536 ns/day, 2.278 hours/ns, 121.941 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.065 | 8.065 | 8.065 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092759 | 0.092759 | 0.092759 | 0.0 | 1.13 Other | | 0.02435 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176280 ave 176280 max 176280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176280 Ave neighs/atom = 88.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778153059013, Press = 0.480604480709657 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 319.34468 -7943.5751 0 -7861.0593 -495.17064 23409.395 35000 314.36096 -7940.27 0 -7859.0419 -3048.1669 23452.83 Loop time of 8.87256 on 1 procs for 1000 steps with 2000 atoms Performance: 9.738 ns/day, 2.465 hours/ns, 112.707 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7271 | 8.7271 | 8.7271 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 0.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11627 | 0.11627 | 0.11627 | 0.0 | 1.31 Other | | 0.009615 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176054 ave 176054 max 176054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176054 Ave neighs/atom = 88.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683444969492, Press = 2.39889136576562 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 314.36096 -7940.27 0 -7859.0419 -3048.1669 23452.83 36000 307.98941 -7942.077 0 -7862.4953 2609.7947 23367.359 Loop time of 8.42763 on 1 procs for 1000 steps with 2000 atoms Performance: 10.252 ns/day, 2.341 hours/ns, 118.657 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2046 | 8.2046 | 8.2046 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019131 | 0.019131 | 0.019131 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17868 | 0.17868 | 0.17868 | 0.0 | 2.12 Other | | 0.02522 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175774 ave 175774 max 175774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175774 Ave neighs/atom = 87.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.664941456006, Press = 5.58237335767208 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 307.98941 -7942.077 0 -7862.4953 2609.7947 23367.359 37000 314.33831 -7940.3819 0 -7859.1597 2865.3861 23369.636 Loop time of 6.0373 on 1 procs for 1000 steps with 2000 atoms Performance: 14.311 ns/day, 1.677 hours/ns, 165.637 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 | 5.8768 | 5.8768 | 5.8768 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038043 | 0.038043 | 0.038043 | 0.0 | 0.63 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.093607 | 0.093607 | 0.093607 | 0.0 | 1.55 Other | | 0.02885 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176461 ave 176461 max 176461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176461 Ave neighs/atom = 88.2305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.743836348553, Press = 1.20070384925823 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 314.33831 -7940.3819 0 -7859.1597 2865.3861 23369.636 38000 309.94923 -7937.9766 0 -7857.8885 -975.75318 23425.878 Loop time of 5.57227 on 1 procs for 1000 steps with 2000 atoms Performance: 15.505 ns/day, 1.548 hours/ns, 179.460 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4389 | 5.4389 | 5.4389 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044677 | 0.044677 | 0.044677 | 0.0 | 0.80 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.079643 | 0.079643 | 0.079643 | 0.0 | 1.43 Other | | 0.009017 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176413 ave 176413 max 176413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176413 Ave neighs/atom = 88.2065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.765602659665, Press = -0.47867083473913 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 309.94923 -7937.9766 0 -7857.8885 -975.75318 23425.878 39000 310.48329 -7940.4261 0 -7860.2 -1007.8637 23421.284 Loop time of 6.0752 on 1 procs for 1000 steps with 2000 atoms Performance: 14.222 ns/day, 1.688 hours/ns, 164.604 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9559 | 5.9559 | 5.9559 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019537 | 0.019537 | 0.019537 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09036 | 0.09036 | 0.09036 | 0.0 | 1.49 Other | | 0.009412 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176143 ave 176143 max 176143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176143 Ave neighs/atom = 88.0715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856978611533, Press = 1.39200259389425 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 310.48329 -7940.4261 0 -7860.2 -1007.8637 23421.284 40000 321.64227 -7939.7639 0 -7856.6544 -417.46682 23417.465 Loop time of 5.67763 on 1 procs for 1000 steps with 2000 atoms Performance: 15.218 ns/day, 1.577 hours/ns, 176.130 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5777 | 5.5777 | 5.5777 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.07275 | 0.07275 | 0.07275 | 0.0 | 1.28 Other | | 0.009086 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176116 ave 176116 max 176116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176116 Ave neighs/atom = 88.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864615896063, Press = 2.62586820660386 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 321.64227 -7939.7639 0 -7856.6544 -417.46682 23417.465 41000 307.05039 -7939.5065 0 -7860.1675 2102.8772 23373.436 Loop time of 4.3426 on 1 procs for 1000 steps with 2000 atoms Performance: 19.896 ns/day, 1.206 hours/ns, 230.277 timesteps/s 95.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2596 | 4.2596 | 4.2596 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017593 | 0.017593 | 0.017593 | 0.0 | 0.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.056601 | 0.056601 | 0.056601 | 0.0 | 1.30 Other | | 0.008783 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176163 ave 176163 max 176163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176163 Ave neighs/atom = 88.0815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868553987459, Press = 2.14512088994742 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 307.05039 -7939.5065 0 -7860.1675 2102.8772 23373.436 42000 317.11407 -7938.8587 0 -7856.9193 890.68805 23399.24 Loop time of 3.88623 on 1 procs for 1000 steps with 2000 atoms Performance: 22.232 ns/day, 1.080 hours/ns, 257.319 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 | 3.8113 | 3.8113 | 3.8113 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.050374 | 0.050374 | 0.050374 | 0.0 | 1.30 Other | | 0.008471 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176522 ave 176522 max 176522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176522 Ave neighs/atom = 88.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871155439329, Press = -1.64586339110918 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 317.11407 -7938.8587 0 -7856.9193 890.68805 23399.24 43000 308.25302 -7942.1857 0 -7862.5359 -3212.1597 23448.626 Loop time of 3.84182 on 1 procs for 1000 steps with 2000 atoms Performance: 22.489 ns/day, 1.067 hours/ns, 260.293 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 | 3.7679 | 3.7679 | 3.7679 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.04982 | 0.04982 | 0.04982 | 0.0 | 1.30 Other | | 0.00831 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176240 ave 176240 max 176240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176240 Ave neighs/atom = 88.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88310970543, Press = 1.56380508383002 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 308.25302 -7942.1857 0 -7862.5359 -3212.1597 23448.626 44000 323.52687 -7939.1725 0 -7855.5761 -139.15297 23415.953 Loop time of 3.76204 on 1 procs for 1000 steps with 2000 atoms Performance: 22.966 ns/day, 1.045 hours/ns, 265.813 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6902 | 3.6902 | 3.6902 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.048339 | 0.048339 | 0.048339 | 0.0 | 1.28 Other | | 0.008192 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176027 ave 176027 max 176027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176027 Ave neighs/atom = 88.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910450386372, Press = 3.30626635960923 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 323.52687 -7939.1725 0 -7855.5761 -139.15297 23415.953 45000 315.99094 -7942.5097 0 -7860.8604 2686.5143 23366.126 Loop time of 3.76836 on 1 procs for 1000 steps with 2000 atoms Performance: 22.928 ns/day, 1.047 hours/ns, 265.367 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 | 3.696 | 3.696 | 3.696 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 0.41 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.048651 | 0.048651 | 0.048651 | 0.0 | 1.29 Other | | 0.008361 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176055 ave 176055 max 176055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176055 Ave neighs/atom = 88.0275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.978058463181, Press = 2.47368605742178 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 315.99094 -7942.5097 0 -7860.8604 2686.5143 23366.126 46000 319.99638 -7938.4599 0 -7855.7757 -122.03781 23410.902 Loop time of 3.7717 on 1 procs for 1000 steps with 2000 atoms Performance: 22.907 ns/day, 1.048 hours/ns, 265.133 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 | 3.6998 | 3.6998 | 3.6998 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 0.41 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.04846 | 0.04846 | 0.04846 | 0.0 | 1.28 Other | | 0.008032 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176429 ave 176429 max 176429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176429 Ave neighs/atom = 88.2145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.043333234908, Press = 0.311970856711207 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 319.99638 -7938.4599 0 -7855.7757 -122.03781 23410.902 47000 317.10515 -7940.4483 0 -7858.5112 -2664.4674 23446.596 Loop time of 3.70882 on 1 procs for 1000 steps with 2000 atoms Performance: 23.296 ns/day, 1.030 hours/ns, 269.627 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 | 3.64 | 3.64 | 3.64 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 0.40 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046745 | 0.046745 | 0.046745 | 0.0 | 1.26 Other | | 0.007226 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176108 ave 176108 max 176108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176108 Ave neighs/atom = 88.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.038359041613, Press = 1.6117324955547 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 317.10515 -7940.4483 0 -7858.5112 -2664.4674 23446.596 48000 308.92468 -7943.0286 0 -7863.2052 -147.26002 23408.298 Loop time of 3.7262 on 1 procs for 1000 steps with 2000 atoms Performance: 23.187 ns/day, 1.035 hours/ns, 268.370 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 | 3.6566 | 3.6566 | 3.6566 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014912 | 0.014912 | 0.014912 | 0.0 | 0.40 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046984 | 0.046984 | 0.046984 | 0.0 | 1.26 Other | | 0.007679 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175872 ave 175872 max 175872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175872 Ave neighs/atom = 87.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.004934378238, Press = 5.36360862830522 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 308.92468 -7943.0286 0 -7863.2052 -147.26002 23408.298 49000 323.85238 -7942.7705 0 -7859.09 3321.8822 23357.246 Loop time of 3.74152 on 1 procs for 1000 steps with 2000 atoms Performance: 23.092 ns/day, 1.039 hours/ns, 267.271 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 | 3.6713 | 3.6713 | 3.6713 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01526 | 0.01526 | 0.01526 | 0.0 | 0.41 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.04724 | 0.04724 | 0.04724 | 0.0 | 1.26 Other | | 0.007699 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176213 ave 176213 max 176213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176213 Ave neighs/atom = 88.1065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944091026864, Press = 1.73989188233795 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 323.85238 -7942.7705 0 -7859.09 3321.8822 23357.246 50000 313.26121 -7943.1618 0 -7862.2179 307.75718 23395.927 Loop time of 3.73761 on 1 procs for 1000 steps with 2000 atoms Performance: 23.116 ns/day, 1.038 hours/ns, 267.550 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 | 3.6673 | 3.6673 | 3.6673 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 0.40 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.047126 | 0.047126 | 0.047126 | 0.0 | 1.26 Other | | 0.008196 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176412 ave 176412 max 176412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176412 Ave neighs/atom = 88.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928213472908, Press = 0.774239094072393 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 313.26121 -7943.1618 0 -7862.2179 307.75718 23395.927 51000 311.48955 -7942.0141 0 -7861.528 -553.54138 23416.151 Loop time of 3.73642 on 1 procs for 1000 steps with 2000 atoms Performance: 23.124 ns/day, 1.038 hours/ns, 267.636 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 | 3.6658 | 3.6658 | 3.6658 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015103 | 0.015103 | 0.015103 | 0.0 | 0.40 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.047403 | 0.047403 | 0.047403 | 0.0 | 1.27 Other | | 0.008106 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176246 ave 176246 max 176246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176246 Ave neighs/atom = 88.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946108690512, Press = 2.07300635775991 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 311.48955 -7942.0141 0 -7861.528 -553.54138 23416.151 52000 318.33867 -7940.0659 0 -7857.81 1733.117 23380.319 Loop time of 3.70675 on 1 procs for 1000 steps with 2000 atoms Performance: 23.309 ns/day, 1.030 hours/ns, 269.778 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 | 3.6368 | 3.6368 | 3.6368 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014789 | 0.014789 | 0.014789 | 0.0 | 0.40 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.046875 | 0.046875 | 0.046875 | 0.0 | 1.26 Other | | 0.008251 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417 ave 5417 max 5417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175879 ave 175879 max 175879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175879 Ave neighs/atom = 87.9395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.950981385853, Press = 2.45385610744506 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 318.33867 -7940.0659 0 -7857.81 1733.117 23380.319 53000 312.25881 -7941.3071 0 -7860.6222 3158.9246 23364.856 Loop time of 3.74072 on 1 procs for 1000 steps with 2000 atoms Performance: 23.097 ns/day, 1.039 hours/ns, 267.328 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 | 3.67 | 3.67 | 3.67 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 0.41 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.04722 | 0.04722 | 0.04722 | 0.0 | 1.26 Other | | 0.008341 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176297 ave 176297 max 176297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176297 Ave neighs/atom = 88.1485 Neighbor list builds = 0 Dangerous builds = 0 23405.617569463 ALL DONE Total wall time: 0:06:58