LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.05991 3.05991 3.05991 Created orthogonal box = (0 0 0) to (30.5991 30.5991 30.5991) 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 = 11.9068 ghost atom cutoff = 11.9068 binsize = 5.9534, 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) = 6.214 | 6.214 | 6.214 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -24465.498 0 -24384.583 3016.6103 28650.094 1000 350.19986 -24887.356 0 -24796.868 3409.6398 28449.514 Loop time of 16.0115 on 1 procs for 1000 steps with 2000 atoms Performance: 5.396 ns/day, 4.448 hours/ns, 62.455 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.656 | 15.656 | 15.656 | 0.0 | 97.78 Neigh | 0.15902 | 0.15902 | 0.15902 | 0.0 | 0.99 Comm | 0.074879 | 0.074879 | 0.074879 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092392 | 0.092392 | 0.092392 | 0.0 | 0.58 Other | | 0.02928 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9228 ave 9228 max 9228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693032 ave 693032 max 693032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693032 Ave neighs/atom = 346.516 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) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 350.19986 -24887.356 0 -24796.868 3409.6398 28449.514 2000 308.83681 -24895.891 0 -24816.091 -3219.8319 28459.746 Loop time of 16.2936 on 1 procs for 1000 steps with 2000 atoms Performance: 5.303 ns/day, 4.526 hours/ns, 61.374 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.115 | 16.115 | 16.115 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053321 | 0.053321 | 0.053321 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11193 | 0.11193 | 0.11193 | 0.0 | 0.69 Other | | 0.01326 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9278 ave 9278 max 9278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693454 ave 693454 max 693454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693454 Ave neighs/atom = 346.727 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) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 308.83681 -24895.891 0 -24816.091 -3219.8319 28459.746 3000 306.13948 -24893.209 0 -24814.105 -7873.7136 28475.524 Loop time of 16.3253 on 1 procs for 1000 steps with 2000 atoms Performance: 5.292 ns/day, 4.535 hours/ns, 61.255 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.104 | 16.104 | 16.104 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093266 | 0.093266 | 0.093266 | 0.0 | 0.57 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11505 | 0.11505 | 0.11505 | 0.0 | 0.70 Other | | 0.01338 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9276 ave 9276 max 9276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 692728 ave 692728 max 692728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692728 Ave neighs/atom = 346.364 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) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 306.13948 -24893.209 0 -24814.105 -7873.7136 28475.524 4000 318.88517 -24893.435 0 -24811.038 -4233.2797 28464.227 Loop time of 15.5664 on 1 procs for 1000 steps with 2000 atoms Performance: 5.550 ns/day, 4.324 hours/ns, 64.241 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.36 | 15.36 | 15.36 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093004 | 0.093004 | 0.093004 | 0.0 | 0.60 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1007 | 0.1007 | 0.1007 | 0.0 | 0.65 Other | | 0.01314 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9273 ave 9273 max 9273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 692359 ave 692359 max 692359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692359 Ave neighs/atom = 346.18 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) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 318.88517 -24893.435 0 -24811.038 -4233.2797 28464.227 5000 311.0082 -24897.216 0 -24816.854 651.65153 28449.62 Loop time of 12.3996 on 1 procs for 1000 steps with 2000 atoms Performance: 6.968 ns/day, 3.444 hours/ns, 80.648 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.142 | 12.142 | 12.142 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04848 | 0.04848 | 0.04848 | 0.0 | 0.39 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 1.30 Other | | 0.0487 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 692700 ave 692700 max 692700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692700 Ave neighs/atom = 346.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 307.360290255384, Press = 308.686160455283 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 311.0082 -24897.216 0 -24816.854 651.65153 28449.62 6000 312.3433 -24891.01 0 -24810.303 2634.0035 28450.262 Loop time of 13.1634 on 1 procs for 1000 steps with 2000 atoms Performance: 6.564 ns/day, 3.657 hours/ns, 75.968 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.01 | 13.01 | 13.01 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03725 | 0.03725 | 0.03725 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10334 | 0.10334 | 0.10334 | 0.0 | 0.79 Other | | 0.01268 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693385 ave 693385 max 693385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693385 Ave neighs/atom = 346.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.434997580008, Press = 34.5839950262675 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 312.3433 -24891.01 0 -24810.303 2634.0035 28450.262 7000 307.33701 -24895.451 0 -24816.038 4506.3598 28442.294 Loop time of 14.9481 on 1 procs for 1000 steps with 2000 atoms Performance: 5.780 ns/day, 4.152 hours/ns, 66.898 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.776 | 14.776 | 14.776 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051816 | 0.051816 | 0.051816 | 0.0 | 0.35 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10047 | 0.10047 | 0.10047 | 0.0 | 0.67 Other | | 0.02006 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9271 ave 9271 max 9271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693239 ave 693239 max 693239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693239 Ave neighs/atom = 346.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.604553022009, Press = 38.5719437197841 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 307.33701 -24895.451 0 -24816.038 4506.3598 28442.294 8000 309.03121 -24892.148 0 -24812.297 3862.8707 28446.288 Loop time of 17.8079 on 1 procs for 1000 steps with 2000 atoms Performance: 4.852 ns/day, 4.947 hours/ns, 56.155 timesteps/s 38.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.465 | 17.465 | 17.465 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 0.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1816 | 0.1816 | 0.1816 | 0.0 | 1.02 Other | | 0.0286 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9277 ave 9277 max 9277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693246 ave 693246 max 693246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693246 Ave neighs/atom = 346.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.005028679252, Press = 9.21322138168119 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 309.03121 -24892.148 0 -24812.297 3862.8707 28446.288 9000 308.30014 -24893.024 0 -24813.362 -986.69275 28457.401 Loop time of 17.7265 on 1 procs for 1000 steps with 2000 atoms Performance: 4.874 ns/day, 4.924 hours/ns, 56.413 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.373 | 17.373 | 17.373 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19046 | 0.19046 | 0.19046 | 0.0 | 1.07 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13693 | 0.13693 | 0.13693 | 0.0 | 0.77 Other | | 0.0265 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693228 ave 693228 max 693228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693228 Ave neighs/atom = 346.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826909052755, Press = -5.55726609118882 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 308.30014 -24893.024 0 -24813.362 -986.69275 28457.401 10000 302.69454 -24893.214 0 -24815 -2381.062 28459.654 Loop time of 17.2226 on 1 procs for 1000 steps with 2000 atoms Performance: 5.017 ns/day, 4.784 hours/ns, 58.063 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 | 16.983 | 16.983 | 16.983 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050921 | 0.050921 | 0.050921 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1462 | 0.1462 | 0.1462 | 0.0 | 0.85 Other | | 0.04225 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9260 ave 9260 max 9260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693122 ave 693122 max 693122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693122 Ave neighs/atom = 346.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.061401499378, Press = -2.20630164836526 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 302.69454 -24893.214 0 -24815 -2381.062 28459.654 11000 319.56416 -24893.867 0 -24811.295 -3685.5273 28464.515 Loop time of 16.7677 on 1 procs for 1000 steps with 2000 atoms Performance: 5.153 ns/day, 4.658 hours/ns, 59.639 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.549 | 16.549 | 16.549 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083428 | 0.083428 | 0.083428 | 0.0 | 0.50 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.099923 | 0.099923 | 0.099923 | 0.0 | 0.60 Other | | 0.03559 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9260 ave 9260 max 9260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 692809 ave 692809 max 692809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692809 Ave neighs/atom = 346.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.98655917085, Press = -2.37052409145008 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 319.56416 -24893.867 0 -24811.295 -3685.5273 28464.515 12000 313.37546 -24896.4 0 -24815.426 -7194.2235 28470.962 Loop time of 16.8993 on 1 procs for 1000 steps with 2000 atoms Performance: 5.113 ns/day, 4.694 hours/ns, 59.174 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 | 16.687 | 16.687 | 16.687 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049378 | 0.049378 | 0.049378 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.89 Other | | 0.01297 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 692788 ave 692788 max 692788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692788 Ave neighs/atom = 346.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935164866555, Press = 8.51974166892908 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 313.37546 -24896.4 0 -24815.426 -7194.2235 28470.962 13000 316.51032 -24894.349 0 -24812.566 1628.7179 28448.727 Loop time of 19.3331 on 1 procs for 1000 steps with 2000 atoms Performance: 4.469 ns/day, 5.370 hours/ns, 51.725 timesteps/s 38.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.02 | 19.02 | 19.02 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048681 | 0.048681 | 0.048681 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23019 | 0.23019 | 0.23019 | 0.0 | 1.19 Other | | 0.03415 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 692630 ave 692630 max 692630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692630 Ave neighs/atom = 346.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.776651190945, Press = 6.12622500673996 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 316.51032 -24894.349 0 -24812.566 1628.7179 28448.727 14000 318.22262 -24895.795 0 -24813.569 2419.4221 28447.462 Loop time of 18.9099 on 1 procs for 1000 steps with 2000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.882 timesteps/s 39.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.704 | 18.704 | 18.704 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067436 | 0.067436 | 0.067436 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.66 Other | | 0.01308 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9261 ave 9261 max 9261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693121 ave 693121 max 693121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693121 Ave neighs/atom = 346.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.499499403647, Press = 1.79445665795275 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 318.22262 -24895.795 0 -24813.569 2419.4221 28447.462 15000 313.58354 -24896.676 0 -24815.649 2377.7663 28446.405 Loop time of 16.3726 on 1 procs for 1000 steps with 2000 atoms Performance: 5.277 ns/day, 4.548 hours/ns, 61.077 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.139 | 16.139 | 16.139 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043275 | 0.043275 | 0.043275 | 0.0 | 0.26 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15756 | 0.15756 | 0.15756 | 0.0 | 0.96 Other | | 0.03327 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693472 ave 693472 max 693472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693472 Ave neighs/atom = 346.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.5078918656, Press = -0.32098053651112 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 313.58354 -24896.676 0 -24815.649 2377.7663 28446.405 16000 316.72738 -24894.992 0 -24813.152 229.4132 28452.731 Loop time of 16.7721 on 1 procs for 1000 steps with 2000 atoms Performance: 5.151 ns/day, 4.659 hours/ns, 59.623 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.438 | 16.438 | 16.438 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.77 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1471 | 0.1471 | 0.1471 | 0.0 | 0.88 Other | | 0.05827 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9279 ave 9279 max 9279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693301 ave 693301 max 693301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693301 Ave neighs/atom = 346.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.817875061967, Press = -2.99469811470895 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 316.72738 -24894.992 0 -24813.152 229.4132 28452.731 17000 326.73071 -24894.906 0 -24810.482 -11636.613 28483.121 Loop time of 15.911 on 1 procs for 1000 steps with 2000 atoms Performance: 5.430 ns/day, 4.420 hours/ns, 62.849 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.73 | 15.73 | 15.73 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031489 | 0.031489 | 0.031489 | 0.0 | 0.20 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13718 | 0.13718 | 0.13718 | 0.0 | 0.86 Other | | 0.01274 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9260 ave 9260 max 9260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693279 ave 693279 max 693279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693279 Ave neighs/atom = 346.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931555400538, Press = -3.67782374372061 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 326.73071 -24894.906 0 -24810.482 -11636.613 28483.121 18000 307.01841 -24894.568 0 -24815.237 -4490.0093 28465.025 Loop time of 16.6477 on 1 procs for 1000 steps with 2000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.068 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.391 | 16.391 | 16.391 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057602 | 0.057602 | 0.057602 | 0.0 | 0.35 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1421 | 0.1421 | 0.1421 | 0.0 | 0.85 Other | | 0.05727 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 692472 ave 692472 max 692472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692472 Ave neighs/atom = 346.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.099108443913, Press = 4.59459833655913 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 307.01841 -24894.568 0 -24815.237 -4490.0093 28465.025 19000 304.84402 -24896.932 0 -24818.163 4340.2448 28441.801 Loop time of 16.6737 on 1 procs for 1000 steps with 2000 atoms Performance: 5.182 ns/day, 4.632 hours/ns, 59.975 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.419 | 16.419 | 16.419 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045804 | 0.045804 | 0.045804 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16377 | 0.16377 | 0.16377 | 0.0 | 0.98 Other | | 0.04506 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693061 ave 693061 max 693061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693061 Ave neighs/atom = 346.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.066763345048, Press = 1.77337811615651 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 304.84402 -24896.932 0 -24818.163 4340.2448 28441.801 20000 312.03419 -24893.573 0 -24812.946 906.98492 28452.184 Loop time of 16.9307 on 1 procs for 1000 steps with 2000 atoms Performance: 5.103 ns/day, 4.703 hours/ns, 59.064 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.607 | 16.607 | 16.607 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11732 | 0.11732 | 0.11732 | 0.0 | 0.69 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.19411 | 0.19411 | 0.19411 | 0.0 | 1.15 Other | | 0.01266 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693467 ave 693467 max 693467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693467 Ave neighs/atom = 346.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894216976384, Press = -0.0093509827328198 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 312.03419 -24893.573 0 -24812.946 906.98492 28452.184 21000 305.01116 -24896.503 0 -24817.691 1688.0646 28448.144 Loop time of 17.252 on 1 procs for 1000 steps with 2000 atoms Performance: 5.008 ns/day, 4.792 hours/ns, 57.964 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.059 | 17.059 | 17.059 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086021 | 0.086021 | 0.086021 | 0.0 | 0.50 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.094514 | 0.094514 | 0.094514 | 0.0 | 0.55 Other | | 0.01289 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9270 ave 9270 max 9270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693232 ave 693232 max 693232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693232 Ave neighs/atom = 346.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.755349185274, Press = 1.16711517903408 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 305.01116 -24896.503 0 -24817.691 1688.0646 28448.144 22000 315.91948 -24897.125 0 -24815.494 4322.5308 28441.843 Loop time of 17.4948 on 1 procs for 1000 steps with 2000 atoms Performance: 4.939 ns/day, 4.860 hours/ns, 57.160 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.222 | 17.222 | 17.222 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074993 | 0.074993 | 0.074993 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.18443 | 0.18443 | 0.18443 | 0.0 | 1.05 Other | | 0.01297 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9267 ave 9267 max 9267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693128 ave 693128 max 693128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693128 Ave neighs/atom = 346.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.766584976727, Press = -2.21362126939455 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 315.91948 -24897.125 0 -24815.494 4322.5308 28441.843 23000 315.48866 -24892.824 0 -24811.305 -4884.6279 28467.696 Loop time of 15.6241 on 1 procs for 1000 steps with 2000 atoms Performance: 5.530 ns/day, 4.340 hours/ns, 64.004 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.28 | 15.28 | 15.28 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082556 | 0.082556 | 0.082556 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2137 | 0.2137 | 0.2137 | 0.0 | 1.37 Other | | 0.04813 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693576 ave 693576 max 693576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693576 Ave neighs/atom = 346.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909895640754, Press = -2.96387409815225 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 315.48866 -24892.824 0 -24811.305 -4884.6279 28467.696 24000 307.41327 -24892.25 0 -24812.818 -4644.3015 28467.405 Loop time of 16.1239 on 1 procs for 1000 steps with 2000 atoms Performance: 5.359 ns/day, 4.479 hours/ns, 62.020 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.841 | 15.841 | 15.841 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084766 | 0.084766 | 0.084766 | 0.0 | 0.53 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16053 | 0.16053 | 0.16053 | 0.0 | 1.00 Other | | 0.03708 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 692680 ave 692680 max 692680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692680 Ave neighs/atom = 346.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.962373331406, Press = 0.674014743321916 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 307.41327 -24892.25 0 -24812.818 -4644.3015 28467.405 25000 302.02575 -24893.884 0 -24815.844 2755.3329 28447.015 Loop time of 18.4645 on 1 procs for 1000 steps with 2000 atoms Performance: 4.679 ns/day, 5.129 hours/ns, 54.158 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.114 | 18.114 | 18.114 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084862 | 0.084862 | 0.084862 | 0.0 | 0.46 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.25236 | 0.25236 | 0.25236 | 0.0 | 1.37 Other | | 0.01351 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9270 ave 9270 max 9270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 692968 ave 692968 max 692968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692968 Ave neighs/atom = 346.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109182063367, Press = 1.55138216125541 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 302.02575 -24893.884 0 -24815.844 2755.3329 28447.015 26000 314.54303 -24893.032 0 -24811.757 320.64785 28454.448 Loop time of 17.108 on 1 procs for 1000 steps with 2000 atoms Performance: 5.050 ns/day, 4.752 hours/ns, 58.452 timesteps/s 43.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.833 | 16.833 | 16.833 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096659 | 0.096659 | 0.096659 | 0.0 | 0.56 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16543 | 0.16543 | 0.16543 | 0.0 | 0.97 Other | | 0.01312 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9271 ave 9271 max 9271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693510 ave 693510 max 693510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693510 Ave neighs/atom = 346.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.046026409213, Press = -0.829047840384616 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 314.54303 -24893.032 0 -24811.757 320.64785 28454.448 27000 308.7884 -24894.58 0 -24814.792 -2398.5013 28459.881 Loop time of 18.4182 on 1 procs for 1000 steps with 2000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.294 timesteps/s 42.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.137 | 18.137 | 18.137 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064901 | 0.064901 | 0.064901 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12817 | 0.12817 | 0.12817 | 0.0 | 0.70 Other | | 0.08794 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9274 ave 9274 max 9274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693320 ave 693320 max 693320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693320 Ave neighs/atom = 346.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.01684788649, Press = 0.216604298369795 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 308.7884 -24894.58 0 -24814.792 -2398.5013 28459.881 28000 312.96158 -24893.41 0 -24812.544 3517.3784 28445.341 Loop time of 15.5035 on 1 procs for 1000 steps with 2000 atoms Performance: 5.573 ns/day, 4.307 hours/ns, 64.502 timesteps/s 45.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.336 | 15.336 | 15.336 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047861 | 0.047861 | 0.047861 | 0.0 | 0.31 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.10703 | 0.10703 | 0.10703 | 0.0 | 0.69 Other | | 0.013 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693168 ave 693168 max 693168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693168 Ave neighs/atom = 346.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.000093035277, Press = 3.32452339759606 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 312.96158 -24893.41 0 -24812.544 3517.3784 28445.341 29000 313.73048 -24895.755 0 -24814.69 9127.3308 28430.451 Loop time of 15.8637 on 1 procs for 1000 steps with 2000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.037 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.617 | 15.617 | 15.617 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062285 | 0.062285 | 0.062285 | 0.0 | 0.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12909 | 0.12909 | 0.12909 | 0.0 | 0.81 Other | | 0.05521 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9254 ave 9254 max 9254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693165 ave 693165 max 693165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693165 Ave neighs/atom = 346.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.117079207667, Press = 1.79386170835737 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 313.73048 -24895.755 0 -24814.69 9127.3308 28430.451 30000 313.82802 -24894.332 0 -24813.242 1231.8647 28450.803 Loop time of 14.8021 on 1 procs for 1000 steps with 2000 atoms Performance: 5.837 ns/day, 4.112 hours/ns, 67.558 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.654 | 14.654 | 14.654 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042231 | 0.042231 | 0.042231 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092285 | 0.092285 | 0.092285 | 0.0 | 0.62 Other | | 0.01317 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9272 ave 9272 max 9272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693925 ave 693925 max 693925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693925 Ave neighs/atom = 346.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113419995947, Press = -1.46204442681161 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 31 -24903.046 0 -24829.692 2502.8998 28443.634 31000 293.37313 -24900.329 0 -24824.524 -316.4636 28452.485 Loop time of 15.8108 on 1 procs for 1000 steps with 2000 atoms Performance: 5.465 ns/day, 4.392 hours/ns, 63.248 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.622 | 15.622 | 15.622 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046452 | 0.046452 | 0.046452 | 0.0 | 0.29 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13026 | 0.13026 | 0.13026 | 0.0 | 0.82 Other | | 0.0121 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9263 ave 9263 max 9263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694560 ave 694560 max 694560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694560 Ave neighs/atom = 347.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.225527882834, Press = 1.30622398769703 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 293.37313 -24900.329 0 -24824.524 -316.4636 28452.485 32000 282.37548 -24903.253 0 -24830.29 1803.3066 28445.133 Loop time of 14.3818 on 1 procs for 1000 steps with 2000 atoms Performance: 6.008 ns/day, 3.995 hours/ns, 69.532 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 | 14.164 | 14.164 | 14.164 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077405 | 0.077405 | 0.077405 | 0.0 | 0.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10041 | 0.10041 | 0.10041 | 0.0 | 0.70 Other | | 0.04008 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9256 ave 9256 max 9256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694328 ave 694328 max 694328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694328 Ave neighs/atom = 347.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156904545904, Press = 1.70263566552252 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 282.37548 -24903.253 0 -24830.29 1803.3066 28445.133 33000 294.14862 -24899.35 0 -24823.345 -3592.7688 28462.099 Loop time of 12.1249 on 1 procs for 1000 steps with 2000 atoms Performance: 7.126 ns/day, 3.368 hours/ns, 82.475 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.919 | 11.919 | 11.919 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069179 | 0.069179 | 0.069179 | 0.0 | 0.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09908 | 0.09908 | 0.09908 | 0.0 | 0.82 Other | | 0.03717 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9273 ave 9273 max 9273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694441 ave 694441 max 694441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694441 Ave neighs/atom = 347.221 Neigghbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.309603006589, Press = 2.62183369570003 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 333.31566 -24890.576 0 -24804.45 -237.49076 28457.171 34000 340.92788 -24890.58 0 -24802.487 -2502.3467 28463.983 Loop time of 14.2466 on 1 procs for 1000 steps with 2000 atoms Performance: 6.065 ns/day, 3.957 hours/ns, 70.192 timesteps/s 55.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.025 | 14.025 | 14.025 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076611 | 0.076611 | 0.076611 | 0.0 | 0.54 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13197 | 0.13197 | 0.13197 | 0.0 | 0.93 Other | | 0.01282 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9272 ave 9272 max 9272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693050 ave 693050 max 693050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693050 Ave neighs/atom = 346.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.340547754042, Press = 1.41032351087823 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 340.92788 -24890.58 0 -24802.487 -2502.3467 28463.983 35000 323.45183 -24889.048 0 -24805.471 9668.2268 28434.427 Loop time of 14.3512 on 1 procs for 1000 steps with 2000 atoms Performance: 6.020 ns/day, 3.986 hours/ns, 69.681 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 | 14.181 | 14.181 | 14.181 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032423 | 0.032423 | 0.032423 | 0.0 | 0.23 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.094149 | 0.094149 | 0.094149 | 0.0 | 0.66 Other | | 0.04402 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 692920 ave 692920 max 692920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692920 Ave neighs/atom = 346.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.273572447448, Press = 2.3546182811361 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 323.45183 -24889.048 0 -24805.471 9668.2268 28434.427 36000 329.87088 -24889.861 0 -24804.625 1608.2173 28454.881 Loop time of 13.7518 on 1 procs for 1000 steps with 2000 atoms Performance: 6.283 ns/day, 3.820 hours/ns, 72.718 timesteps/s 54.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.483 | 13.483 | 13.483 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 0.76 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13615 | 0.13615 | 0.13615 | 0.0 | 0.99 Other | | 0.0285 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9287 ave 9287 max 9287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693565 ave 693565 max 693565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693565 Ave neighs/atom = 346.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.229784061807, Press = 5.26352691625747 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 329.87088 -24889.861 0 -24804.625 1608.2173 28454.881 37000 328.70102 -24888.393 0 -24803.459 -3351.5094 28467.115 Loop time of 11.8248 on 1 procs for 1000 steps with 2000 atoms Performance: 7.307 ns/day, 3.285 hours/ns, 84.568 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.619 | 11.619 | 11.619 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07544 | 0.07544 | 0.07544 | 0.0 | 0.64 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.99 Other | | 0.01306 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9272 ave 9272 max 9272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693251 ave 693251 max 693251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693251 Ave neighs/atom = 346.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.138398507441, Press = 1.30892802648947 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 328.70102 -24888.393 0 -24803.459 -3351.5094 28467.115 38000 333.42211 -24888.413 0 -24802.26 4224.6285 28448.709 Loop time of 10.6993 on 1 procs for 1000 steps with 2000 atoms Performance: 8.075 ns/day, 2.972 hours/ns, 93.464 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.555 | 10.555 | 10.555 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04046 | 0.04046 | 0.04046 | 0.0 | 0.38 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.091408 | 0.091408 | 0.091408 | 0.0 | 0.85 Other | | 0.01282 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9268 ave 9268 max 9268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 692969 ave 692969 max 692969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692969 Ave neighs/atom = 346.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153635330452, Press = 2.06521171398048 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 333.42211 -24888.413 0 -24802.26 4224.6285 28448.709 39000 336.90515 -24887.241 0 -24800.188 -3085.6297 28467.961 Loop time of 13.6178 on 1 procs for 1000 steps with 2000 atoms Performance: 6.345 ns/day, 3.783 hours/ns, 73.433 timesteps/s 54.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------------ Pair | 8.2721 | 8.2721 | 8.2721 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086689 | 0.086689 | 0.086689 | 0.0 | 1.03 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060977 | 0.060977 | 0.060977 | 0.0 | 0.72 Other | | 0.01144 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694629 ave 694629 max 694629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694629 Ave neighs/atom = 347.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.300167182458, Press = 2.01760400970904 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 291.60024 -24900.4 0 -24825.053 -936.67988 28454.377 40000 288.16786 -24898.75 0 -24824.29 -7598.2424 28472.063 Loop time of 10.3737 on 1 procs for 1000 steps with 2000 atoms Performance: 8.329 ns/day, 2.882 hours/ns, 96.398 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0331 | 0.0331 | 0.0331 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.067866 | 0.067866 | 0.067866 | 0.0 | 0.65 Other | | 0.0156 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9249 ave 9249 max 9249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694101 ave 694101 max 694101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694101 Ave neighs/atom = 347.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.312363155441, Press = -1.34914481838765 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 288.16786 -24898.75 0 -24824.29 -7598.2424 28472.063 41000 284.73861 -24900.703 0 -24827.129 7196.2925 28433.605 Loop time of 13.1654 on 1 procs for 1000 steps with 2000 atoms Performance: 6.563 ns/day, 3.657 hours/ns, 75.957 timesteps/s 56.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.008 | 13.008 | 13.008 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045805 | 0.045805 | 0.045805 | 0.0 | 0.35 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.09536 | 0.09536 | 0.09536 | 0.0 | 0.72 Other | | 0.01633 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9259 ave 9259 max 9259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694210 ave 694210 max 694210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694210 Ave neighs/atom = 347.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.303580324341, Press = 1.18052506790102 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 284.73861 -24900.703 0 -24827.129 7196.2925 28433.605 42000 295.27967 -24900.726 0 -24824.429 -840.59338 28453.677 Loop time of 11.2792 on 1 procs for 1000 steps with 2000 atoms Performance: 7.660 ns/day, 3.133 hours/ns, 88.659 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.086 | 11.086 | 11.086 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092213 | 0.092213 | 0.092213 | 0.0 | 0.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.076645 | 0.076645 | 0.076645 | 0.0 | 0.68 Other | | 0.02397 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9261 ave 9261 max 9261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694899 ave 694899 max 694899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694899 Ave neighs/atom = 347.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.293554538303, Press = 1.04222664383505 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 295.27967 -24900.726 0 -24824.429 -840.59338 28453.677 43000 280.73879 -24899.006 0 -24826.465 1793.9451 28448.28 Loop time of 9.58302 on 1 procs for 1000 steps with 2000 atoms Performance: 9.016 ns/day, 2.662 hours/ns, 104.351 timesteps/s 79.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4174 | 9.4174 | 9.4174 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063017 | 0.063017 | 0.063017 | 0.0 | 0.66 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.090286 | 0.090286 | 0.090286 | 0.0 | 0.94 Other | | 0.01232 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694406 ave 694406 max 694406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694406 Ave neighs/atom = 347.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.296805752812, Press = 1.30311711904966 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 280.73879 -24899.006 0 -24826.465 1793.9451 28448.28 44000 287.63629 -24900.143 0 -24825.82 -617.64175 28453.474 Loop time of 12.8841 on 1 procs for 1000 steps with 2000 atoms Performance: 6.706 ns/day, 3.579 hours/ns, 77.615 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.732 | 12.732 | 12.732 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034043 | 0.034043 | 0.034043 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.089553 | 0.089553 | 0.089553 | 0.0 | 0.70 Other | | 0.02813 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9255 ave 9255 max 9255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694415 ave 694415 max 694415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694415 Ave neighs/atom = 347.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.282280581969, Press = 1.41607007525225 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 287.63629 -24900.143 0 -24825.82 -617.64175 28453.474 45000 287.40155 -24899.952 0 -24825.69 286.87868 28451.078 Loop time of 11.9445 on 1 procs for 1000 steps with 2000 atoms Performance: 7.233 ns/day, 3.318 hours/ns, 83.720 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.805 | 11.805 | 11.805 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032408 | 0.032408 | 0.032408 | 0.0 | 0.27 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.09533 | 0.09533 | 0.09533 | 0.0 | 0.80 Other | | 0.01173 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9261 ave 9261 max 9261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694374 ave 694374 max 694374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694374 Ave neighs/atom = 347.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.335545081709, Press = -0.716488314819671 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 287.40155 -24899.952 0 -24825.69 286.87868 28451.078 46000 303.61269 -24899.358 0 -24820.907 4791.0025 28441.199 Loop time of 7.94645 on 1 procs for 1000 steps with 2000 atoms Performance: 10.873 ns/day, 2.207 hours/ns, 125.842 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8188 | 7.8188 | 7.8188 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039031 | 0.039031 | 0.039031 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.077148 | 0.077148 | 0.077148 | 0.0 | 0.97 Other | | 0.01145 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9261 ave 9261 max 9261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694484 ave 694484 max 694484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694484 Ave neighs/atom = 347.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.377738677548, Press = 1.9903193264701 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 303.61269 -24899.358 0 -24820.907 4791.0025 28441.199 47000 292.22413 -24900.265 0 -24824.757 -5835.2452 28466.67 Loop time of 7.71028 on 1 procs for 1000 steps with 2000 atoms Performance: 11.206 ns/day, 2.142 hours/ns, 129.697 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6005 | 7.6005 | 7.6005 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036491 | 0.036491 | 0.036491 | 0.0 | 0.47 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.06149 | 0.06149 | 0.06149 | 0.0 | 0.80 Other | | 0.01175 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9271 ave 9271 max 9271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694454 ave 694454 max 694454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694454 Ave neighs/atom = 347.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397843521225, Press = 0.759493163204109 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 292.22413 -24900.265 0 -24824.757 -5835.2452 28466.67 48000 291.16194 -24903.102 0 -24827.868 3088.4166 28442.243 Loop time of 8.31582 on 1 procs for 1000 steps with 2000 atoms Performance: 10.390 ns/day, 2.310 hours/ns, 120.253 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2131 | 8.2131 | 8.2131 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030899 | 0.030899 | 0.030899 | 0.0 | 0.37 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.06049 | 0.06049 | 0.06049 | 0.0 | 0.73 Other | | 0.01136 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9253 ave 9253 max 9253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 693827 ave 693827 max 693827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693827 Ave neighs/atom = 346.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.375621725805, Press = 0.607793892149053 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 291.16194 -24903.102 0 -24827.868 3088.4166 28442.243 49000 296.84077 -24901.178 0 -24824.477 -3687.2988 28460.407 Loop time of 9.15224 on 1 procs for 1000 steps with 2000 atoms Performance: 9.440 ns/day, 2.542 hours/ns, 109.263 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0217 | 9.0217 | 9.0217 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033807 | 0.033807 | 0.033807 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.084985 | 0.084985 | 0.084985 | 0.0 | 0.93 Other | | 0.01174 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9271 ave 9271 max 9271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694346 ave 694346 max 694346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694346 Ave neighs/atom = 347.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.33512155845, Press = 1.56246764138739 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 296.84077 -24901.178 0 -24824.477 -3687.2988 28460.407 50000 292.83714 -24900.985 0 -24825.319 -4365.4451 28461.079 Loop time of 10.3129 on 1 procs for 1000 steps with 2000 atoms Performance: 8.378 ns/day, 2.865 hours/ns, 96.966 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.172 | 10.172 | 10.172 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049885 | 0.049885 | 0.049885 | 0.0 | 0.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.067604 | 0.067604 | 0.067604 | 0.0 | 0.66 Other | | 0.02333 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694185 ave 694185 max 694185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694185 Ave neighs/atom = 347.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.26291036884, Press = -1.44305565408397 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 292.83714 -24900.985 0 -24825.319 -4365.4451 28461.079 51000 293.06368 -24902.568 0 -24826.843 2687.8214 28443.062 Loop time of 9.22573 on 1 procs for 1000 steps with 2000 atoms Performance: 9.365 ns/day, 2.563 hours/ns, 108.393 timesteps/s 75.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0773 | 9.0773 | 9.0773 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036227 | 0.036227 | 0.036227 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.096892 | 0.096892 | 0.096892 | 0.0 | 1.05 Other | | 0.01534 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9251 ave 9251 max 9251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694258 ave 694258 max 694258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694258 Ave neighs/atom = 347.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.257481450263, Press = 1.81178711467465 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 293.06368 -24902.568 0 -24826.843 2687.8214 28443.062 52000 294.12253 -24900.26 0 -24824.261 -4386.9487 28463.159 Loop time of 10.3997 on 1 procs for 1000 steps with 2000 atoms Performance: 8.308 ns/day, 2.889 hours/ns, 96.157 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.272 | 10.272 | 10.272 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043477 | 0.043477 | 0.043477 | 0.0 | 0.42 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.072565 | 0.072565 | 0.072565 | 0.0 | 0.70 Other | | 0.01157 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9243 ave 9243 max 9243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694356 ave 694356 max 694356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694356 Ave neighs/atom = 347.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.303521544643, Press = 0.463473617227245 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 294.12253 -24900.26 0 -24824.261 -4386.9487 28463.159 53000 291.51591 -24897.911 0 -24822.586 959.73126 28451.189 Loop time of 9.22302 on 1 procs for 1000 steps with 2000 atoms Performance: 9.368 ns/day, 2.562 hours/ns, 108.424 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.104 | 9.104 | 9.104 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046633 | 0.046633 | 0.046633 | 0.0 | 0.51 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.05948 | 0.05948 | 0.05948 | 0.0 | 0.64 Other | | 0.01288 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 694098 ave 694098 max 694098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694098 Ave neighs/atom = 347.049 Neighbor list builds = 0 Dangerous builds = 0 28451.7515815963 ALL DONE Total wall time: 0:12:12