LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.07969 5.07969 5.07969 Created orthogonal box = (0 0 0) to (50.7969 50.7969 50.7969) 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 = 15.4338 ghost atom cutoff = 15.4338 binsize = 7.7169, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -3234.1489 0 -3148.0659 701.49496 131072.38 1000 337.90224 -3133.1198 0 -3045.8089 239.98925 135357.39 Loop time of 514.484 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.912 hours/ns, 1.944 timesteps/s 14.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.48 | 505.48 | 505.48 | 0.0 | 98.25 Neigh | 2.9728 | 2.9728 | 2.9728 | 0.0 | 0.58 Comm | 2.1212 | 2.1212 | 2.1212 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 3.1028 | 3.1028 | 3.1028 | 0.0 | 0.60 Other | | 0.812 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6252 ave 6252 max 6252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 301815 ave 301815 max 301815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301815 Ave neighs/atom = 150.907 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 337.90224 -3133.1198 0 -3045.8089 239.98925 135357.39 2000 336.45638 -3143.1382 0 -3056.2009 85.481199 135283.86 Loop time of 488.552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.709 hours/ns, 2.047 timesteps/s 14.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 480.67 | 480.67 | 480.67 | 0.0 | 98.39 Neigh | 2.1201 | 2.1201 | 2.1201 | 0.0 | 0.43 Comm | 1.077 | 1.077 | 1.077 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 4.0658 | 4.0658 | 4.0658 | 0.0 | 0.83 Other | | 0.6237 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6221 ave 6221 max 6221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302023 ave 302023 max 302023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302023 Ave neighs/atom = 151.012 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 336.45638 -3143.1382 0 -3056.2009 85.481199 135283.86 3000 335.7839 -3143.5876 0 -3056.824 85.870168 135258.65 Loop time of 496.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.957 hours/ns, 2.014 timesteps/s 15.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.89 | 476.89 | 476.89 | 0.0 | 98.37 Neigh | 1.7682 | 1.7682 | 1.7682 | 0.0 | 0.36 Comm | 1.4287 | 1.4287 | 1.4287 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 3.9571 | 3.9571 | 3.9571 | 0.0 | 0.82 Other | | 0.7544 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6358 ave 6358 max 6358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310137 ave 310137 max 310137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310137 Ave neighs/atom = 155.069 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 252.59219 -3165.1291 0 -3099.8615 29.876296 134391.21 4000 259.45422 -3165.5739 0 -3098.5333 -34.094392 134502.87 Loop time of 490.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.222 hours/ns, 2.039 timesteps/s 15.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.31 | 483.31 | 483.31 | 0.0 | 98.55 Neigh | 2.3278 | 2.3278 | 2.3278 | 0.0 | 0.47 Comm | 0.82416 | 0.82416 | 0.82416 | 0.0 | 0.17 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.5783 | 3.5783 | 3.5783 | 0.0 | 0.73 Other | | 0.3592 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6365 ave 6365 max 6365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308684 ave 308684 max 308684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308684 Ave neighs/atom = 154.342 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 259.45422 -3165.5739 0 -3098.5333 -34.094392 134502.87 5000 258.96337 -3166.2199 0 -3099.3061 42.012564 134330.44 Loop time of 492.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.705 hours/ns, 2.032 timesteps/s 15.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.83 | 483.83 | 483.83 | 0.0 | 98.31 Neigh | 2.1175 | 2.1175 | 2.1175 | 0.0 | 0.43 Comm | 2.5087 | 2.5087 | 2.5087 | 0.0 | 0.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.0958 | 3.0958 | 3.0958 | 0.0 | 0.63 Other | | 0.5869 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6402 ave 6402 max 6402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 311823 ave 311823 max 311823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311823 Ave neighs/atom = 155.911 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 259.774333354877, Press = 108.179148268689 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 258.96337 -3166.2199 0 -3099.3061 42.012564 134330.44 6000 260.69564 -3166.5172 0 -3067.6789 -37.445248 135189.71 Loop time of 482.162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 133.934 hours/ns, 2.074 timesteps/s 15.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.61 | 474.61 | 474.61 | 0.0 | 98.43 Neigh | 2.185 | 2.185 | 2.185 | 0.0 | 0.45 Comm | 1.1198 | 1.1198 | 1.1198 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 3.5875 | 3.5875 | 3.5875 | 0.0 | 0.74 Other | | 0.664 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6240 ave 6240 max 6240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304594 ave 304594 max 304594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304594 Ave neighs/atom = 152.297 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.08743356857, Press = -17.046145168942 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 316.251 -3149.3953 0 -3067.6789 -37.445248 135189.71 7000 315.53866 -3148.2583 0 -3066.726 112.16957 134987.81 Loop time of 514.486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.913 hours/ns, 1.944 timesteps/s 14.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.29 | 503.29 | 503.29 | 0.0 | 97.82 Neigh | 2.7334 | 2.7334 | 2.7334 | 0.0 | 0.53 Comm | 2.2873 | 2.2873 | 2.2873 | 0.0 | 0.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 5.1118 | 5.1118 | 5.1118 | 0.0 | 0.99 Other | | 1.063 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6291 ave 6291 max 6291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304210 ave 304210 max 304210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304210 Ave neighs/atom = 152.105 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.213258831873, Press = -8.63234400386775 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 315.53866 -3148.2583 0 -3066.726 112.16957 134987.81 8000 314.57332 -3149.9611 0 -3068.6782 209.29097 134788.43 Loop time of 516.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.538 hours/ns, 1.935 timesteps/s 15.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.6 | 508.6 | 508.6 | 0.0 | 98.43 Neigh | 2.711 | 2.711 | 2.711 | 0.0 | 0.52 Comm | 1.1573 | 1.1573 | 1.1573 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 3.1809 | 3.1809 | 3.1809 | 0.0 | 0.62 Other | | 1.087 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6260 ave 6260 max 6260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304497 ave 304497 max 304497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304497 Ave neighs/atom = 152.249 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.216402545991, Press = -2.60090900364074 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 314.57332 -3149.9611 0 -3068.6782 209.29097 134788.43 9000 309.54208 -3151.7523 0 -3071.7694 104.00327 134853.99 Loop time of 499.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.859 hours/ns, 2.000 timesteps/s 15.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.76 | 474.76 | 474.76 | 0.0 | 94.97 Neigh | 2.1373 | 2.1373 | 2.1373 | 0.0 | 0.43 Comm | 2.6694 | 2.6694 | 2.6694 | 0.0 | 0.53 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 19.572 | 19.572 | 19.572 | 0.0 | 3.92 Other | | 0.756 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6214 ave 6214 max 6214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304326 ave 304326 max 304326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304326 Ave neighs/atom = 152.163 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.578770822695, Press = -1.32419638384315 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 309.54208 -3151.7523 0 -3071.7694 104.00327 134853.99 10000 314.95613 -3151.0974 0 -3069.7156 48.371107 134993.87 Loop time of 498.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.404 hours/ns, 2.007 timesteps/s 15.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.32 | 490.32 | 490.32 | 0.0 | 98.41 Neigh | 1.9262 | 1.9262 | 1.9262 | 0.0 | 0.39 Comm | 1.7433 | 1.7433 | 1.7433 | 0.0 | 0.35 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 3.6315 | 3.6315 | 3.6315 | 0.0 | 0.73 Other | | 0.633 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6329 ave 6329 max 6329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305952 ave 305952 max 305952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305952 Ave neighs/atom = 152.976 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.442148159303, Press = -0.622167465437639 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 314.95613 -3151.0974 0 -3069.7156 48.371107 134993.87 11000 311.09975 -3148.8633 0 -3068.4779 -67.726548 135235.57 Loop time of 493.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 136.973 hours/ns, 2.028 timesteps/s 15.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.62 | 484.62 | 484.62 | 0.0 | 98.28 Neigh | 2.4099 | 2.4099 | 2.4099 | 0.0 | 0.49 Comm | 1.3087 | 1.3087 | 1.3087 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 4.3314 | 4.3314 | 4.3314 | 0.0 | 0.88 Other | | 0.4358 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6261 ave 6261 max 6261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305986 ave 305986 max 305986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305986 Ave neighs/atom = 152.993 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.892700982702, Press = -0.653854079215694 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 311.09975 -3148.8633 0 -3068.4779 -67.726548 135235.57 12000 302.11186 -3149.8014 0 -3071.7384 -112.41921 135247.77 Loop time of 492.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.728 hours/ns, 2.032 timesteps/s 15.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 483.52 | 483.52 | 483.52 | 0.0 | 98.23 Neigh | 2.6518 | 2.6518 | 2.6518 | 0.0 | 0.54 Comm | 1.3941 | 1.3941 | 1.3941 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 3.9235 | 3.9235 | 3.9235 | 0.0 | 0.80 Other | | 0.7296 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305041 ave 305041 max 305041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305041 Ave neighs/atom = 152.52 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.960950739322, Press = -1.0221213395605 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 302.11186 -3149.8014 0 -3071.7384 -112.41921 135247.77 13000 316.36 -3150.9064 0 -3069.1619 -120.60197 135294.47 Loop time of 458.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.188 ns/day, 127.343 hours/ns, 2.181 timesteps/s 16.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.31 | 451.31 | 451.31 | 0.0 | 98.45 Neigh | 2.4023 | 2.4023 | 2.4023 | 0.0 | 0.52 Comm | 1.3509 | 1.3509 | 1.3509 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.9104 | 2.9104 | 2.9104 | 0.0 | 0.63 Other | | 0.4602 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6331 ave 6331 max 6331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304972 ave 304972 max 304972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304972 Ave neighs/atom = 152.486 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.855858674542, Press = -2.25418735061134 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 316.36 -3150.9064 0 -3069.1619 -120.60197 135294.47 14000 307.64859 -3151.0847 0 -3071.5911 17.342244 135009.57 Loop time of 459.621 on 1 procs for 1000 steps with 2000 atoms Performance: 0.188 ns/day, 127.672 hours/ns, 2.176 timesteps/s 16.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.7 | 449.7 | 449.7 | 0.0 | 97.84 Neigh | 2.6108 | 2.6108 | 2.6108 | 0.0 | 0.57 Comm | 3.3627 | 3.3627 | 3.3627 | 0.0 | 0.73 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.0851 | 3.0851 | 3.0851 | 0.0 | 0.67 Other | | 0.8642 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6276 ave 6276 max 6276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305517 ave 305517 max 305517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305517 Ave neighs/atom = 152.758 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.816421271693, Press = -2.31193113729607 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 307.64859 -3151.0847 0 -3071.5911 17.342244 135009.57 15000 322.51207 -3150.6565 0 -3067.3222 102.83855 134935.28 Loop time of 453.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.913 hours/ns, 2.206 timesteps/s 16.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 438.05 | 438.05 | 438.05 | 0.0 | 96.64 Neigh | 2.2979 | 2.2979 | 2.2979 | 0.0 | 0.51 Comm | 6.6638 | 6.6638 | 6.6638 | 0.0 | 1.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.7908 | 4.7908 | 4.7908 | 0.0 | 1.06 Other | | 1.486 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6212 ave 6212 max 6212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303630 ave 303630 max 303630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303630 Ave neighs/atom = 151.815 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.952651863132, Press = -1.86039512633183 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 322.51207 -3150.6565 0 -3067.3222 102.83855 134935.28 16000 318.15085 -3150.5763 0 -3068.369 130.66099 134855.8 Loop time of 444.626 on 1 procs for 1000 steps with 2000 atoms Performance: 0.194 ns/day, 123.507 hours/ns, 2.249 timesteps/s 17.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 437.32 | 437.32 | 437.32 | 0.0 | 98.36 Neigh | 2.2087 | 2.2087 | 2.2087 | 0.0 | 0.50 Comm | 1.1892 | 1.1892 | 1.1892 | 0.0 | 0.27 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 3.417 | 3.417 | 3.417 | 0.0 | 0.77 Other | | 0.4941 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6279 ave 6279 max 6279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305293 ave 305293 max 305293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305293 Ave neighs/atom = 152.647 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.052327741954, Press = -1.01220428872921 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 318.15085 -3150.5763 0 -3068.369 130.66099 134855.8 17000 310.24212 -3152.368 0 -3072.2042 135.67751 134794.35 Loop time of 453.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.190 ns/day, 126.088 hours/ns, 2.203 timesteps/s 16.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.03 | 440.03 | 440.03 | 0.0 | 96.94 Neigh | 2.4813 | 2.4813 | 2.4813 | 0.0 | 0.55 Comm | 5.0104 | 5.0104 | 5.0104 | 0.0 | 1.10 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 5.654 | 5.654 | 5.654 | 0.0 | 1.25 Other | | 0.7453 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307179 ave 307179 max 307179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307179 Ave neighs/atom = 153.589 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.006480050935, Press = -0.510194955471882 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 310.24212 -3152.368 0 -3072.2042 135.67751 134794.35 18000 309.37419 -3151.2134 0 -3071.2738 38.16676 134991.19 Loop time of 439.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.196 ns/day, 122.171 hours/ns, 2.274 timesteps/s 17.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.4 | 430.4 | 430.4 | 0.0 | 97.86 Neigh | 2.3203 | 2.3203 | 2.3203 | 0.0 | 0.53 Comm | 1.2062 | 1.2062 | 1.2062 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 5.327 | 5.327 | 5.327 | 0.0 | 1.21 Other | | 0.5665 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6256 ave 6256 max 6256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306331 ave 306331 max 306331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306331 Ave neighs/atom = 153.166 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.90406753975, Press = -0.184871861250695 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 309.37419 -3151.2134 0 -3071.2738 38.16676 134991.19 19000 312.55536 -3150.4679 0 -3069.7064 -33.946477 135143.44 Loop time of 456.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.189 ns/day, 126.861 hours/ns, 2.190 timesteps/s 16.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.8 | 443.8 | 443.8 | 0.0 | 97.17 Neigh | 2.3808 | 2.3808 | 2.3808 | 0.0 | 0.52 Comm | 1.4608 | 1.4608 | 1.4608 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 8.4867 | 8.4867 | 8.4867 | 0.0 | 1.86 Other | | 0.5749 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6349 ave 6349 max 6349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306933 ave 306933 max 306933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306933 Ave neighs/atom = 153.466 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.965305080122, Press = -0.263467363711016 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair _mol TotEng Press Volume 19000 280.08314 -3160.3709 0 -3087.9999 -234.05827 135044.65 20000 271.23055 -3161.8871 0 -3091.8035 79.493693 134449.38 Loop time of 507.101 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 140.861 hours/ns, 1.972 timesteps/s 14.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.15 | 492.15 | 492.15 | 0.0 | 97.05 Neigh | 2.151 | 2.151 | 2.151 | 0.0 | 0.42 Comm | 1.5723 | 1.5723 | 1.5723 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 10.073 | 10.073 | 10.073 | 0.0 | 1.99 Other | | 1.153 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6352 ave 6352 max 6352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310271 ave 310271 max 310271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310271 Ave neighs/atom = 155.136 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.517443677204, Press = -0.892743195136854 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 271.23055 -3161.8871 0 -3091.8035 79.493693 134449.38 21000 267.94833 -3163.4018 0 -3094.1664 148.72382 134276.6 Loop time of 508.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.119 hours/ns, 1.968 timesteps/s 15.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.64 | 499.64 | 499.64 | 0.0 | 98.35 Neigh | 2.5495 | 2.5495 | 2.5495 | 0.0 | 0.50 Comm | 2.0841 | 2.0841 | 2.0841 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.8459 | 2.8459 | 2.8459 | 0.0 | 0.56 Other | | 0.9119 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6393 ave 6393 max 6393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 311166 ave 311166 max 311166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311166 Ave neighs/atom = 155.583 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.407280467474, Press = 0.313275726764152 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 267.94833 -3163.4018 0 -3094.1664 148.72382 134276.6 22000 277.28178 -3160.7891 0 -3089.142 -211.55108 134970.05 Loop time of 500.052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.903 hours/ns, 2.000 timesteps/s 15.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.04 | 489.04 | 489.04 | 0.0 | 97.80 Neigh | 2.0268 | 2.0268 | 2.0268 | 0.0 | 0.41 Comm | 1.2022 | 1.2022 | 1.2022 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 6.9645 | 6.9645 | 6.9645 | 0.0 | 1.39 Other | | 0.814 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6422 ave 6422 max 6422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310659 ave 310659 max 310659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310659 Ave neighs/atom = 155.329 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.400102271146, Press = -0.246808290478013 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 277.28178 -3160.7891 0 -3089.142 -211.55108 134970.05 23000 276.57098 -3159.6478 0 -3088.1844 103.38151 134496.52 Loop time of 493.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.105 hours/ns, 2.026 timesteps/s 15.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.59 | 485.59 | 485.59 | 0.0 | 98.38 Neigh | 2.2835 | 2.2835 | 2.2835 | 0.0 | 0.46 Comm | 1.6416 | 1.6416 | 1.6416 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 3.3539 | 3.3539 | 3.3539 | 0.0 | 0.68 Other | | 0.7127 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6309 ave 6309 max 6309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309260 ave 309260 max 309260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309260 Ave neighs/atom = 154.63 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.254436684187, Press = -0.897153425144121 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 276.57098 -3159.6478 0 -3088.1844 103.38151 134496.52 24000 279.16637 -3162.1676 0 -3090.0335 178.04503 134313.68 Loop time of 488.058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.572 hours/ns, 2.049 timesteps/s 15.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 480.14 | 480.14 | 480.14 | 0.0 | 98.38 Neigh | 1.8604 | 1.8604 | 1.8604 | 0.0 | 0.38 Comm | 1.4237 | 1.4237 | 1.4237 | 0.0 | 0.29 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 3.9174 | 3.9174 | 3.9174 | 0.0 | 0.80 Other | | 0.7176 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6323 ave 6323 max 6323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 309706 ave 309706 max 309706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309706 Ave neighs/atom = 154.853 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.288497872096, Press = 0.515825367929842 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 279.16637 -3162.1676 0 -3090.0335 178.04503 134313.68 25000 272.53125 -3161.8879 0 -3091.4683 -94.701153 134732.3 Loop time of 468.172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.185 ns/day, 130.048 hours/ns, 2.136 timesteps/s 16.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.87 | 459.87 | 459.87 | 0.0 | 98.23 Neigh | 1.7861 | 1.7861 | 1.7861 | 0.0 | 0.38 Comm | 1.4432 | 1.4432 | 1.4432 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 4.4945 | 4.4945 | 0.0 | 0.77 Other | | 0.8233 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6375 ave 6375 max 6375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306540 ave 306540 max 306540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306540 Ave neighs/atom = 153.27 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 332.97519569558, Press = 0.476355217227667 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 332.14139 -3144.7368 0 -3058.9144 195.29848 134983.41 26000 341.6094 -3143.5749 0 -3055.3061 108.94688 135219.59 Loop time of 450.58 on 1 procs for 1000 steps with 2000 atoms Performance: 0.192 ns/day, 125.161 hours/ns, 2.219 timesteps/s 16.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.49 | 443.49 | 443.49 | 0.0 | 98.43 Neigh | 2.1545 | 2.1545 | 2.1545 | 0.0 | 0.48 Comm | 1.4809 | 1.4809 | 1.4809 | 0.0 | 0.33 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.9482 | 2.9482 | 2.9482 | 0.0 | 0.65 Other | | 0.5022 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6346 ave 6346 max 6346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305599 ave 305599 max 305599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305599 Ave neighs/atom = 152.799 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.014491073843, Press = 0.61938124679291 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 341.6094 -3143.5749 0 -3055.3061 108.94688 135219.59 27000 330.40477 -3144.5973 0 -3059.2237 25.2423 135309.57 Loop time of 451.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.381 hours/ns, 2.215 timesteps/s 16.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.18 | 444.18 | 444.18 | 0.0 | 98.41 Neigh | 2.5204 | 2.5204 | 2.5204 | 0.0 | 0.56 Comm | 1.1655 | 1.1655 | 1.1655 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.798 | 2.798 | 2.798 | 0.0 | 0.62 Other | | 0.706 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6247 ave 6247 max 6247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303738 ave 303738 max 303738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303738 Ave neighs/atom = 151.869 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.103700939065, Press = 0.314557293286387 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 330.40477 -3144.5973 0 -3059.2237 25.2423 135309.57 28000 342.90598 -3146.3342 0 -3057.7304 -116.33529 135527.47 Loop time of 451.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.488 hours/ns, 2.214 timesteps/s 16.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.75 | 443.75 | 443.75 | 0.0 | 98.23 Neigh | 2.8133 | 2.8133 | 2.8133 | 0.0 | 0.62 Comm | 1.0278 | 1.0278 | 1.0278 | 0.0 | 0.23 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 3.479 | 3.479 | 3.479 | 0.0 | 0.77 Other | | 0.6886 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6308 ave 6308 max 6308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304466 ave 304466 max 304466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304466 Ave neighs/atom = 152.233 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.005173032116, Press = 0.339509141063853 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 342.90598 -3146.3342 0 -3057.7304 -116.33529 135527.47 29000 326.3125 -3140.9305 0 -3056.6143 -61.714774 135545.94 Loop time of 435.758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 121.044 hours/ns, 2.295 timesteps/s 17.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.22 | 428.22 | 428.22 | 0.0 | 98.27 Neigh | 2.1286 | 2.1286 | 2.1286 | 0.0 | 0.49 Comm | 1.1791 | 1.1791 | 1.1791 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 3.8469 | 3.8469 | 3.8469 | 0.0 | 0.88 Other | | 0.3853 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6296 ave 6296 max 6296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304056 ave 304056 max 304056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304056 Ave neighs/atom = 152.028 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.051108346868, Press = 0.288646931455191 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 326.3125 -3140.9305 0 -3056.6143 -61.714774 135545.94 30000 328.31042 -3144.0542 0 -3059.2217 -89.054403 135507.06 Loop time of 481.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.700 hours/ns, 2.078 timesteps/s 15.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 469.93 | 469.93 | 469.93 | 0.0 | 97.63 Neigh | 2.9889 | 2.9889 | 2.9889 | 0.0 | 0.62 Comm | 2.725 | 2.725 | 2.725 | 0.0 | 0.57 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 4.1189 | 4.1189 | 4.1189 | 0.0 | 0.86 Other | | 1.555 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6284 ave 6284 max 6284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305073 ave 305073 max 305073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305073 Ave neighs/atom = 152.536 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.036556314563, Press = 0.643054313500248 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 328.31042 -3144.0542 0 -3059.2217 -89.054403 135507.06 31000 333.13764 -3143.8541 0 -3057.7743 -183.16463 135670.25 Loop time of 516.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.500 hours/ns, 1.936 timesteps/s 14.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.53 | 507.53 | 507.53 | 0.0 | 98.24 Neigh | 2.7752 | 2.7752 | 2.7752 | 0.0 | 0.54 Comm | 2.0511 | 2.0511 | 2.0511 | 0.0 | 0.40 Output | 0.022416 | 0.022416 | 0.022416 | 0.0 | 0.00 Modify | 3.4636 | 3.4636 | 3.4636 | 0.0 | 0.67 Other | | 0.7552 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6333 ave 6333 max 6333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306364 ave 306364 max 306364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306364 Ave neighs/atom = 153.182 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.035796485612, Press = 0.65292895138743 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 333.13764 -3143.8541 0 -3057.7743 -183.16463 135670.25 32000 332.63824 -3143.7577 0 -3057.8069 -213.1437 135721.78 Loop time of 507.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 140.843 hours/ns, 1.972 timesteps/s 14.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 497.92 | 497.92 | 497.92 | 0.0 | 98.20 Neigh | 3.0868 | 3.0868 | 3.0868 | 0.0 | 0.61 Comm | 1.6838 | 1.6838 | 1.6838 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.8115 | 3.8115 | 3.8115 | 0.0 | 0.75 Other | | 0.5301 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6300 ave 6300 max 6300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306184 ave 306184 max 306184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306184 Ave neighs/atom = 153.092 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.060453606269, Press = 0.648166478710449 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 332.63824 -3143.7577 0 -3057.8069 -213.1437 135721.78 33000 336.97121 -3146.5965 0 -3059.5262 -174.31051 135594.45 Loop time of 506.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.621 hours/ns, 1.975 timesteps/s 14.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.7 | 496.7 | 496.7 | 0.0 | 98.12 Neigh | 3.0993 | 3.0993 | 3.0993 | 0.0 | 0.61 Comm | 1.7499 | 1.7499 | 1.7499 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.7969 | 3.7969 | 3.7969 | 0.0 | 0.75 Other | | 0.8923 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6251 ave 6251 max 6251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304177 ave 304177 max 304177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304177 Ave neighs/atom = 152.089 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.08556471793, Press = 0.425538535112061 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 336.97121 -3146.5965 0 -3059.5262 -174.31051 135594.45 34000 339.77645 -3145.6811 0 -3057.8859 -93.351215 135469.49 Loop time of 512.845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.457 hours/ns, 1.950 timesteps/s 14.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.66 | 503.66 | 503.66 | 0.0 | 98.21 Neigh | 3.339 | 3.339 | 3.339 | 0.0 | 0.65 Comm | 0.99681 | 0.99681 | 0.99681 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.6176 | 3.6176 | 3.6176 | 0.0 | 0.71 Other | | 1.233 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6305 ave 6305 max 6305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305566 ave 305566 max 305566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305566 Ave neighs/atom = 152.783 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.002521083796, Press = 0.414478305263771 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 339.77645 -3145.6811 0 -3057.8859 -93.351215 135469.49 35000 328.2999 -3148.0201 0 -3063.1903 -79.40937 135349.48 Loop time of 495.457 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.627 hours/ns, 2.018 timesteps/s 15.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.12 | 486.12 | 486.12 | 0.0 | 98.11 Neigh | 2.4546 | 2.4546 | 2.4546 | 0.0 | 0.50 Comm | 2.0529 | 2.0529 | 2.0529 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.5276 | 3.5276 | 3.5276 | 0.0 | 0.71 Other | | 1.307 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6323 ave 6323 max 6323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305735 ave 305735 max 305735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305735 Ave neighs/atom = 152.868 Neighbor list builds = 5 Dangerous builds = 0 135345.277754463 ALL DONE Total wall time: 4:39:48