LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.03446 5.03446 5.03446 Created orthogonal box = (0 0 0) to (50.3446 50.3446 50.3446) 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 = 18.9421 ghost atom cutoff = 18.9421 binsize = 9.47105, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.833 | 5.833 | 5.833 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -3487.934 0 -3417.3545 590.79501 127602.44 1000 293.52624 -3409.6462 0 -3333.8016 -199.71264 130863.75 Loop time of 1066.8 on 1 procs for 1000 steps with 2000 atoms Performance: 0.081 ns/day, 296.332 hours/ns, 0.937 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 | 1057.2 | 1057.2 | 1057.2 | 0.0 | 99.10 Neigh | 3.562 | 3.562 | 3.562 | 0.0 | 0.33 Comm | 2.4143 | 2.4143 | 2.4143 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3418 | 2.3418 | 2.3418 | 0.0 | 0.22 Other | | 1.323 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 596900 ave 596900 max 596900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596900 Ave neighs/atom = 298.45 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 293.52624 -3409.6462 0 -3333.8016 -199.71264 130863.75 2000 273.85504 -3410.9261 0 -3340.1644 131.83724 130287.91 Loop time of 1017.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.085 ns/day, 282.512 hours/ns, 0.983 timesteps/s 15.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1007.2 | 1007.2 | 1007.2 | 0.0 | 99.04 Neigh | 4.12 | 4.12 | 4.12 | 0.0 | 0.41 Comm | 2.0986 | 2.0986 | 2.0986 | 0.0 | 0.21 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 2.6016 | 2.6016 | 2.6016 | 0.0 | 0.26 Other | | 0.9896 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 597440 ave 597440 max 597440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597440 Ave neighs/atom = 298.72 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 273.85504 -3410.9261 0 -3340.1644 131.83724 130287.91 3000 280.61443 -3415.3054 0 -3342.7971 -74.113854 130481.34 Loop time of 999.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.086 ns/day, 277.527 hours/ns, 1.001 timesteps/s 15.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 989.13 | 989.13 | 989.13 | 0.0 | 99.00 Neigh | 2.8477 | 2.8477 | 2.8477 | 0.0 | 0.29 Comm | 2.8676 | 2.8676 | 2.8676 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 3.212 | 3.212 | 3.212 | 0.0 | 0.32 Other | | 1.037 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 594804 ave 594804 max 594804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594804 Ave neighs/atom = 297.402 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) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 280.61443 -3415.3054 0 -3342.7971 -74.113854 130481.34 4000 272.20916 -3419.3431 0 -3349.0067 -17.734425 130267.06 Loop time of 1061.39 on 1 procs for 1000 steps with 2000 atoms Performance: 0.081 ns/day, 294.830 hours/ns, 0.942 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 | 1050.3 | 1050.3 | 1050.3 | 0.0 | 98.95 Neigh | 3.595 | 3.595 | 3.595 | 0.0 | 0.34 Comm | 1.9369 | 1.9369 | 1.9369 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 4.9385 | 4.9385 | 4.9385 | 0.0 | 0.47 Other | | 0.6217 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 595522 ave 595522 max 595522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595522 Ave neighs/atom = 297.761 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) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 272.20916 -3419.3431 0 -3349.0067 -17.734425 130267.06 5000 273.79089 -3418.2708 0 -3347.5257 55.985614 130184.56 Loop time of 991.232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.087 ns/day, 275.342 hours/ns, 1.009 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 | 982.63 | 982.63 | 982.63 | 0.0 | 99.13 Neigh | 3.013 | 3.013 | 3.013 | 0.0 | 0.30 Comm | 1.4687 | 1.4687 | 1.4687 | 0.0 | 0.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 3.7043 | 3.7043 | 3.7043 | 0.0 | 0.37 Other | | 0.4141 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 593772 ave 593772 max 593772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593772 Ave neighs/atom = 296.886 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.716391817455, Press = 63.7435791082734 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 273.79089 -3418.2708 0 -3347.5257 55.985614 130184.56 6000 271.6756 -3416.0079 0 -3345.8094 -197.70095 130607.43 Loop time of 996.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.087 ns/day, 276.679 hours/ns, 1.004 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 | 986.11 | 986.11 | 986.11 | 0.0 | 99.00 Neigh | 3.5085 | 3.5085 | 3.5085 | 0.0 | 0.35 Comm | 2.73 | 2.73 | 2.73 | 0.0 | 0.27 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 2.6714 | 2.6714 | 2.6714 | 0.0 | 0.27 Other | | 1.026 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 597178 ave 597178 max 597178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597178 Ave neighs/atom = 298.589 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 272.321123300595, Press = 0.723225227240873 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 271.6756 -3416.0079 0 -3345.8094 -197.70095 130607.43 7000 283.38903 -3415.6855 0 -3342.4603 356.45524 129864.68 Loop time of 917.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.094 ns/day, 254.946 hours/ns, 1.090 timesteps/s 16.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 906.74 | 906.74 | 906.74 | 0.0 | 98.79 Neigh | 3.5321 | 3.5321 | 3.5321 | 0.0 | 0.38 Comm | 3.4153 | 3.4153 | 3.4153 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.2637 | 3.2637 | 3.2637 | 0.0 | 0.36 Other | | 0.8542 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 594866 ave 594866 max 594866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594866 Ave neighs/atom = 297.433 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.030213103533, Press = 2.71329378401401 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 283.38903 -3415.6855 0 -3342.4603 356.45524 129864.68 8000 271.93894 -3414.5844 0 -3344.3179 -327.13081 130832.99 Loop time of 890.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 247.468 hours/ns, 1.122 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 | 880.84 | 880.84 | 880.84 | 0.0 | 98.87 Neigh | 3.226 | 3.226 | 3.226 | 0.0 | 0.36 Comm | 1.8463 | 1.8463 | 1.8463 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.4279 | 3.4279 | 3.4279 | 0.0 | 0.38 Other | | 1.547 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 597313 ave 597313 max 597313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597313 Ave neighs/atom = 298.656 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 272.510719618628, Press = 2.54381396496546 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 308.54548 -3404.654 0 -3324.9286 -268.89365 131134.89 9000 310.64066 -3404.6719 0 -3324.4051 -226.20592 131080.62 Loop time of 900.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 250.066 hours/ns, 1.111 timesteps/s 17.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 886.68 | 886.68 | 886.68 | 0.0 | 98.49 Neigh | 4.0957 | 4.0957 | 4.0957 | 0.0 | 0.45 Comm | 2.6202 | 2.6202 | 2.6202 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 5.9675 | 5.9675 | 5.9675 | 0.0 | 0.66 Other | | 0.8703 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591967 ave 591967 max 591967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591967 Ave neighs/atom = 295.983 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.50952594179, Press = -2.46059201386156 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 310.64066 -3404.6719 0 -3324.4051 -226.20592 131080.62 10000 308.46023 -3404.9002 0 -3325.1968 116.79711 130547.33 Loop time of 1000.94 on 1 procs for 1000 steps with 2000 atoms Performance: 0.086 ns/day, 278.039 hours/ns, 0.999 timesteps/s 15.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 986.78 | 986.78 | 986.78 | 0.0 | 98.59 Neigh | 4.8009 | 4.8009 | 4.8009 | 0.0 | 0.48 Comm | 2.1096 | 2.1096 | 2.1096 | 0.0 | 0.21 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 5.9405 | 5.9405 | 5.9405 | 0.0 | 0.59 Other | | 1.309 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 594929 ave 594929 max 594929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594929 Ave neighs/atom = 297.464 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.793569059127, Press = -2.05240585321028 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 308.46023 -3404.9002 0 -3325.1968 116.79711 130547.33 11000 315.38134 -3408.1039 0 -3326.6122 121.94917 130506.71 Loop time of 1045.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.083 ns/day, 290.491 hours/ns, 0.956 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 | 1028 | 1028 | 1028 | 0.0 | 98.30 Neigh | 5.2733 | 5.2733 | 5.2733 | 0.0 | 0.50 Comm | 2.5332 | 2.5332 | 2.5332 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 9.3092 | 9.3092 | 9.3092 | 0.0 | 0.89 Other | | 0.692 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 594406 ave 594406 max 594406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594406 Ave neighs/atom = 297.203 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.832420478768, Press = 0.32246191682388 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 315.38134 -3408.1039 0 -3326.6122 121.94917 130506.71 12000 314.12088 -3404.915 0 -3323.7489 -50.201035 130818.53 Loop time of 995.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.087 ns/day, 276.552 hours/ns, 1.004 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 | 984.78 | 984.78 | 984.78 | 0.0 | 98.91 Neigh | 4.2418 | 4.2418 | 4.2418 | 0.0 | 0.43 Comm | 1.2923 | 1.2923 | 1.2923 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 4.0763 | 4.0763 | 4.0763 | 0.0 | 0.41 Other | | 1.193 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 593920 ave 593920 max 593920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593920 Ave neighs/atom = 296.96 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.896730900989, Press = 0.854688401044217 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 314.12088 -3404.915 0 -3323.7489 -50.201035 130818.53 13000 304.35659 -3406.0759 0 -3327.4329 -138.85332 130881.39 Loop time of 932.203 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 258.945 hours/ns, 1.073 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 | 922.87 | 922.87 | 922.87 | 0.0 | 99.00 Neigh | 3.526 | 3.526 | 3.526 | 0.0 | 0.38 Comm | 2.0165 | 2.0165 | 2.0165 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.448 | 3.448 | 3.448 | 0.0 | 0.37 Other | | 0.3455 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 593721 ave 593721 max 593721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593721 Ave neighs/atom = 296.861 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.898177991294, Press = -0.805045135025348 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 304.35659 -3406.0759 0 -3327.4329 -138.85332 130881.39 14000 313.83458 -3406.1959 0 -3325.1039 209.01034 130421.81 Loop time of 924.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 256.867 hours/ns, 1.081 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 | 913.92 | 913.92 | 913.92 | 0.0 | 98.83 Neigh | 4.0644 | 4.0644 | 4.0644 | 0.0 | 0.44 Comm | 2.3289 | 2.3289 | 2.3289 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.2793 | 3.2793 | 3.2793 | 0.0 | 0.35 Other | | 1.124 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 594135 ave 594135 max 594135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594135 Ave neighs/atom = 297.067 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.651885235677, Press = -1.26982179889529 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 313.83458 -3406.1959 0 -3325.1039 209.01034 130421.81 15000 298.34956 -3405.0526 0 -3327.9618 439.15691 130070.18 Loop time of 1068.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.081 ns/day, 296.898 hours/ns, 0.936 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 | 1054.9 | 1054.9 | 1054.9 | 0.0 | 98.70 Neigh | 6.3728 | 6.3728 | 6.3728 | 0.0 | 0.60 Comm | 3.218 | 3.218 | 3.218 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.6392 | 3.6392 | 3.6392 | 0.0 | 0.34 Other | | 0.6834 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 597433 ave 597433 max 597433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597433 Ave neighs/atom = 298.716 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.577346210945, Press = 1.00971782009644 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 298.34956 -3405.0526 0 -3327.9618 439.15691 130070.18 16000 307.05395 -3404.178 0 -3324.838 -32.746616 130787.98 Loop time of 1052.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.082 ns/day, 292.402 hours/ns, 0.950 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 | 1040.5 | 1040.5 | 1040.5 | 0.0 | 98.85 Neigh | 4.4818 | 4.4818 | 4.4818 | 0.0 | 0.43 Comm | 3.5011 | 3.5011 | 3.5011 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 3.3041 | 3.3041 | 3.3041 | 0.0 | 0.31 Other | | 0.8535 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 592988 ave 592988 max 592988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592988 Ave neighs/atom = 296.494 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.623408530761, Press = 0.784186294434129 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 307.05395 -3404.178 0 -3324.838 -32.746616 130787.98 17000 320.16676 -3402.2677 0 -3319.5395 -140.13885 131037.89 Loop time of 1024.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.084 ns/day, 284.674 hours/ns, 0.976 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 | 1013.1 | 1013.1 | 1013.1 | 0.0 | 98.86 Neigh | 4.1202 | 4.1202 | 4.1202 | 0.0 | 0.40 Comm | 2.3381 | 2.3381 | 2.3381 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 4.2781 | 4.2781 | 4.2781 | 0.0 | 0.42 Other | | 0.9698 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 592252 ave 592252 max 592252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592252 Ave neighs/atom = 296.126 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.892704133259, Press = -0.278490041509589 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 320.16676 -3402.2677 0 -3319.5395 -140.13885 131037.89 18000 315.57337 -3403.7846 0 -3322.2433 53.323886 130706.09 Loop time of 1101.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.078 ns/day, 305.861 hours/ns, 0.908 timesteps/s 14.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1089.2 | 1089.2 | 1089.2 | 0.0 | 98.92 Neigh | 4.6951 | 4.6951 | 4.6951 | 0.0 | 0.43 Comm | 2.2836 | 2.2836 | 2.2836 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.2167 | 3.2167 | 3.2167 | 0.0 | 0.29 Other | | 1.726 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 593689 ave 593689 max 593689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593689 Ave neighs/atom = 296.844 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.827189251469, Press = -0.297798280906112 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 315.57337 -3403.7846 0 -3322.2433 53.323886 130706.09 19000 315.65295 -3402.7043 0 -3321.1424 316.64598 130352.03 Loop time of 1081.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.080 ns/day, 300.530 hours/ns, 0.924 timesteps/s 14.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1067.6 | 1067.6 | 1067.6 | 0.0 | 98.67 Neigh | 4.9487 | 4.9487 | 4.9487 | 0.0 | 0.46 Comm | 1.9824 | 1.9824 | 1.9824 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 6.2315 | 6.2315 | 6.2315 | 0.0 | 0.58 Other | | 1.184 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 595851 ave 595851 max 595851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595851 Ave neighs/atom = 297.925 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.055095587367, Press = 0.594540051437769 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 315.65295 -3402.7043 0 -3321.1424 316.64598 130352.03 20000 303.36181 -3404.2761 0 -3325.8901 -55.461215 130810.59 Loop time of 1056.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.082 ns/day, 293.438 hours/ns, 0.947 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 | 1042.7 | 1042.7 | 1042.7 | 0.0 | 98.71 Neigh | 4.8686 | 4.8686 | 4.8686 | 0.0 | 0.46 Comm | 1.5597 | 1.5597 | 1.5597 | 0.0 | 0.15 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 6.3807 | 6.3807 | 6.3807 | 0.0 | 0.60 Other | | 0.8356 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 597178 ave 597178 max 597178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597178 Ave neighs/atom = 298.589 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 312.984314636048, Press = 1.37420705714088 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 303.36181 -3404.2761 0 -3325.8901 -55.461215 130810.59 21000 313.59925 -3402.2787 0 -3321.2474 -160.87702 131052.6 Loop time of 1028.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.084 ns/day, 285.771 hours/ns, 0.972 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 | 1017.1 | 1017.1 | 1017.1 | 0.0 | 98.87 Neigh | 4.61 | 4.61 | 4.61 | 0.0 | 0.45 Comm | 1.758 | 1.758 | 1.758 | 0.0 | 0.17 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 3.9757 | 3.9757 | 3.9757 | 0.0 | 0.39 Other | | 1.326 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 594857 ave 594857 max 594857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594857 Ave neighs/atom = 297.428 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.122885609151, Press = 0.444967050811317 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 313.59925 -3402.2787 0 -3321.2474 -160.87702 131052.6 22000 309.07699 -3403.9146 0 -3324.0519 -46.306872 130833.45 Loop time of 1048.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.082 ns/day, 291.308 hours/ns, 0.954 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 | 1032.7 | 1032.7 | 1032.7 | 0.0 | 98.47 Neigh | 4.7594 | 4.7594 | 4.7594 | 0.0 | 0.45 Comm | 5.8295 | 5.8295 | 5.8295 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 4.3233 | 4.3233 | 4.3233 | 0.0 | 0.41 Other | | 1.104 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogin Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 596710 ave 596710 max 596710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596710 Ave neighs/atom = 298.355 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.447132172938, Press = -0.140139900223019 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 290.6536 -3411.0412 0 -3335.939 214.06855 130202.57 23000 290.58911 -3406.7509 0 -3331.6652 -240.8673 130975.1 Loop time of 936.456 on 1 procs for 1000 steps with 2000 atoms Performance: 0.092 ns/day, 260.127 hours/ns, 1.068 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 | 925.94 | 925.94 | 925.94 | 0.0 | 98.88 Neigh | 3.6248 | 3.6248 | 3.6248 | 0.0 | 0.39 Comm | 2.2267 | 2.2267 | 2.2267 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 3.9257 | 3.9257 | 3.9257 | 0.0 | 0.42 Other | | 0.7359 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 597232 ave 597232 max 597232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597232 Ave neighs/atom = 298.616 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.417630153867, Press = -0.395623535280869 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 290.58911 -3406.7509 0 -3331.6652 -240.8673 130975.1 24000 294.50393 -3409.065 0 -3332.9679 42.025991 130511.26 Loop time of 965.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.089 ns/day, 268.158 hours/ns, 1.036 timesteps/s 16.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 954.67 | 954.67 | 954.67 | 0.0 | 98.89 Neigh | 3.2616 | 3.2616 | 3.2616 | 0.0 | 0.34 Comm | 1.8158 | 1.8158 | 1.8158 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 4.5647 | 4.5647 | 4.5647 | 0.0 | 0.47 Other | | 1.056 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 595294 ave 595294 max 595294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595294 Ave neighs/atom = 297.647 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.469497986903, Press = -1.23960474793104 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 294.50393 -3409.065 0 -3332.9679 42.025991 130511.26 25000 299.61653 -3409.8471 0 -3332.4289 78.220982 130458.01 Loop time of 928.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 257.875 hours/ns, 1.077 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 | 917.85 | 917.85 | 917.85 | 0.0 | 98.87 Neigh | 4.0918 | 4.0918 | 4.0918 | 0.0 | 0.44 Comm | 0.72018 | 0.72018 | 0.72018 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.7021 | 4.7021 | 4.7021 | 0.0 | 0.51 Other | | 0.9886 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 593894 ave 593894 max 593894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593894 Ave neighs/atom = 296.947 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.489066102473, Press = -0.514569866680698 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 299.61653 -3409.8471 0 -3332.4289 78.220982 130458.01 26000 288.05848 -3409.5655 0 -3335.1337 -67.261106 130648.84 Loop time of 946.632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.091 ns/day, 262.953 hours/ns, 1.056 timesteps/s 16.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 924.48 | 924.48 | 924.48 | 0.0 | 97.66 Neigh | 3.4346 | 3.4346 | 3.4346 | 0.0 | 0.36 Comm | 1.877 | 1.877 | 1.877 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 15.68 | 15.68 | 15.68 | 0.0 | 1.66 Other | | 1.16 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 594517 ave 594517 max 594517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594517 Ave neighs/atom = 297.259 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.403346154347, Press = -0.464184518788055 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 288.05848 -3409.5655 0 -3335.1337 -67.261106 130648.84 27000 295.64591 -3410.8169 0 -3334.4247 -12.475117 130547.25 Loop time of 902.472 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 250.687 hours/ns, 1.108 timesteps/s 17.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 892.28 | 892.28 | 892.28 | 0.0 | 98.87 Neigh | 4.3717 | 4.3717 | 4.3717 | 0.0 | 0.48 Comm | 1.8001 | 1.8001 | 1.8001 | 0.0 | 0.20 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.287 | 3.287 | 3.287 | 0.0 | 0.36 Other | | 0.7318 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 593527 ave 593527 max 593527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593527 Ave neighs/atom = 296.764 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.40364734405, Press = -0.850651626422523 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 295.64591 -3410.8169 0 -3334.4247 -12.475117 130547.25 28000 294.05503 -3412.1179 0 -3336.1367 222.27197 130171.31 Loop time of 880.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.098 ns/day, 244.599 hours/ns, 1.136 timesteps/s 17.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 872.26 | 872.26 | 872.26 | 0.0 | 99.06 Neigh | 3.4823 | 3.4823 | 3.4823 | 0.0 | 0.40 Comm | 2.714 | 2.714 | 2.714 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.7718 | 1.7718 | 1.7718 | 0.0 | 0.20 Other | | 0.3248 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 593176 ave 593176 max 593176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593176 Ave neighs/atom = 296.588 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.380015866037, Press = -0.22292673592024 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 294.05503 -3412.1179 0 -3336.1367 222.27197 130171.31 29000 295.7167 -3408.6509 0 -3332.2403 -273.15991 130980.61 Loop time of 841.473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.103 ns/day, 233.742 hours/ns, 1.188 timesteps/s 18.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 833 | 833 | 833 | 0.0 | 98.99 Neigh | 3.2714 | 3.2714 | 3.2714 | 0.0 | 0.39 Comm | 1.6761 | 1.6761 | 1.6761 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 3.1172 | 3.1172 | 3.1172 | 0.0 | 0.37 Other | | 0.4093 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 597119 ave 597119 max 597119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597119 Ave neighs/atom = 298.56 Neighbor list builds = 5 Dangerous builds = 0 130557.339507699 ALL DONE Total wall time: 7:57:12