LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 9 9 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -14098.271 0 -13926.062 3894.4739 47230.976 1000 345.12652 -13915.493 0 -13737.093 561.13952 48142.931 Loop time of 19.4477 on 1 procs for 1000 steps with 4000 atoms Performance: 4.443 ns/day, 5.402 hours/ns, 51.420 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.177 | 19.177 | 19.177 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061721 | 0.061721 | 0.061721 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1903 | 0.1903 | 0.1903 | 0.0 | 0.98 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557552 ave 557552 max 557552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557552 Ave neighs/atom = 139.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 345.12652 -13915.493 0 -13737.093 561.13952 48142.931 2000 329.02729 -13924.727 0 -13754.649 -196.00362 48123.048 Loop time of 21.5658 on 1 procs for 1000 steps with 4000 atoms Performance: 4.006 ns/day, 5.991 hours/ns, 46.370 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.306 | 21.306 | 21.306 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035168 | 0.035168 | 0.035168 | 0.0 | 0.16 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20503 | 0.20503 | 0.20503 | 0.0 | 0.95 Other | | 0.01994 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556190 ave 556190 max 556190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556190 Ave neighs/atom = 139.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 329.02729 -13924.727 0 -13754.649 -196.00362 48123.048 3000 343.59583 -13920.794 0 -13743.185 -471.92523 48154.583 Loop time of 24.2134 on 1 procs for 1000 steps with 4000 atoms Performance: 3.568 ns/day, 6.726 hours/ns, 41.299 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.823 | 23.823 | 23.823 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080983 | 0.080983 | 0.080983 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.24651 | 0.24651 | 0.24651 | 0.0 | 1.02 Other | | 0.06279 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556712 ave 556712 max 556712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556712 Ave neighs/atom = 139.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 343.59583 -13920.794 0 -13743.185 -471.92523 48154.583 4000 329.49161 -13924.188 0 -13753.87 -193.96476 48122.082 Loop time of 23.3553 on 1 procs for 1000 steps with 4000 atoms Performance: 3.699 ns/day, 6.488 hours/ns, 42.817 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.018 | 23.018 | 23.018 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079925 | 0.079925 | 0.079925 | 0.0 | 0.34 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.21009 | 0.21009 | 0.21009 | 0.0 | 0.90 Other | | 0.04714 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555959 ave 555959 max 555959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555959 Ave neighs/atom = 138.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 329.49161 -13924.188 0 -13753.87 -193.96476 48122.082 5000 339.32921 -13918.725 0 -13743.322 -15.22598 48145.453 Loop time of 18.8426 on 1 procs for 1000 steps with 4000 atoms Performance: 4.585 ns/day, 5.234 hours/ns, 53.071 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.564 | 18.564 | 18.564 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049154 | 0.049154 | 0.049154 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21089 | 0.21089 | 0.21089 | 0.0 | 1.12 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556135 ave 556135 max 556135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556135 Ave neighs/atom = 139.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.969075089626, Press = -378.666822723206 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 339.32921 -13918.725 0 -13743.322 -15.22598 48145.453 6000 332.18227 -13921.928 0 -13750.219 1052.1188 48089.116 Loop time of 21.859 on 1 procs for 1000 steps with 4000 atoms Performance: 3.953 ns/day, 6.072 hours/ns, 45.748 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.575 | 21.575 | 21.575 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034499 | 0.034499 | 0.034499 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20601 | 0.20601 | 0.20601 | 0.0 | 0.94 Other | | 0.04336 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555876 ave 555876 max 555876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555876 Ave neighs/atom = 138.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.65957485228, Press = -69.5486924183153 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 332.18227 -13921.928 0 -13750.219 1052.1188 48089.116 7000 335.67142 -13917.44 0 -13743.928 2480.2194 48062.025 Loop time of 23.7865 on 1 procs for 1000 steps with 4000 atoms Performance: 3.632 ns/day, 6.607 hours/ns, 42.041 timesteps/s 59.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.477 | 23.477 | 23.477 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050546 | 0.050546 | 0.050546 | 0.0 | 0.21 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.22484 | 0.22484 | 0.22484 | 0.0 | 0.95 Other | | 0.03441 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556724 ave 556724 max 556724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556724 Ave neighs/atom = 139.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.226009504882, Press = -27.2617824140321 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 335.67142 -13917.44 0 -13743.928 2480.2194 48062.025 8000 340.3087 -13928.51 0 -13752.6 1115.6536 48060.038 Loop time of 20.3371 on 1 procs for 1000 steps with 4000 atoms Performance: 4.248 ns/day, 5.649 hours/ns, 49.171 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.007 | 20.007 | 20.007 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066288 | 0.066288 | 0.066288 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23193 | 0.23193 | 0.23193 | 0.0 | 1.14 Other | | 0.03164 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556737 ave 556737 max 556737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556737 Ave neighs/atom = 139.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123421467922, Press = 22.1781646602365 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 310.72831 -13934.076 0 -13773.457 -504.59718 48083.416 9000 313.59445 -13931.293 0 -13769.193 -1695.0189 48139.137 Loop time of 20.4928 on 1 procs for 1000 steps with 4000 atoms Performance: 4.216 ns/day, 5.692 hours/ns, 48.798 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.279 | 20.279 | 20.279 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0617 | 0.0617 | 0.0617 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13378 | 0.13378 | 0.13378 | 0.0 | 0.65 Other | | 0.01805 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557175 ave 557175 max 557175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557175 Ave neighs/atom = 139.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.693871317242, Press = -4.74861168312056 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 313.59445 -13931.293 0 -13769.193 -1695.0189 48139.137 10000 313.7356 -13932.121 0 -13769.948 658.60889 48049.784 Loop time of 23.754 on 1 procs for 1000 steps with 4000 atoms Performance: 3.637 ns/day, 6.598 hours/ns, 42.098 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.403 | 23.403 | 23.403 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084897 | 0.084897 | 0.084897 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23131 | 0.23131 | 0.23131 | 0.0 | 0.97 Other | | 0.03455 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556259 ave 556259 max 556259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556259 Ave neighs/atom = 139.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762144574532, Press = -4.10234010914939 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 313.7356 -13932.121 0 -13769.948 658.60889 48049.784 11000 319.74118 -13927.177 0 -13761.899 424.12319 48082.391 Loop time of 22.1595 on 1 procs for 1000 steps with 4000 atoms Performance: 3.899 ns/day, 6.155 hours/ns, 45.127 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 | 21.921 | 21.921 | 21.921 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067591 | 0.067591 | 0.067591 | 0.0 | 0.31 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.67 Other | | 0.02305 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556951 ave 556951 max 556951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556951 Ave neighs/atom = 139.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.072592965288, Press = 1.35279658159894 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 319.74118 -13927.177 0 -13761.899 424.12319 48082.391 12000 314.24793 -13933.126 0 -13770.688 -1055.0416 48110.09 Loop time of 18.3464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.709 ns/day, 5.096 hours/ns, 54.507 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.137 | 18.137 | 18.137 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033545 | 0.033545 | 0.033545 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.86 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556692 ave 556692 max 556692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556692 Ave neighs/atom = 139.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.245255470632, Press = 1.39867217238358 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 314.24793 -13933.126 0 -13770.688 -1055.0416 48110.09 13000 318.77737 -13929.081 0 -13764.301 -1116.8082 48131.859 Loop time of 18.3679 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.443 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.105 | 18.105 | 18.105 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073636 | 0.073636 | 0.073636 | 0.0 | 0.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17171 | 0.17171 | 0.17171 | 0.0 | 0.93 Other | | 0.01802 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556852 ave 556852 max 556852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556852 Ave neighs/atom = 139.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409723924217, Press = -3.58516510914004 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 318.77737 -13929.081 0 -13764.301 -1116.8082 48131.859 14000 316.29862 -13932.695 0 -13769.197 1593.8672 48016.954 Loop time of 19.1779 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.327 hours/ns, 52.143 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.944 | 18.944 | 18.944 | 0.0 | 0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061433 | 0.061433 | 0.061433 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17595 | 0.17595 | 0.17595 | 0.0 | 0.89 Other | | 0.02284 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555547 ave 555547 max 555547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555547 Ave neighs/atom = 138.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.212226003297, Press = -8.87438963204183 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 333.19349 -13917.651 0 -13745.42 -1526.8394 48201.765 15000 331.10524 -13917.827 0 -13746.675 368.95238 48130.895 Loop time of 17.2097 on 1 procs for 1000 steps with 4000 atoms Performance: 5.020 ns/day, 4.780 hours/ns, 58.107 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.919 | 16.919 | 16.919 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073115 | 0.073115 | 0.073115 | 0.0 | 0.42 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.19908 | 0.19908 | 0.19908 | 0.0 | 1.16 Other | | 0.01807 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555624 ave 555624 max 555624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555624 Ave neighs/atom = 138.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078019728495, Press = -6.80446888110112 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 331.10524 -13917.827 0 -13746.675 368.95238 48130.895 16000 327.94493 -13923.196 0 -13753.678 792.75534 48092.21 Loop time of 20.2431 on 1 procs for 1000 steps with 4000 atoms Performance: 4.268 ns/day, 5.623 hours/ns, 49.400 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.04 | 20.04 | 20.04 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032535 | 0.032535 | 0.032535 | 0.0 | 0.16 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.75 Other | | 0.0182 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556081 ave 556081 max 556081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556081 Ave neighs/atom = 139.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927800979933, Press = -3.08598990888721 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 327.94493 -13923.196 0 -13753.678 792.75534 48092.21 17000 334.65216 -13921.373 0 -13748.388 386.77074 48117.223 Loop time of 22.234 on 1 procs for 1000 steps with 4000 atoms Performance: 3.886 ns/day, 6.176 hours/ns, 44.976 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.93 | 21.93 | 21.93 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042903 | 0.042903 | 0.042903 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24181 | 0.24181 | 0.24181 | 0.0 | 1.09 Other | | 0.0193 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556578 ave 556578 max 556578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556578 Ave neighs/atom = 139.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004374134081, Press = -1.97155160835948 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 334.65216 -13921.373 0 -13748.388 386.77074 48117.223 18000 339.84042 -13923.023 0 -13747.356 -560.45847 48145.564 Loop time of 17.7464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.869 ns/day, 4.930 hours/ns, 56.349 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.489 | 17.489 | 17.489 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058454 | 0.058454 | 0.058454 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16703 | 0.16703 | 0.16703 | 0.0 | 0.94 Other | | 0.03214 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556205 ave 556205 max 556205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556205 Ave neighs/atom = 139.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98901052414, Press = -1.79554026584012 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 339.84042 -13923.023 0 -13747.356 -560.45847 48145.564 19000 337.86932 -13919.863 0 -13745.215 352.04037 48126.398 Loop time of 16.7945 on 1 procs for 1000 steps with 4000 atoms Performance: 5.145 ns/day, 4.665 hours/ns, 59.543 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.559 | 16.559 | 16.559 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03207 | 0.03207 | 0.03207 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18538 | 0.18538 | 0.18538 | 0.0 | 1.10 Other | | 0.01824 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556146 ave 556146 max 556146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556146 Ave neighs/atom = 139.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121502136991, Press = -2.31921069691384 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Perr MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 255.48862 -13966.44 0 -13834.375 830.24962 47869.913 20000 251.99843 -13964.736 0 -13834.475 1071.1008 47868.146 Loop time of 19.5955 on 1 procs for 1000 steps with 4000 atoms Performance: 4.409 ns/day, 5.443 hours/ns, 51.032 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.323 | 19.323 | 19.323 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066688 | 0.066688 | 0.066688 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17279 | 0.17279 | 0.17279 | 0.0 | 0.88 Other | | 0.03345 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559236 ave 559236 max 559236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559236 Ave neighs/atom = 139.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.80209712529, Press = -0.643536771664763 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 251.99843 -13964.736 0 -13834.475 1071.1008 47868.146 21000 252.65651 -13964.938 0 -13834.337 652.43735 47882.522 Loop time of 16.8868 on 1 procs for 1000 steps with 4000 atoms Performance: 5.116 ns/day, 4.691 hours/ns, 59.218 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.68 | 16.68 | 16.68 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033781 | 0.033781 | 0.033781 | 0.0 | 0.20 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15395 | 0.15395 | 0.15395 | 0.0 | 0.91 Other | | 0.01889 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559435 ave 559435 max 559435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559435 Ave neighs/atom = 139.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.807061741974, Press = -1.55997388616188 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 252.65651 -13964.938 0 -13834.337 652.43735 47882.522 22000 253.16361 -13961.273 0 -13830.41 1259.7853 47876.939 Loop time of 16.3239 on 1 procs for 1000 steps with 4000 atoms Performance: 5.293 ns/day, 4.534 hours/ns, 61.260 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.099 | 16.099 | 16.099 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048127 | 0.048127 | 0.048127 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15766 | 0.15766 | 0.15766 | 0.0 | 0.97 Other | | 0.01912 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559055 ave 559055 max 559055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559055 Ave neighs/atom = 139.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797469881267, Press = -1.77090482872143 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 253.16361 -13961.273 0 -13830.41 1259.7853 47876.939 23000 251.09844 -13965.846 0 -13836.05 1678.6217 47842.111 Loop time of 15.4006 on 1 procs for 1000 steps with 4000 atoms Performance: 5.610 ns/day, 4.278 hours/ns, 64.932 timesteps/s 90.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.222 | 15.222 | 15.222 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03384 | 0.03384 | 0.03384 | 0.0 | 0.22 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12555 | 0.12555 | 0.12555 | 0.0 | 0.82 Other | | 0.01897 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559127 ave 559127 max 559127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559127 Ave neighs/atom = 139.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.829973208876, Press = -2.34178463207083 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 251.09844 -13965.846 0 -13836.05 1678.6217 47842.111 24000 258.87758 -13964.396 0 -13830.579 1262.4232 47865.556 Loop time of 15.892 on 1 procs for 1000 steps with 4000 atoms Performance: 5.437 ns/day, 4.414 hours/ns, 62.925 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 | 15.686 | 15.686 | 15.686 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033298 | 0.033298 | 0.033298 | 0.0 | 0.21 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.97 Other | | 0.01875 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559395 ave 559395 max 559395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559395 Ave neighs/atom = 139.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.824780894941, Press = -2.9930269984553 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 258.87758 -13964.396 0 -13830.579 1262.4232 47865.556 25000 252.16466 -13964.734 0 -13834.387 -30.649712 47906.783 Loop time of 16.0651 on 1 procs for 1000 steps with 4000 atoms Performance: 5.378 ns/day, 4.463 hours/ns, 62.247 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.873 | 15.873 | 15.873 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033223 | 0.033223 | 0.033223 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14025 | 0.14025 | 0.14025 | 0.0 | 0.87 Other | | 0.01872 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558987 ave 558987 max 558987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558987 Ave neighs/atom = 139.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860159974664, Press = -2.56963269963795 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 252.16466 -13964.734 0 -13834.387 -30.649712 47906.783 26000 252.32381 -13964.524 0 -13834.095 -514.31524 47924.339 Loop time of 15.4563 on 1 procs for 1000 steps with 4000 atoms Performance: 5.590 ns/day, 4.293 hours/ns, 64.699 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.273 | 15.273 | 15.273 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033838 | 0.033838 | 0.033838 | 0.0 | 0.22 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1303 | 0.1303 | 0.1303 | 0.0 | 0.84 Other | | 0.01901 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558898 ave 558898 max 558898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558898 Ave neighs/atom = 139.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.953046726209, Press = -2.2387963579955 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 252.32381 -13964.524 0 -13834.095 -514.31524 47924.339 27000 257.51502 -13964.431 0 -13831.318 -866.47865 47939.378 Loop time of 15.9692 on 1 procs for 1000 steps with 4000 atoms Performance: 5.410 ns/day, 4.436 hours/ns, 62.621 timesteps/s 84.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.753 | 15.753 | 15.753 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048323 | 0.048323 | 0.048323 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14928 | 0.14928 | 0.14928 | 0.0 | 0.93 Other | | 0.01845 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558645 ave 558645 max 558645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558645 Ave neighs/atom = 139.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.925115674645, Press = -1.40595178604381 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 257.51502 -13964.431 0 -13831.318 -866.47865 47939.378 28000 254.13937 -13966.23 0 -13834.863 -12.073348 47901.377 Loop time of 18.026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.475 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.758 | 17.758 | 17.758 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034109 | 0.034109 | 0.034109 | 0.0 | 0.19 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19973 | 0.19973 | 0.19973 | 0.0 | 1.11 Other | | 0.03464 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558626 ave 558626 max 558626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558626 Ave neighs/atom = 139.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901303827148, Press = -0.680554067896959 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 254.13937 -13966.23 0 -13834.863 -12.073348 47901.377 29000 256.24281 -13961.495 0 -13829.04 -568.12778 47941.663 Loop time of 19.1056 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.341 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.865 | 18.865 | 18.865 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076243 | 0.076243 | 0.076243 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14591 | 0.14591 | 0.14591 | 0.0 | 0.76 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559146 ave 559146 max 559146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559146 Ave neighs/atom = 139.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957076969968, Press = -0.844019107564273 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 256.24281 -13961.495 0 -13829.04 -568.12778 47941.663 30000 252.44478 -13964.065 0 -13833.574 -342.13428 47920.781 Loop time of 15.8809 on 1 procs for 1000 steps with 4000 atoms Performance: 5.441 ns/day, 4.411 hours/ns, 62.969 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.688 | 15.688 | 15.688 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033724 | 0.033724 | 0.033724 | 0.0 | 0.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13934 | 0.13934 | 0.13934 | 0.0 | 0.88 Other | | 0.01941 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558395 ave 558395 max 558395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558395 Ave neighs/atom = 139.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998584595044, Press = 0.701903281745404 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 252.44478 -13964.065 0 -13833.574 -342.13428 47920.781 31000 249.87212 -13966.814 0 -13837.652 1110.0284 47855.24 Loop time of 16.1986 on 1 procs for 1000 steps with 4000 atoms Performance: 5.334 ns/day, 4.500 hours/ns, 61.734 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.994 | 15.994 | 15.994 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032457 | 0.032457 | 0.032457 | 0.0 | 0.20 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14112 | 0.14112 | 0.14112 | 0.0 | 0.87 Other | | 0.03092 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558822 ave 558822 max 558822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558822 Ave neighs/atom = 139.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.03040989131, Press = 0.281545933680225 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 249.87212 -13966.814 0 -13837.652 1110.0284 47855.24 32000 249.90977 -13965.878 0 -13836.696 1303.7345 47854.348 Loop time of 17.3737 on 1 procs for 1000 steps with 4000 atoms Performance: 4.973 ns/day, 4.826 hours/ns, 57.558 timesteps/s 78.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.186 | 17.186 | 17.186 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045492 | 0.045492 | 0.045492 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12334 | 0.12334 | 0.12334 | 0.0 | 0.71 Other | | 0.01845 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559139 ave 559139 max 559139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559139 Ave neighs/atom = 139.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.006921950694, Press = -0.984268004220215 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 249.90977 -13965.878 0 -13836.696 1303.7345 47854.348 33000 253.58844 -13962.77 0 -13831.687 614.69605 47893.31 Loop time of 16.6174 on 1 procs for 1000 steps with 4000 atoms Performance: 5.199 ns/day, 4.616 hours/ns, 60.178 timesteps/s 82.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.422 | 16.422 | 16.422 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033196 | 0.033196 | 0.033196 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14 | 0.14 | 0.14 | 0.0 | 0.84 Other | | 0.02254 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559165 ave 559165 max 559165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559165 Ave neighs/atom = 139.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.990965935363, Press = -2.20530171004998 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 253.58844 -13962.77 0 -13831.687 614.69605 47893.31 34000 252.27625 -13966.1 0 -13835.696 16.630688 47899.999 Loop time of 18.5793 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.823 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 | 18.364 | 18.364 | 18.364 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047537 | 0.047537 | 0.047537 | 0.0 | 0.26 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559240 ave 559240 max 559240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559240 Ave neighs/atom = 139.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.985948621425, Press = -2.11533367887091 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 252.27625 -13966.1 0 -13835.696 16.630688 47899.999 35000 253.15021 -13961.672 0 -13830.816 -691.35397 47942.803 Loop time of 15.983 on 1 procs for 1000 steps with 4000 atoms Performance: 5.406 ns/day, 4.440 hours/ns, 62.566 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.76 | 15.76 | 15.76 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033185 | 0.033185 | 0.033185 | 0.0 | 0.21 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17165 | 0.17165 | 0.17165 | 0.0 | 1.07 Other | | 0.01849 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558863 ave 558863 max 558863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558863 Ave neighs/atom = 139.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.020210997477, Press = -1.24498767081845 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 253.15021 -13961.672 0 -13830.816 -691.35397 47942.803 36000 253.75729 -13965.284 0 -13834.114 -178.61519 47909.822 Loop time of 16.1363 on 1 procs for 1000 steps with 4000 atoms Performance: 5.354 ns/day, 4.482 hours/ns, 61.972 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 | 15.945 | 15.945 | 15.945 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046018 | 0.046018 | 0.046018 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12639 | 0.12639 | 0 0.0 | 0.91 Other | | 0.03181 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557485 ave 557485 max 557485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557485 Ave neighs/atom = 139.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.291094469896, Press = 2.17423846275394 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 293.284 -13939.409 0 -13787.807 -421.73533 48049.938 37000 293.76679 -13943.97 0 -13792.119 -874.37211 48046.459 Loop time of 15.7662 on 1 procs for 1000 steps with 4000 atoms Performance: 5.480 ns/day, 4.379 hours/ns, 63.427 timesteps/s 84.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.583 | 15.583 | 15.583 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032393 | 0.032393 | 0.032393 | 0.0 | 0.21 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.84 Other | | 0.01879 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557357 ave 557357 max 557357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557357 Ave neighs/atom = 139.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.270001350295, Press = -1.30911513819334 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 293.76679 -13943.97 0 -13792.119 -874.37211 48046.459 38000 295.56408 -13941.213 0 -13788.432 571.58831 48006.255 Loop time of 13.4124 on 1 procs for 1000 steps with 4000 atoms Performance: 6.442 ns/day, 3.726 hours/ns, 74.558 timesteps/s 95.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.239 | 13.239 | 13.239 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030818 | 0.030818 | 0.030818 | 0.0 | 0.23 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.11563 | 0.11563 | 0.11563 | 0.0 | 0.86 Other | | 0.02707 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557486 ave 557486 max 557486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557486 Ave neighs/atom = 139.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.270792778221, Press = 0.86647801080336 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 295.56408 -13941.213 0 -13788.432 571.58831 48006.255 39000 292.75515 -13942.867 0 -13791.539 -926.55816 48051.87 Loop time of 15.5455 on 1 procs for 1000 steps with 4000 atoms Performance: 5.558 ns/day, 4.318 hours/ns, 64.327 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total -------------------------------------------------------------- Pair | 14.95 | 14.95 | 14.95 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033415 | 0.033415 | 0.033415 | 0.0 | 0.22 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.99 Other | | 0.03459 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558745 ave 558745 max 558745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558745 Ave neighs/atom = 139.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.73002503729, Press = 0.468830029988368 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 274.45065 -13953.029 0 -13811.162 -1349.5056 48016.605 40000 274.6648 -13956.094 0 -13814.116 1273.7683 47908.191 Loop time of 14.3819 on 1 procs for 1000 steps with 4000 atoms Performance: 6.008 ns/day, 3.995 hours/ns, 69.532 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.2 | 14.2 | 14.2 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034633 | 0.034633 | 0.034633 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12823 | 0.12823 | 0.12823 | 0.0 | 0.89 Other | | 0.01868 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557887 ave 557887 max 557887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557887 Ave neighs/atom = 139.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737058599442, Press = 0.637925815492889 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 274.6648 -13956.094 0 -13814.116 1273.7683 47908.191 41000 278.12613 -13951.619 0 -13807.853 -768.88678 48000.193 Loop time of 14.154 on 1 procs for 1000 steps with 4000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.652 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.972 | 13.972 | 13.972 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034414 | 0.034414 | 0.034414 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12852 | 0.12852 | 0.12852 | 0.0 | 0.91 Other | | 0.01871 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558618 ave 558618 max 558618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558618 Ave neighs/atom = 139.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.765112809381, Press = -1.59595164450688 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 278.12613 -13951.619 0 -13807.853 -768.88678 48000.193 42000 270.50923 -13954.729 0 -13814.899 -782.56664 47982.576 Loop time of 14.1132 on 1 procs for 1000 steps with 4000 atoms Performance: 6.122 ns/day, 3.920 hours/ns, 70.856 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.931 | 13.931 | 13.931 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034125 | 0.034125 | 0.034125 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12874 | 0.12874 | 0.12874 | 0.0 | 0.91 Other | | 0.01913 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558080 ave 558080 max 558080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558080 Ave neighs/atom = 139.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.797870335752, Press = 1.01723394677618 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 270.50923 -13954.729 0 -13814.899 -782.56664 47982.576 43000 275.8055 -13955.27 0 -13812.703 448.68174 47939.353 Loop time of 14.0503 on 1 procs for 1000 steps with 4000 atoms Performance: 6.149 ns/day, 3.903 hours/ns, 71.173 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.869 | 13.869 | 13.869 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034064 | 0.034064 | 0.034064 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12818 | 0.12818 | 0.12818 | 0.0 | 0.91 Other | | 0.01881 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558358 ave 558358 max 558358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558358 Ave neighs/atom = 139.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.82543701703, Press = -0.151370499561001 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 275.8055 -13955.27 0 -13812.703 448.68174 47939.353 44000 277.60536 -13953.422 0 -13809.924 -752.6524 47992.35 Loop time of 14.0719 on 1 procs for 1000 steps with 4000 atoms Performance: 6.140 ns/day, 3.909 hours/ns, 71.064 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.891 | 13.891 | 13.891 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033852 | 0.033852 | 0.033852 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12833 | 0.12833 | 0.12833 | 0.0 | 0.91 Other | | 0.01888 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558658 ave 558658 max 558658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558658 Ave neighs/atom = 139.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828061762548, Press = -0.49044871717488 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 277.60536 -13953.422 0 -13809.924 -752.6524 47992.35 45000 271.32039 -13956.443 0 -13816.194 -852.88041 47979.165 Loop time of 14.104 on 1 procs for 1000 steps with 4000 atoms Performance: 6.126 ns/day, 3.918 hours/ns, 70.902 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.922 | 13.922 | 13.922 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034217 | 0.034217 | 0.034217 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12881 | 0.12881 | 0.12881 | 0.0 | 0.91 Other | | 0.01908 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558036 ave 558036 max 558036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558036 Ave neighs/atom = 139.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820031774072, Press = 0.51553551671199 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 271.32039 -13956.443 0 -13816.194 -852.88041 47979.165 46000 270.09071 -13953.171 0 -13813.558 3505.5085 47840.221 Loop time of 14.1757 on 1 procs for 1000 steps with 4000 atoms Performance: 6.095 ns/day, 3.938 hours/ns, 70.543 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.994 | 13.994 | 13.994 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034086 | 0.034086 | 0.034086 | 0.0 | 0.24 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.12853 | 0.12853 | 0.12853 | 0.0 | 0.91 Other | | 0.01894 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558285 ave 558285 max 558285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558285 Ave neighs/atom = 139.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.834067268469, Press = 1.60453380524553 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 270.09071 -13953.171 0 -13813.558 3505.5085 47840.221 47000 274.58751 -13953.392 0 -13811.455 -1081.452 48001.904 Loop time of 14.1436 on 1 procs for 1000 steps with 4000 atoms Performance: 6.109 ns/day, 3.929 hours/ns, 70.703 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.961 | 13.961 | 13.961 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034312 | 0.034312 | 0.034312 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12972 | 0.12972 | 0.12972 | 0.0 | 0.92 Other | | 0.01886 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559131 ave 559131 max 559131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559131 Ave neighs/atom = 139.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861661930325, Press = -1.44803482134607 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 274.58751 -13953.392 0 -13811.455 -1081.452 48001.904 48000 268.3038 -13954.152 0 -13815.463 -210.08622 47966.068 Loop time of 14.1371 on 1 procs for 1000 steps with 4000 atoms Performance: 6.112 ns/day, 3.927 hours/ns, 70.736 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.955 | 13.955 | 13.955 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12872 | 0.12872 | 0.12872 | 0.0 | 0.91 Other | | 0.01871 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558070 ave 558070 max 558070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558070 Ave neighs/atom = 139.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850203705662, Press = 0.732458270850855 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 268.3038 -13954.152 0 -13815.463 -210.08622 47966.068 49000 274.3608 -13954.554 0 -13812.733 787.05272 47931.273 Loop time of 14.0395 on 1 procs for 1000 steps with 4000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.228 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.858 | 13.858 | 13.858 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034067 | 0.034067 | 0.034067 | 0.0 | 0.24 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12824 | 0.12824 | 0.12824 | 0.0 | 0.91 Other | | 0.0187 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558445 ave 558445 max 558445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558445 Ave neighs/atom = 139.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844747758712, Press = -0.194805869010285 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 274.3608 -13954.554 0 -13812.733 787.05272 47931.273 50000 272.35645 -13952.499 0 -13811.715 -293.70474 47979.208 Loop time of 13.5832 on 1 procs for 1000 steps with 4000 atoms Performance: 6.361 ns/day, 3.773 hours/ns, 73.620 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.41 | 13.41 | 13.41 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033046 | 0.033046 | 0.033046 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.90 Other | | 0.01831 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558511 ave 558511 max 558511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558511 Ave neighs/atom = 139.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805046366829, Press = 0.118950158476183 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 272.35645 -13952.499 0 -13811.715 -293.70474 47979.208 51000 272.38336 -13953.548 0 -13812.75 -468.05306 47979.501 Loop time of 16.1651 on 1 procs for 1000 steps with 4000 atoms Performance: 5.345 ns/day, 4.490 hours/ns, 61.862 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.954 | 15.954 | 15.954 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032128 | 0.032128 | 0.032128 | 0.0 | 0.20 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16098 | 0.16098 | 0.16098 | 0.0 | 1.00 Other | | 0.01828 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558129 ave 558129 max 558129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558129 Ave neighs/atom = 139.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.790397023525, Press = 0.497533427073578 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 272.38336 -13953.548 0 -13812.75 -468.05306 47979.501 52000 273.35442 -13953.034 0 -13811.734 1435.4819 47914.405 Loop time of 17.988 on 1 procs for 1000 steps with 4000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.593 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.769 | 17.769 | 17.769 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034444 | 0.034444 | 0.034444 | 0.0 | 0.19 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16582 | 0.16582 | 0.16582 | 0.0 | 0.92 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558337 ave 558337 max 558337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558337 Ave neighs/atom = 139.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.779959922502, Press = 0.382681109920092 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 273.35442 -13953.034 0 -13811.734 1435.4819 47914.405 53000 268.20966 -13956.574 0 -13817.933 -618.73804 47969.86 Loop time of 15.2797 on 1 procs for 1000 steps with 4000 atoms Performance: 5.655 ns/day, 4.244 hours/ns, 65.446 timesteps/s 87.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.069 | 15.069 | 15.069 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043067 | 0.043067 | 0.043067 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.98 Other | | 0.0183 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558707 ave 558707 max 558707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558707 Ave neighs/atom = 139.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.759868866044, Press = -0.824344666013664 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 268.20966 -13956.574 0 -13817.933 -618.73804 47969.86 54000 276.99086 -13954.384 0 -13811.205 -1485.3064 48014.156 Loop time of 16.493 on 1 procs for 1000 steps with 4000 atoms Performance: 5.239 ns/day, 4.581 hours/ns, 60.632 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.283 | 16.283 | 16.283 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047837 | 0.047837 | 0.047837 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14434 | 0.14434 | 0.14434 | 0.0 | 0.88 Other | | 0.01782 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558180 ave 558180 max 558180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558180 Ave neighs/atom = 139.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.741931481478, Press = 0.784550855643554 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 276.99086 -13954.384 0 -13811.205 -1485.3064 48014.156 55000 270.43216 -13955.992 0 -13816.203 645.53373 47929.655 Loop time of 16.3502 on 1 procs for 1000 steps with 4000 atoms Performance: 5.284 ns/day, 4.542 hours/ns, 61.161 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.141 | 16.141 | 16.141 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031619 | 0.031619 | 0.031619 | 0.0 | 0.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13966 | 0.13966 | 0.13966 | 0.0 | 0.85 Other | | 0.03834 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558015 ave 558015 max 558015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558015 Ave neighs/atom = 139.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.720494511273, Press = -0.178716693985352 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 270.43216 -13955.992 0 -13816.203 645.53373 47929.655 56000 272.5061 -13952.58 0 -13811.719 48.184841 47967.109 Loop time of 13.5429 on 1 procs for 1000 steps with 4000 atoms Performance: 6.380 ns/day, 3.762 hours/ns, 73.840 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031495 | 0.031495 | 0.031495 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11161 | 0.11161 | 0.11161 | 0.0 | 0.82 Other | | 0.01754 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558683 ave 558683 max 558683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558683 Ave neighs/atom = 139.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.724370528455, Press = -0.204929454901147 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 272.5061 -13952.58 0 -13811.719 48.184841 47967.109 57000 263.37517 -13956.863 0 -13820.722 94.155045 47941.128 Loop time of 13.6116 on 1 procs for 1000 steps with 4000 atoms Performance: 6.348 ns/day, 3.781 hours/ns, 73.466 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.439 | 13.439 | 13.439 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031182 | 0.031182 | 0.031182 | 0.0 | 0.23 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12303 | 0.12303 | 0.12303 | 0.0 | 0.90 Other | | 0.01845 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558204 ave 558204 max 558204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558204 Ave neighs/atom = 139.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.705974274528, Press = 0.0133027682383646 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 263.37517 -13956.863 0 -13820.722 94.155045 47941.128 58000 275.09974 -13953.716 0 -13811.514 -24.359116 47963.865 Loop time of 13.7177 on 1 procs for 1000 steps with 4000 atoms Performance: 6.298 ns/day, 3.810 hours/ns, 72.898 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.546 | 13.546 | 13.546 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033154 | 0.033154 | 0.033154 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12006 | 0.12006 | 0.12006 | 0.0 | 0.88 Other | | 0.01874 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558768 ave 558768 max 558768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558768 Ave neighs/atom = 139.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.685209670031, Press = 0.275372880334667 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 275.09974 -13953.716 0 -13811.514 -24.359116 47963.865 59000 271.81279 -13957.116 0 -13816.613 103.33752 47944.304 Loop time of 12.5398 on 1 procs for 1000 steps with 4000 atoms Performance: 6.890 ns/day, 3.483 hours/ns, 79.746 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.379 | 12.379 | 12.379 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03095 | 0.03095 | 0.03095 | 0.0 | 0.25 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11202 | 0.11202 | 0.11202 | 0.0 | 0.89 Other | | 0.01783 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557895 ave 557895 max 557895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557895 Ave neighs/atom = 139.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.674283574052, Press = -0.752283622960732 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 271.81279 -13957.116 0 -13816.613 103.33752 47944.304 60000 274.59744 -13951.134 0 -13809.192 -1016.417 48010.092 Loop time of 11.9131 on 1 procs for 1000 steps with 4000 atoms Performance: 7.253 ns/day, 3.309 hours/ns, 83.941 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.764 | 11.764 | 11.764 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028803 | 0.028803 | 0.028803 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10376 | 0.10376 | 0.10376 | 0.0 | 0.87 Other | | 0.01696 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558771 ave 558771 max 558771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558771 Ave neighs/atom = 139.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.667832998013, Press = 0.447383363174837 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 274.59744 -13951.134 0 -13809.192 -1016.417 48010.092 61000 276.15115 -13955.915 0 -13813.169 1786.963 47890.423 Loop time of 17.8128 on 1 procs for 1000 steps with 4000 atoms Performance: 4.850 ns/day, 4.948 hours/ns, 56.139 timesteps/s 76.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.595 | 17.595 | 17.595 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033725 | 0.033725 | 0.033725 | 0.0 | 0.19 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.86 Other | | 0.03098 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557763 ave 557763 max 557763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557763 Ave neighs/atom = 139.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.697350055396, Press = 0.406783802222385 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 276.15115 -13955.915 0 -13813.169 1786.963 47890.423 62000 272.76534 -13949.468 0 -13808.472 183.99045 47973.567 Loop time of 20.0318 on 1 procs for 1000 steps with 4000 atoms Performance: 4.313 ns/day, 5.564 hours/ns, 49.921 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.759 | 19.759 | 19.759 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077511 | 0.077511 | 0.077511 | 0.0 | 0.39 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.17703 | 0.17703 | 0.17703 | 0.0 | 0.88 Other | | 0.018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558863 ave 558863 max 558863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558863 Ave neighs/atom = 139.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.705420547794, Press = -0.531311745925852 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 272.76534 -13949.468 0 -13808.472 183.99045 47973.567 63000 275.31645 -13955.586 0 -13813.272 -628.77178 47977.172 Loop time of 19.0371 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.288 hours/ns, 52.529 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.76 | 18.76 | 18.76 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065022 | 0.065022 | 0.065022 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.88 Other | | 0.04433 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558276 ave 558276 max 558276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558276 Ave neighs/atom = 139.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.739408766836, Press = 0.215747534373782 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 275.31645 -13955.586 0 -13813.272 -628.77178 47977.172 64000 271.29549 -13949.448 0 -13809.212 423.48928 47966.595 Loop time of 19.5235 on 1 procs for 1000 steps with 4000 atoms Performance: 4.425 ns/day, 5.423 hours/ns, 51.220 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.316 | 19.316 | 19.316 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033244 | 0.033244 | 0.033244 | 0.0 | 0.17 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15611 | 0.15611 | 0.15611 | 0.0 | 0.80 Other | | 0.01784 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558513 ave 558513 max 558513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558513 Ave neighs/atom = 139.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.756648966208, Press = 0.193651776279751 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 271.29549 -13949.448 0 -13809.212 423.48928 47966.595 65000 269.01686 -13953.843 0 -13814.785 -582.62352 47980.669 Loop time of 20.0862 on 1 procs for 1000 steps with 4000 atoms Performance: 4.301 ns/day, 5.579 hours/ns, 49.785 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.775 | 19.775 | 19.775 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067684 | 0.067684 | 0.067684 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22628 | 0.22628 | 0.22628 | 0.0 | 1.13 Other | | 0.01761 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558126 ave 558126 max 558126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558126 Ave neighs/atom = 139.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.779648525024, Press = -0.175736262657377 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 269.01686 -13953.843 0 -13814.785 -582.62352 47980.669 66000 280.65612 -13952.221 0 -13807.146 -217.46982 47979.496 Loop time of 19.8502 on 1 procs for 1000 steps with 4000 atoms Performance: 4.353 ns/day, 5.514 hours/ns, 50.377 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.583 | 19.583 | 19.583 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048473 | 0.048473 | 0.048473 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15641 | 0.15641 | 0.15641 | 0.0 | 0.79 Other | | 0.06237 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558247 ave 558247 max 558247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558247 Ave neighs/atom = 139.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805687218879, Press = 0.616651410024374 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 280.65612 -13952.221 0 -13807.146 -217.46982 47979.496 67000 275.01625 -13954.461 0 -13812.302 2605.4919 47868.47 Loop time of 21.3252 on 1 procs for 1000 steps with 4000 atoms Performance: 4.052 ns/day, 5.924 hours/ns, 46.893 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.086 | 21.086 | 21.086 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055511 | 0.055511 | 0.055511 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16564 | 0.16564 | 0.16564 | 0.0 | 0.78 Other | | 0.0184 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558064 ave 558064 max 558064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558064 Ave neighs/atom = 139.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806252518835, Press = -0.158372213914273 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 275.01625 -13954.461 0 -13812.302 2605.4919 47868.47 68000 271.32834 -13947.707 0 -13807.454 -3028.3587 48096.604 Loop time of 21.0968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.095 ns/day, 5.860 hours/ns, 47.401 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.827 | 20.827 | 20.827 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049266 | 0.049266 | 0.049266 | 0.0 | 0.23 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.19413 | 0.19413 | 0.19413 | 0.0 | 0.92 Other | | 0.02655 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558789 ave 558789 max 558789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558789 Ave neighs/atom = 139.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.810013143662, Press = -1.37137447769116 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 271.32834 -13947.707 0 -13807.454 -3028.3587 48096.604 69000 272.30788 -13954.076 0 -13813.317 -673.42217 47984.026 Loop time of 19.4615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.440 ns/day, 5.406 hours/ns, 51.383 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.228 | 19.228 | 19.228 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047753 | 0.047753 | 0.047753 | 0.0 | 0.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16768 | 0.16768 | 0.16768 | 0.0 | 0.86 Other | | 0.01822 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557163 ave 557163 max 557163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557163 Ave neighs/atom = 139.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.825205668244, Press = 0.562779061176832 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 272.30788 -13954.076 0 -13813.317 -673.42217 47984.026 70000 278.10884 -13949.573 0 -13805.815 755.37017 47956.362 Loop time of 18.6189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.709 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.378 | 18.378 | 18.378 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035728 | 0.035728 | 0.035728 | 0.0 | 0.19 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.16988 | 0.16988 | 0.16988 | 0.0 | 0.91 Other | | 0.03547 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557889 ave 557889 max 557889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557889 Ave neighs/atom = 139.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.832949341286, Press = -0.473393311365428 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 278.10884 -13949.573 0 -13805.815 755.37017 47956.362 71000 269.3978 -13953.706 0 -13814.452 -1603.5375 48017.333 Loop time of 18.9129 on 1 procs for 1000 steps with 4000 atoms Performance: 4.568 ns/day, 5.254 hours/ns, 52.874 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.71 | 18.71 | 18.71 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033675 | 0.033675 | 0.033675 | 0.0 | 0.18 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.80 Other | | 0.018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558186 ave 558186 max 558186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558186 Ave neighs/atom = 139.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848020645855, Press = 0.126240803434025 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 269.3978 -13953.706 0 -13814.452 -1603.5375 48017.333 72000 275.43159 -13950.587 0 -13808.213 1238.7805 47933.343 Loop time of 19.7068 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.474 hours/ns, 50.744 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.484 | 19.484 | 19.484 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034003 | 0.034003 | 0.034003 | 0.0 | 0.17 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.78 Other | | 0.03477 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558442 ave 558442 max 558442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558442 Ave neighs/atom = 139.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868918461161, Press = 0.646995616529821 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 275.43159 -13950.587 0 -13808.213 1238.7805 47933.343 73000 272.8425 -13953.809 0 -13812.774 35.663195 47961.152 Loop time of 18.1948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.749 ns/day, 5.054 hours/ns, 54.961 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.979 | 17.979 | 17.979 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046497 | 0.046497 | 0.046497 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.83 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558188 ave 558188 max 558188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558188 Ave neighs/atom = 139.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89976006877, Press = -0.272127308911543 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 272.8425 -13953.809 0 -13812.774 35.663195 47961.152 74000 274.99432 -13951.921 0 -13809.773 306.50407 47961.087 Loop time of 16.9655 on 1 procs for 1000 steps with 4000 atoms Performance: 5.093 ns/day, 4.713 hours/ns, 58.943 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.753 | 16.753 | 16.753 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 0.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16092 | 0.16092 | 0.16092 | 0.0 | 0.95 Other | | 0.01807 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558346 ave 558346 max 558346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558346 Ave neighs/atom = 139.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917613122728, Press = 0.368547509306924 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 274.99432 -13951.921 0 -13809.773 306.50407 47961.087 75000 271.03186 -13954.841 0 -13814.741 152.52997 47950.442 Loop time of 14.0267 on 1 procs for 1000 steps with 4000 atoms Performance: 6.160 ns/day, 3.896 hours/ns, 71.293 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.818 | 13.818 | 13.818 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032161 | 0.032161 | 0.032161 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15829 | 0.15829 | 0.15829 | 0.0 | 1.13 Other | | 0.01796 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558357 ave 558357 max 558357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558357 Ave neighs/atom = 139.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.93955047117, Press = -0.163656081134605 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 271.03186 -13954.841 0 -13814.741 152.52997 47950.442 76000 278.24071 -13950.58 0 -13806.754 -775.62042 48005.926 Loop time of 14.6901 on 1 procs for 1000 steps with 4000 atoms Performance: 5.882 ns/day, 4.081 hours/ns, 68.073 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.505 | 14.505 | 14.505 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046943 | 0.046943 | 0.046943 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11967 | 0.11967 | 0.11967 | 0.0 | 0.81 Other | | 0.01826 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558392 ave 558392 max 558392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558392 Ave neighs/atom = 139.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958432641526, Press = 0.355554410661726 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 278.24071 -13950.58 0 -13806.754 -775.62042 48005.926 77000 270.88283 -13953.954 0 -13813.932 1425.247 47910.913 Loop time of 13.6118 on 1 procs for 1000 steps with 4000 atoms Performance: 6.347 ns/day, 3.781 hours/ns, 73.466 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.429 | 13.429 | 13.429 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03222 | 0.03222 | 0.03222 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13213 | 0.13213 | 0.13213 | 0.0 | 0.97 Other | | 0.0184 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558228 ave 558228 max 558228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558228 Ave neighs/atom = 139.557 Neighbor list builds = 0 Dangerous builds = 0 47963.3151010628 ALL DONE Total wall time: 0:21:53