LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.25258 6.25258 6.25258 Created orthogonal box = (0 0 0) to (62.5258 62.5258 62.5258) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 22.2968 ghost atom cutoff = 22.2968 binsize = 11.1484, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.07 | 5.07 | 5.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -1427.7743 0 -1357.1948 308.40379 244443.67 1000 246.05282 -1334.1044 0 -1270.5266 -6.9467462 259808.94 Loop time of 554.464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.156 ns/day, 154.018 hours/ns, 1.804 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 546.84 | 546.84 | 546.84 | 0.0 | 98.63 Neigh | 3.3885 | 3.3885 | 3.3885 | 0.0 | 0.61 Comm | 1.1433 | 1.1433 | 1.1433 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3665 | 2.3665 | 2.3665 | 0.0 | 0.43 Other | | 0.724 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 469354 ave 469354 max 469354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469354 Ave neighs/atom = 234.677 Neighbor list builds = 6 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 246.05282 -1334.1044 0 -1270.5266 -6.9467462 259808.94 2000 279.27706 -1336.7462 0 -1264.5835 -46.103473 261308.39 Loop time of 537.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 149.322 hours/ns, 1.860 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.12 | 530.12 | 530.12 | 0.0 | 98.62 Neigh | 3.0466 | 3.0466 | 3.0466 | 0.0 | 0.57 Comm | 1.5362 | 1.5362 | 1.5362 | 0.0 | 0.29 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 2.4229 | 2.4229 | 2.4229 | 0.0 | 0.45 Other | | 0.4312 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7740 ave 7740 max 7740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 471335 ave 471335 max 471335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471335 Ave neighs/atom = 235.667 Neighbor list builds = 6 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 279.27706 -1336.7462 0 -1264.5835 -46.103473 261308.39 3000 273.02595 -1346.7197 0 -1276.1722 3.1792236 258625.6 Loop time of 531.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.600 hours/ns, 1.882 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakkdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.3 | 528.3 | 528.3 | 0.0 | 99.03 Neigh | 2.5141 | 2.5141 | 2.5141 | 0.0 | 0.47 Comm | 0.52933 | 0.52933 | 0.52933 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.7118 | 1.7118 | 1.7118 | 0.0 | 0.32 Other | | 0.4255 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7843 ave 7843 max 7843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476331 ave 476331 max 476331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476331 Ave neighs/atom = 238.166 Neighbor list builds = 5 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 254.91863 -1356.89 0 -1291.0213 3.942838 256849.79 4000 249.27789 -1357.2896 0 -1292.8784 -32.832311 257438.07 Loop time of 544.42 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 151.228 hours/ns, 1.837 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.45 | 537.45 | 537.45 | 0.0 | 98.72 Neigh | 2.5147 | 2.5147 | 2.5147 | 0.0 | 0.46 Comm | 1.736 | 1.736 | 1.736 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.4254 | 2.4254 | 2.4254 | 0.0 | 0.45 Other | | 0.2957 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475337 ave 475337 max 475337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475337 Ave neighs/atom = 237.668 Neighbor list builds = 5 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 249.27789 -1357.2896 0 -1292.8784 -32.832311 257438.07 5000 251.15846 -1355.5765 0 -1290.6794 -63.746379 258466.99 Loop time of 546.025 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.674 hours/ns, 1.831 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.37 | 538.37 | 538.37 | 0.0 | 98.60 Neigh | 3.2845 | 3.2845 | 3.2845 | 0.0 | 0.60 Comm | 0.96422 | 0.96422 | 0.96422 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.6163 | 2.6163 | 2.6163 | 0.0 | 0.48 Other | | 0.7858 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7851 ave 7851 max 7851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473853 ave 473853 max 473853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473853 Ave neighs/atom = 236.927 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.491621308944, Press = -56.8501141386129 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 251.15846 -1355.5765 0 -1290.6794 -63.746379 258466.99 6000 251.78039 -1351.8025 0 -1286.7447 -51.434495 258667.44 Loop time of 538.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 149.674 hours/ns, 1.856 timesteps/s 23.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.38 | 532.38 | 532.38 | 0.0 | 98.80 Neigh | 2.566 | 2.566 | 2.566 | 0.0 | 0.48 Comm | 1.6207 | 1.6207 | 1.6207 | 0.0 | 0.30 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.7643 | 1.7643 | 1.7643 | 0.0 | 0.33 Other | | 0.4988 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7852 ave 7852 max 7852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475253 ave 475253 max 475253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475253 Ave neighs/atom = 237.626 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.187383120842, Press = -3.8129025198184 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 251.78039 -1351.8025 0 -1286.7447 -51.434495 258667.44 7000 244.32967 -1357.3992 0 -1294.2666 -39.476888 257410.88 Loop time of 544.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 151.370 hours/ns, 1.835 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.43 | 538.43 | 538.43 | 0.0 | 98.81 Neigh | 2.7998 | 2.7998 | 2.7998 | 0.0 | 0.51 Comm | 0.85905 | 0.85905 | 0.85905 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3643 | 2.3643 | 2.3643 | 0.0 | 0.43 Other | | 0.478 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7960 ave 7960 max 7960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476860 ave 476860 max 476860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476860 Ave neighs/atom = 238.43 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.709036635213, Press = -1.36625904154281 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 244.32967 -1357.3992 0 -1294.2666 -39.476888 257410.88 8000 255.85957 -1355.8967 0 -1289.7849 -24.11099 257567.93 Loop time of 545.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.575 hours/ns, 1.833 timesteps/s 23.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.38 | 538.38 | 538.38 | 0.0 | 98.66 Neigh | 2.6187 | 2.6187 | 2.6187 | 0.0 | 0.48 Comm | 1.1118 | 1.1118 | 1.1118 | 0.0 | 0.20 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.0807 | 3.0807 | 3.0807 | 0.0 | 0.56 Other | | 0.4768 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7962 ave 7962 max 7962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474925 ave 474925 max 474925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474925 Ave neighs/atom = 237.463 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 254.168257116847, Press = -1.40230654882862 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 255.85957 -1355.8967 0 -1289.7849 -24.11099 257567.93 9000 255.8298 -1357.6261 0 -1291.522 -23.109216 257339.18 Loop time of 533.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.138 hours/ns, 1.875 timesteps/s 23.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.82 | 526.82 | 526.82 | 0.0 | 98.79 Neigh | 2.8224 | 2.8224 | 2.8224 | 0.0 | 0.53 Comm | 1.1038 | 1.1038 | 1.1038 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7525 | 1.7525 | 1.7525 | 0.0 | 0.33 Other | | 0.7964 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7933 ave 7933 max 7933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474830 ave 474830 max 474830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474830 Ave neighs/atom = 237.415 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.531892299224, Press = -1.14601376519146 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 255.8298 -1357.6261 0 -1291.522 -23.109216 257339.18 10000 247.55112 -1356.1263 0 -1292.1614 -37.504856 257590.92 Loop time of 540.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 150.181 hours/ns, 1.850 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 534.9 | 534.9 | 534.9 | 0.0 | 98.94 Neigh | 2.6865 | 2.6865 | 2.6865 | 0.0 | 0.50 Comm | 0.6401 | 0.6401 | 0.6401 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7481 | 1.7481 | 1.7481 | 0.0 | 0.32 Other | | 0.6785 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7892 ave 7892 max 7892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475191 ave 475191 max 475191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475191 Ave neighs/atom = 237.595 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.491525048277, Press = -0.46803778906385 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 247.55112 -1356.1263 0 -1292.1614 -37.504856 257590.92 11000 253.22575 -1355.8758 0 -1290.4445 -14.914865 257370.82 Loop time of 546.849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.903 hours/ns, 1.829 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 540.19 | 540.19 | 540.19 | 0.0 | 98.78 Neigh | 2.6782 | 2.6782 | 2.6782 | 0.0 | 0.49 Comm | 1.4455 | 1.4455 | 1.4455 | 0.0 | 0.26 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 2.333 | 2.333 | 2.333 | 0.0 | 0.43 Other | | 0.2016 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7901 ave 7901 max 7901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476451 ave 476451 max 476451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476451 Ave neighs/atom = 238.226 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.650399579463, Press = -0.0100686571345322 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 253.22575 -1355.8758 0 -1290.4445 -14.914865 257370.82 12000 246.92873 -1354.8848 0 -1291.0807 34.245091 256269.81 Loop time of 543.677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 151.021 hours/ns, 1.839 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.61 | 528.61 | 528.61 | 0.0 | 97.23 Neigh | 2.4049 | 2.4049 | 2.4049 | 0.0 | 0.44 Comm | 1.22 | 1.22 | 1.22 | 0.0 | 0.22 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 10.203 | 10.203 | 10.203 | 0.0 | 1.88 Other | | 1.243 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7894 ave 7894 max 7894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476340 ave 476340 max 476340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476340 Ave neighs/atom = 238.17 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.425860829102, Press = -0.400327851324326 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 246.92873 -1354.8848 0 -1291.0807 34.245091 256269.81 13000 253.88424 -1356.6656 0 -1291.0642 -4.5314391 257012.84 Loop time of 531.782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 147.717 hours/ns, 1.880 timesteps/s 23.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.89 | 522.89 | 522.89 | 0.0 | 98.33 Neigh | 2.5649 | 2.5649 | 2.5649 | 0.0 | 0.48 Comm | 1.6825 | 1.6825 | 1.6825 | 0.0 | 0.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 2.6128 | 2.6128 | 2.6128 | 0.0 | 0.49 Other | | 2.036 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7861 ave 7861 max 7861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474054 ave 474054 max 474054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474054 Ave neighs/atom = 237.027 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.505673686898, Press = -1.10670260396101 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 253.88424 -1356.6656 0 -1291.0642 -4.5314391 257012.84 14000 251.08587 -1357.7991 0 -1292.9207 -71.332163 258327.71 Loop time of 501.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.382 hours/ns, 1.993 timesteps/s 25.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.34 | 493.34 | 493.34 | 0.0 | 98.32 Neigh | 2.0632 | 2.0632 | 2.0632 | 0.0 | 0.41 Comm | 1.6998 | 1.6998 | 1.6998 | 0.0 | 0.34 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 4.2055 | 4.2055 | 4.2055 | 0.0 | 0.84 Other | | 0.4658 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7944 ave 7944 max 7944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475964 ave 475964 max 475964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475964 Ave neighs/atom = 237.982 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.428462765035, Press = -0.546425915337812 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 251.08587 -1357.7991 0 -1292.9207 -71.332163 258327.71 15000 242.04037 -1355.6285 0 -1293.0875 -65.150874 258208.62 Loop time of 516.239 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.400 hours/ns, 1.937 timesteps/s 24.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.56 | 509.56 | 509.56 | 0.0 | 98.71 Neigh | 2.7712 | 2.7712 | 2.7712 | 0.0 | 0.54 Comm | 1.3724 | 1.3724 | 1.3724 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9873 | 1.9873 | 1.9873 | 0.0 | 0.38 Other | | 0.5439 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476112 ave 476112 max 476112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476112 Ave neighs/atom = 238.056 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.412923636999, Press = -0.345028868989615 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 242.04037 -1355.6285 0 -1293.0875 -65.150874 258208.62 16000 257.15581 -1355.7381 0 -1289.2914 2.0996248 257009.68 Loop time of 501.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.420 hours/ns, 1.992 timesteps/s 25.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.42 | 496.42 | 496.42 | 0.0 | 98.91 Neigh | 2.3574 | 2.3574 | 2.3574 | 0.0 | 0.47 Comm | 0.6796 | 0.6796 | 0.6796 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.0909 | 2.0909 | 2.0909 | 0.0 | 0.42 Other | | 0.3608 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7902 ave 7902 max 7902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476460 ave 476460 max 476460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476460 Ave neighs/atom = 238.23 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.428949592826, Press = 0.0896095024402515 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 257.15581 -1355.7381 0 -1289.2914 2.0996248 257009.68 17000 251.90302 -1358.5451 0 -1293.4556 54.034483 255527.44 Loop time of 510.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 141.746 hours/ns, 1.960 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504.14 | 504.14 | 504.14 | 0.0 | 98.79 Neigh | 2.6983 | 2.6983 | 2.6983 | 0.0 | 0.53 Comm | 0.87893 | 0.87893 | 0.87893 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.2331 | 2.2331 | 2.2331 | 0.0 | 0.44 Other | | 0.3403 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7909 ave 7909 max 7909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474075 ave 474075 max 474075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474075 Ave neighs/atom = 237.037 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.453517430995, Press = -0.315534026928117 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 251.90302 -1358.5451 0 -1293.4556 54.034483 255527.44 18000 248.36555 -1354.3964 0 -1290.221 16.64581 256783.69 Loop time of 498.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.509 hours/ns, 2.005 timesteps/s 25.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 490.77 | 490.77 | 490.77 | 0.0 | 98.42 Neigh | 3.3513 | 3.3513 | 3.3513 | 0.0 | 0.67 Comm | 1.4607 | 1.4607 | 1.4607 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.1435 | 2.1435 | 2.1435 | 0.0 | 0.43 Other | | 0.9111 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7931 ave 7931 max 7931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474999 ave 474999 max 474999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474999 Ave neighs/atom = 237.5 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.349367902449, Press = -0.563859349696327 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 248.36555 -1354.3964 0 -1290.221 16.64581 256783.69 19000 248.31421 -1357.7122 0 -1293.55 -22.046224 257134.7 Loop time of 414.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 115.017 hours/ns, 2.415 timesteps/s 30.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.16 | 408.16 | 408.16 | 0.0 | 98.58 Neigh | 2.057 | 2.057 | 2.057 | 0.0 | 0.50 Comm | 1.1328 | 1.1328 | 1.1328 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.9888 | 1.9888 | 1.9888 | 0.0 | 0.48 Other | | 0.7199 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7825 ave 7825 max 7825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473502 ave 473502 max 473502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473502 Ave neighs/atom = 236.751 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.46012736613, Press = -0.660955662079535 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 248.31421 -1357.7122 0 -1293.55 -22.046224 257134.7 20000 244.37119 -1354.972 0 -1291.8287 -63.379626 258278.58 Loop time of 414.145 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 115.040 hours/ns, 2.415 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.34 | 408.34 | 408.34 | 0.0 | 98.60 Neigh | 2.4094 | 2.4094 | 2.4094 | 0.0 | 0.58 Comm | 1.1988 | 1.1988 | 1.1988 | 0.0 | 0.29 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.5925 | 1.5925 | 1.5925 | 0.0 | 0.38 Other | | 0.6077 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7887 ave 7887 max 7887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473612 ave 473612 max 473612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473612 Ave neighs/atom = 236.806 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.458092619067, Press = -0.320872870604425 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 244.37119 -1354.972 0 -1291.8287 -63.379626 258278.58 21000 246.36719 -1355.4828 0 -1291.8237 -4.0919469 257013.62 Loop time of 414.885 on 1 procs for 1000 steps with 2000 atoms Performance: 0.208 ns/day, 115.246 hours/ns, 2.410 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.12 | 410.12 | 410.12 | 0.0 | 98.85 Neigh | 2.1601 | 2.1601 | 2.1601 | 0.0 | 0.52 Comm | 1.2585 | 1.2585 | 1.2585 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0559 | 1.0559 | 1.0559 | 0.0 | 0.25 Other | | 0.2878 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 477610 ave 477610 max 477610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477610 Ave neighs/atom = 238.805 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.491554475438, Press = -0.0673762515361221 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 246.36719 -1355.4828 0 -1291.8237 -4.0919469 257013.62 22000 257.58028 -1356.3078 0 -1289.7514 47.615436 256012.52 Loop time of 400.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.221 hours/ns, 2.498 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.45 | 395.45 | 395.45 | 0.0 | 98.76 Neigh | 2.0031 | 2.0031 | 2.0031 | 0.0 | 0.50 Comm | 0.75214 | 0.75214 | 0.75214 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8842 | 1.8842 | 1.8842 | 0.0 | 0.47 Other | | 0.308 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475505 ave 475505 max 475505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475505 Ave neighs/atom = 237.752 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.443873688747, Press = -0.24880231242166 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 257.58028 -1356.3078 0 -1289.7514 47.615436 256012.52 23000 253.15606 -1354.5187 0 -1289.1054 71.003012 255660.17 Loop time of 398.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.588 hours/ns, 2.512 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.66 | 392.66 | 392.66 | 0.0 | 98.63 Neigh | 2.3657 | 2.3657 | 2.3657 | 0.0 | 0.59 Comm | 1.0249 | 1.0249 | 1.0249 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.6633 | 1.6633 | 1.6633 | 0.0 | 0.42 Other | | 0.4022 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7898 ave 7898 max 7898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475018 ave 475018 max 475018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475018 Ave neighs/atom = 237.509 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.42210822116, Press = -0.547964974949232 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 253.15606 -1354.5187 0 -1289.1054 71.003012 255660.17 24000 256.47799 -1354.8574 0 -1288.5858 -16.188643 257590.16 Loop time of 374.187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.941 hours/ns, 2.672 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.32 | 369.32 | 369.32 | 0.0 | 98.70 Neigh | 2.1125 | 2.1125 | 2.1125 | 0.0 | 0.56 Comm | 0.74338 | 0.74338 | 0.74338 | 0.0 | 0.20 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.6586 | 1.6586 | 1.6586 | 0.0 | 0.44 Other | | 0.3565 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7838 ave 7838 max 7838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 472941 ave 472941 max 472941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472941 Ave neighs/atom = 236.47 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.342865990773, Press = -0.591634308390101 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 256.47799 -1354.8574 0 -1288.5858 -16.188643 257590.16 25000 256.06114 -1354.2667 0 -1288.1028 -22.066422 257691.19 Loop time of 359.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.830 hours/ns, 2.783 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.62 | 354.62 | 354.62 | 0.0 | 98.67 Neigh | 1.9076 | 1.9076 | 1.9076 | 0.0 | 0.53 Comm | 0.75029 | 0.75029 | 0.75029 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.6591 | 1.6591 | 1.6591 | 0.0 | 0.46 Other | | 0.4539 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473735 ave 473735 max 473735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473735 Ave neighs/atom = 236.868 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.334812845126, Press = -0.375148945092608 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 256.06114 -1354.2667 0 -1288.1028 -22.066422 257691.19 26000 254.41144 -1355.2058 0 -1289.4682 -30.975204 257765.81 Loop time of 369.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.764 hours/ns, 2.703 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 364.9 | 364.9 | 364.9 | 0.0 | 98.63 Neigh | 1.9973 | 1.9973 | 1.9973 | 0.0 | 0.54 Comm | 1.3044 | 1.3044 | 1.3044 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4205 | 1.4205 | 1.4205 | 0.0 | 0.38 Other | | 0.3289 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7931 ave 7931 max 7931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474513 ave 474513 max 474513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474513 Ave neighs/atom = 237.256 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.357662685764, Press = -0.261725370841607 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 254.41144 -1355.2058 0 -1289.4682 -30.975204 257765.81 27000 262.58824 -1355.7008 0 -1287.8503 -38.18744 258074.73 Loop time of 367.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.123 hours/ns, 2.720 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.06 | 363.06 | 363.06 | 0.0 | 98.75 Neigh | 1.8114 | 1.8114 | 1.8114 | 0.0 | 0.49 Comm | 0.63127 | 0.63127 | 0.63127 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.5301 | 1.5301 | 1.5301 | 0.0 | 0.42 Other | | 0.6059 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7861 ave 7861 max 7861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475262 ave 475262 max 475262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475262 Ave neighs/atom = 237.631 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.443063295781, Press = -0.196369705598883 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 262.58824 -1355.7008 0 -1287.8503 -38.18744 258074.73 28000 246.88722 -1356.1397 0 -1292.3462 -3.2814167 256887.88 Loop time of 369.8 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.722 hours/ns, 2.704 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.24 | 363.24 | 363.24 | 0.0 | 98.23 Neigh | 2.0576 | 2.0576 | 2.0576 | 0.0 | 0.56 Comm | 1.0499 | 1.0499 | 1.0499 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.738 | 2.738 | 2.738 | 0.0 | 0.74 Other | | 0.7126 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7913 ave 7913 max 7913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475652 ave 475652 max 475652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475652 Ave neighs/atom = 237.826 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.412122469657, Press = -0.116251550119725 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 246.88722 -1356.1397 0 -1292.3462 -3.2814167 256887.88 29000 251.98514 -1354.3186 0 -1289.2079 22.377212 256707.53 Loop time of 357.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.315 hours/ns, 2.797 timesteps/s 35.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.3 | 350.3 | 350.3 | 0.0 | 97.98 Neigh | 1.9734 | 1.9734 | 1.9734 | 0.0 | 0.55 Comm | 0.96719 | 0.96719 | 0.96719 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.8504 | 3.8504 | 3.8504 | 0.0 | 1.08 Other | | 0.4433 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7845 ave 7845 max 7845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474421 ave 474421 max 474421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474421 Ave neighs/atom = 237.21 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.461525625846, Press = -0.31566472594627 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 251.98514 -1354.3186 0 -1289.2079 22.377212 256707.53 30000 254.98295 -1357.6501 0 -1291.7648 -8.5015433 256995.65 Loop time of 360.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.056 hours/ns, 2.776 timesteps/s 35.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.53 | 355.53 | 355.53 | 0.0 | 98.70 Neigh | 2.0756 | 2.0756 | 2.0756 | 0.0 | 0.58 Comm | 0.90863 | 0.90863 | 0.90863 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1749 | 1.1749 | 1.1749 | 0.0 | 0.33 Other | | 0.5096 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7946 ave 7946 max 7946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473880 ave 473880 max 473880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473880 Ave neighs/atom = 236.94 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.494826468748, Press = -0.498800464618998 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 254.98295 -1357.6501 0 -1291.7648 -8.5015433 256995.65 31000 253.81947 -1355.928 0 -1290.3433 -70.568108 258503.61 Loop time of 349.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.077 hours/ns, 2.861 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.32 | 344.32 | 344.32 | 0.0 | 98.52 Neigh | 2.2357 | 2.2357 | 2.2357 | 0.0 | 0.64 Comm | 0.78281 | 0.78281 | 0.78281 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.8084 | 1.8084 | 1.8084 | 0.0 | 0.52 Other | | 0.3284 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 471891 ave 471891 max 471891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471891 Ave neighs/atom = 235.946 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.411431487308, Press = -0.313272896499908 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.81947 -1355.928 0 -1290.3433 -70.568108 258503.61 32000 250.24519 -1355.3221 0 -1290.661 -38.79905 257835.36 Loop time of 326.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.631 hours/ns, 3.065 timesteps/s 38.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.05 | 322.05 | 322.05 | 0.0 | 98.70 Neigh | 1.9894 | 1.9894 | 1.9894 | 0.0 | 0.61 Comm | 0.48028 | 0.48028 | 0.48028 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4119 | 1.4119 | 1.4119 | 0.0 | 0.43 Other | | 0.346 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474167 ave 474167 max 474167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474167 Ave neighs/atom = 237.083 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.413835416968, Press = -0.101723045146024 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 250.24519 -1355.3221 0 -1290.661 -38.79905 257835.36 33000 251.9802 -1356.423 0 -1291.3136 5.8107233 256788.33 Loop time of 295.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.293 ns/day, 82.042 hours/ns, 3.386 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.47 | 291.47 | 291.47 | 0.0 | 98.69 Neigh | 1.6354 | 1.6354 | 1.6354 | 0.0 | 0.55 Comm | 0.70632 | 0.70632 | 0.70632 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3446 | 1.3446 | 1.3446 | 0.0 | 0.46 Other | | 0.1961 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7941 ave 7941 max 7941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473990 ave 473990 max 473990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473990 Ave neighs/atom = 236.995 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.440791961021, Press = -0.205642687781413 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 251.9802 -1356.423 0 -1291.3136 5.8107233 256788.33 34000 246.85649 -1354.7343 0 -1290.9488 1.6242726 256900.57 Loop time of 272.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 75.831 hours/ns, 3.663 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.34 | 269.34 | 269.34 | 0.0 | 98.66 Neigh | 1.2794 | 1.2794 | 1.2794 | 0.0 | 0.47 Comm | 0.62666 | 0.62666 | 0.62666 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.3558 | 1.3558 | 1.3558 | 0.0 | 0.50 Other | | 0.3884 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474423 ave 474423 max 474423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474423 Ave neighs/atom = 237.212 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.413262277736, Press = -0.233536753105706 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 246.85649 -1354.7343 0 -1290.9488 1.6242726 256900.57 35000 250.3326 -1356.0254 0 -1291.3417 -4.0202875 257022.12 Loop time of 291.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.297 ns/day, 80.939 hours/ns, 3.432 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.98 | 287.98 | 287.98 | 0.0 | 98.83 Neigh | 1.4399 | 1.4399 | 1.4399 | 0.0 | 0.49 Comm | 0.74093 | 0.74093 | 0.74093 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0675 | 1.0675 | 1.0675 | 0.0 | 0.37 Other | | 0.1535 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7847 ave 7847 max 7847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473440 ave 473440 max 473440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473440 Ave neighs/atom = 236.72 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.419257196302, Press = -0.202376174590368 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 250.3326 -1356.0254 0 -1291.3417 -4.0202875 257022.12 36000 256.01864 -1357.2882 0 -1291.1353 -3.6554947 256973.05 Loop time of 295.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.293 ns/day, 81.955 hours/ns, 3.389 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.32 | 291.32 | 291.32 | 0.0 | 98.74 Neigh | 1.4183 | 1.4183 | 1.4183 | 0.0 | 0.48 Comm | 0.45883 | 0.45883 | 0.45883 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.5839 | 1.5839 | 1.5839 | 0.0 | 0.54 Other | | 0.2548 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7892 ave 7892 max 7892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473679 ave 473679 max 473679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473679 Ave neighs/atom = 236.839 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.39702337134, Press = -0.177700801121575 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 256.01864 -1357.2882 0 -1291.1353 -3.6554947 256973.05 37000 253.63881 -1356.7953 0 -1291.2573 -53.769577 258047.2 Loop time of 351.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.678 hours/ns, 2.844 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.2 | 347.2 | 347.2 | 0.0 | 98.74 Neigh | 1.8594 | 1.8594 | 1.8594 | 0.0 | 0.53 Comm | 0.55972 | 0.55972 | 0.55972 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.6584 | 1.6584 | 1.6584 | 0.0 | 0.47 Other | | 0.3674 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7783 ave 7783 max 7783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 472955 ave 472955 max 472955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472955 Ave neighs/atom = 236.477 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.425176081362, Press = -0.18054633896642 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 253.63881 -1356.7953 0 -1291.2573 -53.769577 258047.2 38000 246.18828 -1355.4404 0 -1291.8276 -31.910837 257610.98 Loop time of 358.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.494 hours/ns, 2.792 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.55 | 352.55 | 352.55 | 0.0 | 98.43 Neigh | 2.0432 | 2.0432 | 2.0432 | 0.0 | 0.57 Comm | 0.95509 | 0.95509 | 0.95509 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.1262 | 2.1262 | 2.1262 | 0.0 | 0.59 Other | | 0.5042 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7984 ave 7984 max 7984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475246 ave 475246 max 475246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475246 Ave neighs/atom = 237.623 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.410762007481, Press = 0.0778235012010313 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 246.18828 -1355.4404 0 -1291.8276 -31.910837 257610.98 39000 248.48117 -1356.8856 0 -1292.6803 23.118749 256256.55 Loop time of 354.517 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.477 hours/ns, 2.821 timesteps/s 36.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.89 | 349.89 | 349.89 | 0.0 | 98.70 Neigh | 1.7893 | 1.7893 | 1.7893 | 0.0 | 0.50 Comm | 0.66946 | 0.66946 | 0.66946 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8502 | 1.8502 | 1.8502 | 0.0 | 0.52 Other | | 0.3166 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7913 ave 7913 max 7913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476011 ave 476011 max 476011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476011 Ave neighs/atom = 238.006 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.36644830873, Press = -0.139982204172399 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 248.48117 -1356.8856 0 -1292.6803 23.118749 256256.55 40000 245.89391 -1356.1596 0 -1292.6228 -7.151538 256953.01 Loop time of 348.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.727 hours/ns, 2.872 timesteps/s 36.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.13 | 343.13 | 343.13 | 0.0 | 98.54 Neigh | 1.7569 | 1.7569 | 1.7569 | 0.0 | 0.50 Comm | 1.0964 | 1.0964 | 1.0964 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 1.693 | 1.693 | 1.693 | 0.0 | 0.49 Other | | 0.5353 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7838 ave 7838 max 7838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473727 ave 473727 max 473727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473727 Ave neighs/atom = 236.863 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.355807783743, Press = -0.228481152019498 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 245.89391 -1356.1596 0 -1292.6228 -7.151538 256953.01 41000 251.22144 -1357.2023 0 -1292.2889 -94.616016 258857.27 Loop time of 339.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.213 hours/ns, 2.948 timesteps/s 37.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.05 | 334.05 | 334.05 | 0.0 | 98.49 Neigh | 1.5512 | 1.5512 | 1.5512 | 0.0 | 0.46 Comm | 1.6061 | 1.6061 | 1.6061 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.5644 | 1.5644 | 1.5644 | 0.0 | 0.46 Other | | 0.3948 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7911 ave 7911 max 7911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473496 ave 473496 max 473496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473496 Ave neighs/atom = 236.748 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.351330778684, Press = -0.28337705131481 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 251.22144 -1357.2023 0 -1292.2889 -94.616016 258857.27 42000 254.68481 -1356.1324 0 -1290.3242 -98.522482 259086.03 Loop time of 338.086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.913 hours/ns, 2.958 timesteps/s 37.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.36 | 333.36 | 333.36 | 0.0 | 98.60 Neigh | 2.0429 | 2.0429 | 2.0429 | 0.0 | 0.60 Comm | 1.3994 | 1.3994 | 1.3994 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0178 | 1.0178 | 1.0178 | 0.0 | 0.30 Other | | 0.2704 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7874 ave 7874 max 7874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475516 ave 475516 max 475516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475516 Ave neighs/atom = 237.758 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.385110639828, Press = 0.00460698470367266 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 254.68481 -1356.1324 0 -1290.3242 -98.522482 259086.03 43000 255.47296 -1355.9108 0 -1289.8989 -15.61773 257339.73 Loop time of 335.823 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.284 hours/ns, 2.978 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.99 | 330.99 | 330.99 | 0.0 | 98.56 Neigh | 1.8391 | 1.8391 | 1.8391 | 0.0 | 0.55 Comm | 0.57822 | 0.57822 | 0.57822 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5862 | 1.5862 | 1.5862 | 0.0 | 0.47 Other | | 0.8257 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7961 ave 7961 max 7961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476525 ave 476525 max 476525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476525 Ave neighs/atom = 238.262 Neighbor list builds = 5 Dangerous builds = 0 256992.357268447 ALL DONE Total wall time: 5:07:36