LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 Created orthogonal box = (0 0 0) to (36.5334 36.5334 36.5334) 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, 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 0 313.15 -13096.756 0 -12934.886 3545.796 48760.901 1000 327.03728 -12929.404 0 -12760.355 1443.5197 49012.141 Loop time of 397.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.379 hours/ns, 2.517 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.89 | 391.89 | 391.89 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4194 | 1.4194 | 1.4194 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.3765 | 3.3765 | 3.3765 | 0.0 | 0.85 Other | | 0.6807 | | | 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: 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 327.03728 -12929.404 0 -12760.355 1443.5197 49012.141 2000 302.58986 -12929.56 0 -12773.148 456.32684 49031.836 Loop time of 400.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.334 hours/ns, 2.495 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.17 | 395.17 | 395.17 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0058 | 1.0058 | 1.0058 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 4.1587 | 4.1587 | 4.1587 | 0.0 | 1.04 Other | | 0.4707 | | | 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: 560861 ave 560861 max 560861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560861 Ave neighs/atom = 140.215 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 302.58986 -12929.56 0 -12773.148 456.32684 49031.836 3000 311.99508 -12932.029 0 -12770.756 -258.96003 49067.686 Loop time of 409.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.638 hours/ns, 2.444 timesteps/s 27.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.8 | 402.8 | 402.8 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98417 | 0.98417 | 0.98417 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.6964 | 4.6964 | 4.6964 | 0.0 | 1.15 Other | | 0.6128 | | | 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: 560791 ave 560791 max 560791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560791 Ave neighs/atom = 140.198 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 311.99508 -12932.029 0 -12770.756 -258.96003 49067.686 4000 312.4632 -12930.212 0 -12768.696 -241.32522 49064.913 Loop time of 376.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.488 hours/ns, 2.658 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.05 | 371.05 | 371.05 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4769 | 1.4769 | 1.4769 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.2344 | 3.2344 | 3.2344 | 0.0 | 0.86 Other | | 0.3988 | | | 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: 560542 ave 560542 max 560542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560542 Ave neighs/atom = 140.136 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 312.4632 -12930.212 0 -12768.696 -241.32522 49064.913 5000 311.17875 -12932.575 0 -12771.723 -2386.557 49154.349 Loop time of 387.543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.651 hours/ns, 2.580 timesteps/s 29.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.68 | 382.68 | 382.68 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92614 | 0.92614 | 0.92614 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.4768 | 3.4768 | 3.4768 | 0.0 | 0.90 Other | | 0.463 | | | 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: 560238 ave 560238 max 560238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560238 Ave neighs/atom = 140.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.18358192478, Press = -1127.38404913229 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 311.17875 -12932.575 0 -12771.723 -2386.557 49154.349 6000 316.80265 -12930.593 0 -12766.834 -1910.5517 49136.919 Loop time of 386.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.237 hours/ns, 2.590 timesteps/s 29.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.43 | 380.43 | 380.43 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0628 | 1.0628 | 1.0628 | 0.0 | 0.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 3.8382 | 3.8382 | 3.8382 | 0.0 | 0.99 Other | | 0.7234 | | | 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: 560030 ave 560030 max 560030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560030 Ave neighs/atom = 140.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.582940894619, Press = -43.5522925084725 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 316.80265 -12930.593 0 -12766.834 -1910.5517 49136.919 7000 306.78473 -12931.99 0 -12773.409 -1008.2624 49093.256 Loop time of 386.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.287 hours/ns, 2.589 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.09 | 382.09 | 382.09 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57803 | 0.57803 | 0.57803 | 0.0 | 0.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 3.169 | 3.169 | 3.169 | 0.0 | 0.82 Other | | 0.3969 | | | 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: 560117 ave 560117 max 560117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560117 Ave neighs/atom = 140.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969916926397, Press = -10.3643680133963 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 306.78473 -12931.99 0 -12773.409 -1008.2624 49093.256 8000 315.69172 -12932.323 0 -12769.138 -176.1159 49063.93 Loop time of 385.454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.070 hours/ns, 2.594 timesteps/s 29.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.52 | 380.52 | 380.52 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1195 | 1.1195 | 1.1195 | 0.0 | 0.29 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 3.3034 | 3.3034 | 3.3034 | 0.0 | 0.86 Other | | 0.509 | | | 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: 560444 ave 560444 max 560444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560444 Ave neighs/atom = 140.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847134647136, Press = -4.40233041846622 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 315.69172 -12932.323 0 -12769.138 -176.1159 49063.93 9000 308.79211 -12932.933 0 -12773.315 353.37407 49036.622 Loop time of 378.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.047 hours/ns, 2.644 timesteps/s 30.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.94 | 372.94 | 372.94 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76136 | 0.76136 | 0.76136 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.7529 | 3.7529 | 3.7529 | 0.0 | 0.99 Other | | 0.7114 | | | 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: 560382 ave 560382 max 560382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560382 Ave neighs/atom = 140.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.446840596949, Press = -2.08947377546822 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 308.79211 -12932.933 0 -12773.315 353.37407 49036.622 10000 307.2028 -12930.392 0 -12771.596 1612.4947 48981.52 Loop time of 376.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.691 hours/ns, 2.653 timesteps/s 30.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.22 | 371.22 | 371.22 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1951 | 1.1951 | 1.1951 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.7312 | 3.7312 | 3.7312 | 0.0 | 0.99 Other | | 0.7407 | | | 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: 560510 ave 560510 max 560510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560510 Ave neighs/atom = 140.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.455985720167, Press = -2.08642776833595 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 307.2028 -12930.392 0 -12771.596 1612.4947 48981.52 11000 309.7496 -12932.82 0 -12772.707 2701.0246 48936.278 Loop time of 373.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.790 hours/ns, 2.676 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.67 | 368.67 | 368.67 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82362 | 0.82362 | 0.82362 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.9121 | 3.9121 | 3.9121 | 0.0 | 1.05 Other | | 0.235 | | | 0.06 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: 560771 ave 560771 max 560771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560771 Ave neighs/atom = 140.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.16280251548, Press = -6.85584712334205 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 309.7496 -12932.82 0 -12772.707 2701.0246 48936.278 12000 316.0959 -12933.135 0 -12769.741 814.58113 49020.038 Loop time of 366.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.869 hours/ns, 2.727 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 | 360.86 | 360.86 | 360.86 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97376 | 0.97376 | 0.97376 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.8155 | 3.8155 | 3.8155 | 0.0 | 1.04 Other | | 1.078 | | | 0.29 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: 561271 ave 561271 max 561271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561271 Ave neighs/atom = 140.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.227066722354, Press = -9.77077950463886 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 316.0959 -12933.135 0 -12769.741 814.58113 49020.038 13000 319.52825 -12929.152 0 -12763.984 304.39737 49047.302 Loop time of 374.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.893 hours/ns, 2.674 timesteps/s 30.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.59 | 368.59 | 368.59 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0142 | 1.0142 | 1.0142 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.8365 | 3.8365 | 3.8365 | 0.0 | 1.03 Other | | 0.5731 | | | 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: 560843 ave 560843 max 560843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560843 Ave neighs/atom = 140.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.271985077811, Press = -8.0040471244428 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 319.52825 -12929.152 0 -12763.984 304.39737 49047.302 14000 309.26538 -12931.292 0 -12771.429 359.82205 49040.236 Loop time of 379.182 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.328 hours/ns, 2.637 timesteps/s 30.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.83 | 373.83 | 373.83 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91668 | 0.91668 | 0.91668 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.2422 | 3.2422 | 3.2422 | 0.0 | 0.86 Other | | 1.193 | | | 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: 560638 ave 560638 max 560638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560638 Ave neighs/atom = 140.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.581029601399, Press = -7.09363625453419 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 309.26538 -12931.292 0 -12771.429 359.82205 49040.236 15000 321.99568 -12934.519 0 -12768.075 462.89457 49034.954 Loop time of 368.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 102.281 hours/ns, 2.716 timesteps/s 31.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.69 | 363.69 | 363.69 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1318 | 1.1318 | 1.1318 | 0.0 | 0.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 2.8488 | 2.8488 | 2.8488 | 0.0 | 0.77 Other | | 0.5401 | | | 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: 560445 ave 560445 max 560445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560445 Ave neighs/atom = 140.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.632523967333, Press = -8.00363727870521 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 321.99568 -12934.519 0 -12768.075 462.89457 49034.954 16000 311.36372 -12933.175 0 -12772.228 61.100308 49048.551 Loop time of 368.647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.402 hours/ns, 2.713 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.11 | 363.11 | 363.11 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96078 | 0.96078 | 0.96078 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 3.973 | 3.973 | 3.973 | 0.0 | 1.08 Other | | 0.5995 | | | 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: 560437 ave 560437 max 560437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560437 Ave neighs/atom = 140.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.662978648699, Press = -9.45840334582792 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 311.36372 -12933.175 0 -12772.228 61.100308 49048.551 17000 307.04306 -12929.977 0 -12771.263 -780.16598 49090.605 Loop time of 374.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.997 hours/ns, 2.671 timesteps/s 30.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.7 | 369.7 | 369.7 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7981 | 0.7981 | 0.7981 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.1282 | 3.1282 | 3.1282 | 0.0 | 0.84 Other | | 0.7649 | | | 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: 560205 ave 560205 max 560205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560205 Ave neighs/atom = 140.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.799133725307, Press = -8.62003108829986 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 307.04306 -12929.977 0 -12771.263 -780.16598 49090.605 18000 310.60294 -12931.83 0 -12771.275 -1395.7491 49121.106 Loop time of 374.834 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 104.121 hours/ns, 2.668 timesteps/s 30.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.64 | 369.64 | 369.64 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0094 | 1.0094 | 1.0094 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.7711 | 3.7711 | 3.7711 | 0.0 | 1.01 Other | | 0.4128 | | | 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: 560374 ave 560374 max 560374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560374 Ave neighs/atom = 140.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940519797201, Press = -6.15945523196211 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 310.60294 -12931.83 0 -12771.275 -1395.7491 49121.106 19000 319.5894 -12929.871 0 -12764.671 -1346.8945 49116.54 Loop time of 367.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 102.211 hours/ns, 2.718 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.64 | 362.64 | 362.64 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2541 | 1.2541 | 1.2541 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.2558 | 3.2558 | 3.2558 | 0.0 | 0.88 Other | | 0.8137 | | | 0.22 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: 560340 ave 560340 max 560340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560340 Ave neighs/atom = 140.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.985474481261, Press = -3.93413442884458 Setting up Verlet run ... Unit style : metal Current step : 19000 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 19000 319.5894 -12929.871 0 -12764.671 -1346.8945 49116.54 20000 308.1219 -12930.965 0 -12771.694 -633.33104 49080.938 Loop time of 361.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.458 hours/ns, 2.765 timesteps/s 31.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 356.65 | 356.65 | 356.65 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86396 | 0.86396 | 0.86396 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.6016 | 3.6016 | 3.6016 | 0.0 | 1.00 Other | | 0.5292 | | | 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: 560287 ave 560287 max 560287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560287 Ave neighs/atom = 140.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.097640502915, Press = -2.18089469330069 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 308.1219 -12930.965 0 -12771.694 -633.33104 49080.938 21000 314.27074 -12925.6 0 -12763.149 -214.4483 49075.965 Loop time of 358.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.605 hours/ns, 2.789 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.11 | 353.11 | 353.11 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3199 | 1.3199 | 1.3199 | 0.0 | 0.37 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.3673 | 3.3673 | 3.3673 | 0.0 | 0.94 Other | | 0.7827 | | | 0.22 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: 560540 ave 560540 max 560540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560540 Ave neighs/atom = 140.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.170478403826, Press = -1.9213178109402 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 314.27074 -12925.6 0 -12763.149 -214.4483 49075.965 22000 310.39307 -12932.611 0 -12772.165 -91.800983 49053.974 Loop time of 354.291 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.414 hours/ns, 2.823 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.75 | 349.75 | 349.75 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92291 | 0.92291 | 0.92291 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.0667 | 3.0667 | 3.0667 | 0.0 | 0.87 Other | | 0.5485 | | | 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 Histogr0 0 0 0 0 0 Neighs: 561418 ave 561418 max 561418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561418 Ave neighs/atom = 140.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236621312331, Press = 3.95431729944862 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 269.54576 -12953.785 0 -12814.454 -1617.693 49067.176 23000 271.85264 -12950.8 0 -12810.276 -889.95498 49042.285 Loop time of 360.492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 100.137 hours/ns, 2.774 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 | 355.26 | 355.26 | 355.26 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90902 | 0.90902 | 0.90902 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.9372 | 3.9372 | 3.9372 | 0.0 | 1.09 Other | | 0.3885 | | | 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: 560635 ave 560635 max 560635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560635 Ave neighs/atom = 140.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.26293821952, Press = -0.555606160127567 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 271.85264 -12950.8 0 -12810.276 -889.95498 49042.285 24000 275.32183 -12954.809 0 -12812.492 701.06889 48965.634 Loop time of 357.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.413 hours/ns, 2.794 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.66 | 352.66 | 352.66 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.51 | 1.51 | 1.51 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.0868 | 3.0868 | 3.0868 | 0.0 | 0.86 Other | | 0.6353 | | | 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: 560790 ave 560790 max 560790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560790 Ave neighs/atom = 140.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254806183987, Press = 0.291502479430024 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 275.32183 -12954.809 0 -12812.492 701.06889 48965.634 25000 275.52231 -12949.796 0 -12807.375 579.07131 48978.9 Loop time of 343.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.396 hours/ns, 2.912 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.61 | 338.61 | 338.61 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82749 | 0.82749 | 0.229 | 0.76229 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.3881 | 3.3881 | 3.3881 | 0.0 | 1.01 Other | | 0.5696 | | | 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: 560532 ave 560532 max 560532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560532 Ave neighs/atom = 140.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0898077689, Press = -3.24895784147353 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 309.70916 -12932.274 0 -12772.181 -292.85179 49066.026 26000 315.41824 -12931.361 0 -12768.318 -365.96353 49080.649 Loop time of 336.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.523 hours/ns, 2.970 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.99 | 330.99 | 330.99 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0349 | 1.0349 | 1.0349 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.7943 | 3.7943 | 3.7943 | 0.0 | 1.13 Other | | 0.8636 | | | 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: 560296 ave 560296 max 560296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560296 Ave neighs/atom = 140.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.072966943179, Press = -2.41035582199037 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 315.41824 -12931.361 0 -12768.318 -365.96353 49080.649 27000 314.63437 -12936.118 0 -12773.48 -208.5929 49056.611 Loop time of 336.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.474 hours/ns, 2.972 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.62 | 331.62 | 331.62 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98507 | 0.98507 | 0.98507 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.1545 | 3.1545 | 3.1545 | 0.0 | 0.94 Other | | 0.7446 | | | 0.22 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: 560449 ave 560449 max 560449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560449 Ave neighs/atom = 140.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.025174384576, Press = -1.18390338977027 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 314.63437 -12936.118 0 -12773.48 -208.5929 49056.611 28000 309.71509 -12933.31 0 -12773.214 693.09707 49022.645 Loop time of 308.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.280 ns/day, 85.730 hours/ns, 3.240 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.96 | 304.96 | 304.96 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45279 | 0.45279 | 0.45279 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.7553 | 2.7553 | 2.7553 | 0.0 | 0.89 Other | | 0.4561 | | | 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: 560740 ave 560740 max 560740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560740 Ave neighs/atom = 140.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.036990778014, Press = -0.493439624067692 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 309.71509 -12933.31 0 -12773.214 693.09707 49022.645 29000 319.12309 -12925.806 0 -12760.847 1350.8816 49009.961 Loop time of 324.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.266 ns/day, 90.079 hours/ns, 3.084 timesteps/s 35.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318.83 | 318.83 | 318.83 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0687 | 1.0687 | 1.0687 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.518 | 3.518 | 3.518 | 0.0 | 1.08 Other | | 0.8645 | | | 0.27 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: 560695 ave 560695 max 560695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560695 Ave neighs/atom = 140.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.114173533853, Press = -0.853015309356798 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 319.12309 -12925.806 0 -12760.847 1350.8816 49009.961 30000 313.49563 -12933.552 0 -12771.502 1581.6622 48982.039 Loop time of 327.463 on 1 procs for 1000 steps with 4000 atoms Performance: 0.264 ns/day, 90.962 hours/ns, 3.054 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 | 322.73 | 322.73 | 322.73 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89314 | 0.89314 | 0.89314 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.3824 | 3.3824 | 3.3824 | 0.0 | 1.03 Other | | 0.4526 | | | 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: 560487 ave 560487 max 560487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560487 Ave neighs/atom = 140.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.159951334954, Press = -2.22756466973174 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 313.49563 -12933.552 0 -12771.502 1581.6622 48982.039 31000 317.25683 -12932.165 0 -12768.171 544.94747 49033.064 Loop time of 300.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.287 ns/day, 83.520 hours/ns, 3.326 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.41 | 295.41 | 295.41 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7415 | 0.7415 | 0.7415 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 3.8617 | 3.8617 | 3.8617 | 0.0 | 1.28 Other | | 0.6604 | | | 0.22 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: 560964 ave 560964 max 560964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560964 Ave neighs/atom = 140.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165480301569, Press = -2.63701551273593 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 317.25683 -12932.165 0 -12768.171 544.94747 49033.064 32000 313.07087 -12929.731 0 -12767.901 371.57265 49043.824 Loop time of 302.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.285 ns/day, 84.080 hours/ns, 3.304 timesteps/s 40.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.9 | 297.9 | 297.9 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76328 | 0.76328 | 0.76328 | 0.0 | 0.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 3.3117 | 3.3117 | 3.3117 | 0.0 | 1.09 Other | | 0.7149 | | | 0.24 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: 560731 ave 560731 max 560731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560731 Ave neighs/atom = 140.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.134999016796, Press = -2.6884956610594 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 313.07087 -12929.731 0 -12767.901 371.57265 49043.824 33000 310.12426 -12934.148 0 -12773.841 241.92172 49042.645 Loop time of 304.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.627 hours/ns, 3.282 timesteps/s 39.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.97 | 299.97 | 299.97 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74814 | 0.74814 | 0.74814 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.3409 | 3.3409 | 3.3409 | 0.0 | 1.10 Other | | 0.5955 | | | 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: 560389 ave 560389 max 560389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560389 Ave neighs/atom = 140.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.147795975985, Press = -2.64542536947746 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 310.12426 -12934.148 0 -12773.841 241.92172 49042.645 34000 311.20846 -12930.992 0 -12770.125 -800.78918 49087.759 Loop time of 365.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.642 hours/ns, 2.733 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 360.7 | 360.7 | 360.7 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64037 | 0.64037 | 0.64037 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.4924 | 3.4924 | 3.4924 | 0.0 | 0.95 Other | | 1.078 | | | 0.29 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: 560627 ave 560627 max 560627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560627 Ave neighs/atom = 140.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153712941718, Press = -3.12076214650075 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 311.20846 -12930.992 0 -12770.125 -800.78918 49087.759 35000 308.13947 -12933.068 0 -12773.787 -2260.4676 49147.62 Loop time of 370.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 102.877 hours/ns, 2.700 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 364.47 | 364.47 | 364.47 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8735 | 0.8735 | 0.8735 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.9832 | 3.9832 | 3.9832 | 0.0 | 1.08 Other | | 1.027 | | | 0.28 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: 560333 ave 560333 max 560333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560333 Ave neighs/atom = 140.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.156906428187, Press = -2.6304097006266 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 308.13947 -12933.068 0 -12773.787 -2260.4676 49147.62 36000 319.52822 -12933.701 0 -12768.534 -1426.4209 49122.536 Loop time of 362.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.792 hours/ns, 2.756 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 358.1 | 358.1 | 358.1 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67648 | 0.67648 | 0.67648 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.4483 | 3.4483 | 3.4483 | 0.0 | 0.95 Other | | 0.6321 | | | 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: 560015 ave 560015 max 560015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560015 Ave neighs/atom = 140.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.147489866098, Press = -1.61723635554147 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 319.52822 -12933.701 0 -12768.534 -1426.4209 49122.536 37000 314.39822 -12933.164 0 -12770.648 -1157.3944 49103.306 Loop time of 362.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.826 hours/ns, 2.755 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 357.39 | 357.39 | 357.39 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80732 | 0.80732 | 0.80732 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.5265 | 3.5265 | 3.5265 | 0.0 | 0.97 Other | | 1.25 | | | 0.34 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: 560472 ave 560472 max 560472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560472 Ave neighs/atom = 140.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.06788837427, Press = -0.915833171155281 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 314.39822 -12933.164 0 -12770.648 -1157.3944 49103.306 38000 315.04493 -12935.947 0 -12773.097 -105.77052 49057.295 Loop time of 355.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.718 hours/ns, 2.814 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.25 | 350.25 | 350.25 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2021 | 1.2021 | 1.2021 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.339 | 3.339 | 3.339 | 0.0 | 0.94 Other | | 0.5933 | | | 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: 560211 ave 560211 max 560211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560211 Ave neighs/atom = 140.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069446133763, Press = -0.859496514790371 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 315.04493 -12935.947 0 -12773.097 -105.77052 49057.295 39000 317.89546 -12932.354 0 -12768.03 95.2033 49054.433 Loop time of 349.237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.247 ns/day, 97.010 hours/ns, 2.863 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 | 344.34 | 344.34 | 344.34 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91374 | 0.91374 | 0.91374 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.3755 | 3.3755 | 3.3755 | 0.0 | 0.97 Other | | 0.6073 | | | 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: 560688 ave 560688 max 560688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560688 Ave neighs/atom = 140.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.043531409455, Press = -1.28780930603426 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 317.89546 -12932.354 0 -12768.03 95.2033 49054.433 40000 316.33486 -12935.741 0 -12772.224 299.51936 49039.123 Loop time of 356.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.945 hours/ns, 2.807 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 | 347.15 | 347.15 | 347.15 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4224 | 1.4224 | 1.4224 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 6.8746 | 6.8746 | 6.8746 | 0.0 | 1.93 Other | | 0.7587 | | | 0.21 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: 560634 ave 560634 max 560634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560634 Ave neighs/atom = 140.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.060045803196, Press = -1.55143856768773 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 316.33486 -12935.741 0 -12772.224 299.51936 49039.123 41000 310.85192 -12929.871 0 -12769.188 600.85832 49033.312 Loop time of 366.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.737 hours/ns, 2.730 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 356 | 356 | 356 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3853 | 1.3853 | 1.3853 | 0.0 | 0.38 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 4.2512 | 4.2512 | 4.2512 | 0.0 | 1.16 Other | | 4.616 | | | 1.26 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: 560756 ave 560756 max 560756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560756 Ave neighs/atom = 140.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.121105521319, Press = -1.784916659085 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 310.85192 -12929.871 0 -12769.188 600.85832 49033.312 42000 316.87431 -12930.404 0 -12766.608 552.62493 49037.575 Loop time of 339.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.340 hours/ns, 2.944 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 | 330.36 | 330.36 | 330.36 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82312 | 0.82312 | 0.82312 | 0.0 | 0.24 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 7.5679 | 7.5679 | 7.5679 | 0.0 | 2.23 Other | | 0.8754 | | | 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: 560734 ave 560734 max 560734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560734 Ave neighs/atom = 140.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.14111866962, Press = -1.98960593987554 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 316.87431 -12930.404 0 -12766.608 552.62493 49037.575 43000 311.33774 -12936.902 0 -12775.968 817.81129 49012.657 Loop time of 304.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.284 ns/day, 84.519 hours/ns, 3.287 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.74 | 299.74 | 299.74 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94965 | 0.94965 | 0.94965 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.0665 | 3.0665 | 3.0665 | 0.0 | 1.01 Other | | 0.5105 | | | 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: 560410 ave 560410 max 560410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560410 Ave neighs/atom = 140.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.11396795497, Press = -2.81044700590033 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 311.33774 -12936.902 0 -12775.968 817.81129 49012.657 44000 315.02291 -12930.985 0 -12768.146 -138.57481 49065.956 Loop time of 309.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.279 ns/day, 86.058 hours/ns, 3.228 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.59 | 305.59 | 305.59 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1559 | 1.1559 | 1.1559 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.5936 | 2.5936 | 2.5936 | 0.0 | 0.84 Other | | 0.4655 | | | 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: 560849 ave 560849 max 560849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560849 Ave neighs/atom = 140.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.089064392001, Press = -2.90690601956125 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 315.02291 -12930.985 0 -12768.146 -138.57481 49065.956 45000 313.73071 -12934.229 0 -12772.058 -670.77512 49084.232 Loop time of 311.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.277 ns/day, 86.597 hours/ns, 3.208 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.48 | 307.48 | 307.48 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49068 | 0.49068 | 0.49068 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.9888 | 2.9888 | 2.9888 | 0.0 | 0.96 Other | | 0.7919 | | | 0.25 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: 560468 ave 560468 max 560468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560468 Ave neighs/atom = 140.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.046104901003, Press = -2.5726093121529 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 313.73071 -12934.229 0 -12772.058 -670.77512 49084.232 46000 313.37445 -12930.516 0 -12768.529 -916.68121 49096.72 Loop time of 323.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.267 ns/day, 89.966 hours/ns, 3.088 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 | 313.7 | 313.7 | 313.7 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58757 | 0.58757 | 0.58757 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 9.0663 | 9.0663 | 9.0663 | 0.0 | 2.80 Other | | 0.5265 | | | 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: 560529 ave 560529 max 560529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560529 Ave neighs/atom = 140.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.051028483897, Press = -1.84796727119899 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 313.37445 -12930.516 0 -12768.529 -916.68121 49096.72 47000 314.52072 -12933.083 0 -12770.504 -391.3748 49072.534 Loop time of 297.934 on 1 procs for 1000 steps with 4000 atoms Performance: 0.290 ns/day, 82.760 hours/ns, 3.356 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.82 | 291.82 | 291.82 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58672 | 0.58672 | 0.58672 | 0.0 | 0.20 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 4.9345 | 4.9345 | 4.9345 | 0.0 | 1.66 Other | | 0.5944 | | | 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: 560367 ave 560367 max 560367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560367 Ave neighs/atom = 140.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029685932974, Press = -1.16853842238142 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 314.52072 -12933.083 0 -12770.504 -391.3748 49072.534 48000 306.65694 -12930.719 0 -12772.205 -43.497651 49056.587 Loop time of 295.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.293 ns/day, 82.016 hours/ns, 3.387 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.49 | 291.49 | 291.49 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49061 | 0.49061 | 0.49061 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.7412 | 2.7412 | 2.7412 | 0.0 | 0.93 Other | | 0.5364 | | | 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: 560469 ave 560469 max 560469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560469 Ave neighs/atom = 140.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.025408284058, Press = -1.40906635895956 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 306.65694 -12930.719 0 -12772.205 -43.497651 49056.587 49000 311.62071 -12933.969 0 -12772.889 212.09936 49039.173 Loop time of 294.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.294 ns/day, 81.710 hours/ns, 3.400 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.23 | 289.23 | 289.23 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65174 | 0.65174 | 0.65174 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.9266 | 3.9266 | 3.9266 | 0.0 | 1.33 Other | | 0.3465 | | | 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: 560451 ave 560451 max 560451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560451 Ave neighs/atom = 140.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.014394071993, Press = -1.37099153594808 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 311.62071 -12933.969 0 -12772.889 212.09936 49039.173 50000 316.03056 -12931.217 0 -12767.857 100.81504 49053.793 Loop time of 289.262 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.351 hours/ns, 3.457 timesteps/s 42.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.52 | 285.52 | 285.52 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80641 | 0.80641 | 0.80641 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.5856 | 2.5856 | 2.5856 | 0.0 | 0.89 Other | | 0.3469 | | | 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: 560724 ave 560724 max 560724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560724 Ave neighs/atom = 140.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.012832314116, Press = -1.39082244302975 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 316.03056 -12931.217 0 -12767.857 100.81504 49053.793 51000 313.39349 -12933.22 0 -12771.224 344.747 49037.485 Loop time of 287.925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.300 ns/day, 79.979 hours/ns, 3.473 timesteps/s 42.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.95 | 283.95 | 283.95 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.607 | 0.607 | 0.607 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.8309 | 2.8309 | 2.8309 | 0.0 | 0.98 Other | | 0.5345 | | | 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: 560506 ave 560506 max 560506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560506 Ave neighs/atom = 140.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979769013585, Press = -1.50124476823006 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 313.39349 -12933.22 0 -12771.224 344.747 49037.485 52000 318.27381 -12934.91 0 -12770.391 467.56507 49031.548 Loop time of 289.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.298 ns/day, 80.455 hours/ns, 3.453 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.69 | 285.69 | 285.69 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0762 | 1.0762 | 1.0762 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.3352 | 2.3352 | 2.3352 | 0.0 | 0.81 Other | | 0.5317 | | | 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: 560625 ave 560625 max 560625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560625 Ave neighs/atom = 140.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.969110017626, Press = -1.98369463026618 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 318.27381 -12934.91 0 -12770.391 467.56507 49031.548 53000 315.45857 -12933.972 0 -12770.908 -837.86374 49092.275 Loop time of 291.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.296 ns/day, 80.995 hours/ns, 3.430 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.09 | 287.09 | 287.09 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45097 | 0.45097 | 0.45097 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.4694 | 3.4694 | 3.4694 | 0.0 | 1.19 Other | | 0.5712 | | | 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: 560607 ave 560607 max 560607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560607 Ave neighs/atom = 140.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921845814841, Press = -2.51757532679139 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 315.45857 -12933.972 0 -12770.908 -837.86374 49092.275 54000 316.53899 -12937.621 0 -12773.998 -1492.6715 49109.466 Loop time of 288.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.299 ns/day, 80.141 hours/ns, 3.466 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.88 | 283.88 | 283.88 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81962 | 0.81962 | 0.81962 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.2907 | 3.2907 | 3.2907 | 0.0 | 1.14 Other | | 0.5162 | | | 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: 560360 ave 560360 max 560360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560360 Ave neighs/atom = 140.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913204158402, Press = -1.96257651457409 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 316.53899 -12937.621 0 -12773.998 -1492.6715 49109.466 55000 316.19654 -12931.058 0 -12767.613 -1155.4856 49099.559 Loop time of 286.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.301 ns/day, 79.672 hours/ns, 3.487 timesteps/s 42.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.22 | 282.22 | 282.22 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68919 | 0.68919 | 0.68919 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.5493 | 3.5493 | 3.5493 | 0.0 | 1.24 Other | | 0.3575 | | | 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: 560082 ave 560082 max 560082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560082 Ave neighs/atom = 140.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883520517762, Press = -1.39385717060411 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 316.19654 -12931.058 0 -12767.613 -1155.4856 49099.559 56000 313.98458 -12935.453 0 -12773.15 -675.69356 49078.573 Loop time of 263.739 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.261 hours/ns, 3.792 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.52 | 259.52 | 259.52 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68669 | 0.68669 | 0.68669 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.6532 | 2.6532 | 2.6532 | 0.0 | 1.01 Other | | 0.8825 | | | 0.33 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: 560332 ave 560332 max 560332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560332 Ave neighs/atom = 140.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.882108254228, Press = -1.1024905917272 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 313.98458 -12935.453 0 -12773.15 -675.69356 49078.573 57000 321.47718 -12931.928 0 -12765.753 -329.42124 49073.982 Loop time of 251.237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.344 ns/day, 69.788 hours/ns, 3.980 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.6 | 247.6 | 247.6 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98702 | 0.98702 | 0.98702 | 0.0 | 0.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 2.3019 | 2.3019 | 2.3019 | 0.0 | 0.92 Other | | 0.3458 | | | 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: 560429 ave 560429 max 560429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560429 Ave neighs/atom = 140.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885328881927, Press = -0.830601783297729 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 321.47718 -12931.928 0 -12765.753 -329.42124 49073.982 58000 312.56151 -12935.564 0 -12773.997 518.86546 49024.74 Loop time of 246.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.584 hours/ns, 4.050 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.29 | 243.29 | 243.29 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80942 | 0.80942 | 0.80942 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 2.1744 | 2.1744 | 2.1744 | 0.0 | 0.88 Other | | 0.6268 | | | 0.25 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: 560569 ave 560569 max 560569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560569 Ave neighs/atom = 140.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892389627082, Press = -0.937297609513039 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 312.56151 -12935.564 0 -12773.997 518.86546 49024.74 59000 309.75062 -12929.951 0 -12769.837 624.14827 49032.385 Loop time of 242.815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.356 ns/day, 67.449 hours/ns, 4.118 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.46 | 239.46 | 239.46 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46879 | 0.46879 | 0.46879 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.3417 | 2.3417 | 2.3417 | 0.0 | 0.96 Other | | 0.5446 | | | 0.22 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: 560801 ave 560801 max 560801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560801 Ave neighs/atom = 140.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887443954223, Press = -1.15895944655029 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 309.75062 -12929.951 0 -12769.837 624.14827 49032.385 60000 310.06964 -12931.356 0 -12771.078 1274.209 49000.088 Loop time of 244.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.354 ns/day, 67.878 hours/ns, 4.092 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.07 | 241.07 | 241.07 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6354 | 0.6354 | 0.6354 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.0203 | 2.0203 | 2.0203 | 0.0 | 0.83 Other | | 0.6387 | | | 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: 560440 ave 560440 max 560440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560440 Ave neighs/atom = 140.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.874521198653, Press = -1.55517836650148 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 310.06964 -12931.356 0 -12771.078 1274.209 49000.088 61000 309.50401 -12933.156 0 -12773.17 758.66546 49020.281 Loop time of 247.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.623 hours/ns, 4.048 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.54 | 243.54 | 243.54 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57788 | 0.57788 | 0.57788 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.1537 | 2.1537 | 2.1537 | 0.0 | 0.87 Other | | 0.7738 | | | 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: 560663 ave 560663 max 560663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560663 Ave neighs/atom = 140.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866028696431, Press = -2.3301450214705 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 309.50401 -12933.156 0 -12773.17 758.66546 49020.281 62000 320.11187 -12934.032 0 -12768.563 -355.97274 49069.062 Loop time of 244.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.353 ns/day, 68.042 hours/ns, 4.082 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241 | 241 | 241 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84685 | 0.84685 | 0.84685 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.574 | 2.574 | 2.574 | 0.0 | 1.05 Other | | 0.5299 | | | 0.22 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: 560467 ave 560467 max 560467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560467 Ave neighs/atom = 140.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830892404947, Press = -2.15004984362876 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 320.11187 -12934.032 0 -12768.563 -355.97274 49069.062 63000 308.02407 -12929.862 0 -12770.64 -584.79155 49082.15 Loop time of 239.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.567 hours/ns, 4.173 timesteps/s 51.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.29 | 236.29 | 236.29 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36886 | 0.36886 | 0.36886 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.5454 | 2.5454 | 2.5454 | 0.0 | 1.06 Other | | 0.4343 | | | 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: 560632 ave 560632 max 560632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560632 Ave neighs/atom = 140.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826745418144, Press = -1.59297967239297 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 308.02407 -12929.862 0 -12770.64 -584.79155 49082.15 64000 310.88472 -12932.283 0 -12771.583 -625.62034 49081.236 Loop time of 229.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.376 ns/day, 63.842 hours/ns, 4.351 timesteps/s 53.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.12 | 226.12 | 226.12 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57798 | 0.57798 | 0.57798 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.3713 | 2.3713 | 2.3713 | 0.0 | 1.03 Other | | 0.7622 | | | 0.33 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: 560338 ave 560338 max 560338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560338 Ave neighs/atom = 140.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862077829025, Press = -1.34107821298102 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 310.88472 -12932.283 0 -12771.583 -625.62034 49081.236 65000 310.02901 -12932.115 0 -12771.858 -199.55347 49064.296 Loop time of 231.433 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.287 hours/ns, 4.321 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.83 | 227.83 | 227.83 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89551 | 0.89551 | 0.89551 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.253 | 2.253 | 2.253 | 0.0 | 0.97 Other | | 0.4565 | | | 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: 560469 ave 560469 max 560469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560469 Ave neighs/atom = 140.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891480151098, Press = -0.981705528673496 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 310.02901 -12932.115 0 -12771.858 -199.55347 49064.296 66000 317.37924 -12930.704 0 -12766.647 -67.243365 49062.922 Loop time of 232.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.453 hours/ns, 4.310 timesteps/s 52.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.27 | 228.27 | 228.27 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38317 | 0.38317 | 0.38317 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.9422 | 2.9422 | 2.9422 | 0.0 | 1.27 Other | | 0.4311 | | | 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: 560364 ave 560364 max 560364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560364 Ave neighs/atom = 140.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921061677525, Press = -0.865030115533633 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 317.37924 -12930.704 0 -12766.647 -67.243365 49062.922 67000 311.50599 -12933.02 0 -12771.999 398.96693 49036.084 Loop time of 261.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.330 ns/day, 72.754 hours/ns, 3.818 timesteps/s 46.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.27 | 258.27 | 258.27 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68552 | 0.68552 | 0.68552 | 0.0 | 0.26 Output | 0.019481 | 0.019481 | 0.019481 | 0.0 | 0.01 Modify | 2.2263 | 2.2263 | 2.2263 | 0.0 | 0.85 Other | | 0.7157 | | | 0.27 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: 560446 ave 560446 max 560446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560446 Ave neighs/atom = 140.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943446833751, Press = -0.939238595320945 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 311.50599 -12933.02 0 -12771.999 398.96693 49036.084 68000 313.65212 -12930.242 0 -12768.112 860.37236 49024.73 Loop time of 275.647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.569 hours/ns, 3.628 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.5 | 271.5 | 271.5 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64002 | 0.64002 | 0.64002 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.8557 | 2.8557 | 2.8557 | 0.0 | 1.04 Other | | 0.6561 | | | 0.24 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: 560761 ave 560761 max 560761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560761 Ave neighs/atom = 140.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972291971812, Press = -1.17827969586939 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 313.65212 -12930.242 0 -12768.112 860.37236 49024.73 69000 318.62387 -12932.207 0 -12767.507 932.98244 49011.981 Loop time of 278.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.307 hours/ns, 3.593 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.92 | 273.92 | 273.92 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9187 | 0.9187 | 0.9187 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 2.6946 | 2.6946 | 2.6946 | 0.0 | 0.97 Other | | 0.7743 | | | 0.28 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: 560911 ave 560911 max 560911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560911 Ave neighs/atom = 140.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.974629058276, Press = -1.60343409406955 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 318.62387 -12932.207 0 -12767.507 932.98244 49011.981 70000 307.47393 -12935.104 0 -12776.167 789.26932 49013.361 Loop time of 280.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.838 hours/ns, 3.569 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.33 | 276.33 | 276.33 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63713 | 0.63713 | 0.63713 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.7784 | 2.7784 | 2.7784 | 0.0 | 0.99 Other | | 0.4745 | | | 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: 560628 ave 560628 max 560628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560628 Ave neighs/atom = 140.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952638851833, Press = -1.85825601486558 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 307.47393 -12935.104 0 -12776.167 789.26932 49013.361 71000 314.21465 -12932.561 0 -12770.139 -342.76497 49068.395 Loop time of 279.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.756 hours/ns, 3.572 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.05 | 276.05 | 276.05 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72046 | 0.72046 | 0.72046 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.6971 | 2.6971 | 2.6971 | 0.0 | 0.96 Other | | 0.4526 | | | 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: 560760 ave 560760 max 560760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560760 Ave neighs/atom = 140.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943410368379, Press = -1.67704905212862 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 314.21465 -12932.561 0 -12770.139 -342.76497 49068.395 72000 315.44955 -12931.912 0 -12768.852 -313.00793 49068.382 Loop time of 277.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 77.031 hours/ns, 3.606 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 | 273.48 | 273.48 | 273.48 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57731 | 0.57731 | 0.57731 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.6953 | 2.6953 | 2.6953 | 0.0 | 0.97 Other | | 0.5598 | | | 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: 560333 ave 560333 max 560333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560333 Ave neighs/atom = 140.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917578533078, Press = -1.20699468636435 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 315.44955 -12931.912 0 -12768.852 -313.00793 49068.382 73000 316.7568 -12932.252 0 -12768.517 -244.35562 49065.053 Loop time of 325.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.266 ns/day, 90.361 hours/ns, 3.074 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 | 320.42 | 320.42 | 320.42 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.238 | 1.238 | 1.238 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.0267 | 3.0267 | 3.0267 | 0.0 | 0.93 Other | | 0.6094 | | | 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: 560247 ave 560247 max 560247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560247 Ave neighs/atom = 140.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918995359114, Press = -1.11117001083294 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 316.7568 -12932.252 0 -12768.517 -244.35562 49065.053 74000 308.79462 -12931.502 0 -12771.883 -204.51141 49061.853 Loop time of 336.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.611 hours/ns, 2.967 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.22 | 332.22 | 332.22 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8967 | 0.8967 | 0.8967 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.8857 | 2.8857 | 2.8857 | 0.0 | 0.86 Other | | 0.9958 | | | 0.30 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: 560395 ave 560395 max 560395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560395 Ave neighs/atom = 140.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940985280251, Press = -1.03115448686903 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 308.79462 -12931.502 0 -12771.883 -204.51141 49061.853 75000 318.14119 -12929.479 0 -12765.028 -125.30948 49067.135 Loop time of 354.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.244 ns/day, 98.478 hours/ns, 2.821 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 | 349.03 | 349.03 | 349.03 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0487 | 1.0487 | 1.0487 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.5693 | 3.5693 | 3.5693 | 0.0 | 1.01 Other | | 0.8742 | | | 0.25 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: 560505 ave 560505 max 560505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560505 Ave neighs/atom = 140.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.962094783877, Press = -0.931003848955258 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 318.14119 -12929.479 0 -12765.028 -125.30948 49067.135 76000 315.55499 -12932.96 0 -12769.846 167.99227 49048.657 Loop time of 338.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.087 hours/ns, 2.952 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.44 | 334.44 | 334.44 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0604 | 1.0604 | 1.0604 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.7005 | 2.7005 | 2.7005 | 0.0 | 0.80 Other | | 0.5114 | | | 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: 560601 ave 560601 max 560601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560601 Ave neighs/atom = 140.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959600263696, Press = -0.97909379942634 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 315.55499 -12932.96 0 -12769.846 167.99227 49048.657 77000 312.02021 -12933.937 0 -12772.65 -92.667876 49053.476 Loop time of 344.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.251 ns/day, 95.733 hours/ns, 2.902 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 | 338.86 | 338.86 | 338.86 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.102 | 1.102 | 1.102 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.9054 | 3.9054 | 3.9054 | 0.0 | 1.13 Other | | 0.7691 | | | 0.22 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: 560509 ave 560509 max 560509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560509 Ave neighs/atom = 140.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951545148703, Press = -1.20959935864352 Setting up Verlet run ... Unit style : metal Current step : 77000 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 77000 312.02021 -12933.937 0 -12772.65 -92.667876 49053.476 78000 311.4389 -12932.161 0 -12771.175 -371.74838 49078.597 Loop time of 339.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.171 hours/ns, 2.950 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 | 333.9 | 333.9 | 333.9 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63533 | 0.63533 | 0.63533 | 0.0 | 0.19 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 3.461 | 3.461 | 3.461 | 0.0 | 1.02 Other | | 1.021 | | | 0.30 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: 560433 ave 560433 max 560433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560433 Ave neighs/atom = 140.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919742188654, Press = -1.41464014546319 Setting up Verlet run ... Unit style : metal Current step : 78000 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 78000 311.4389 -12932.161 0 -12771.175 -371.74838 49078.597 79000 310.20331 -12931.134 0 -12770.787 -1270.4764 49111.32 Loop time of 342.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.229 hours/ns, 2.917 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338 | 338 | 338 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67864 | 0.67864 | 0.67864 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.625 | 3.625 | 3.625 | 0.0 | 1.06 Other | | 0.5169 | | | 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: 560461 ave 560461 max 560461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560461 Ave neighs/atom = 140.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918404254552, Press = -1.49777826900788 Setting up Verlet run ... Unit style : metal Current step : 79000 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 79000 310.20331 -12931.134 0 -12770.787 -1270.4764 49111.32 80000 309.22067 -12931.344 0 -12771.504 -1316.1797 49112.746 Loop time of 328.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.263 ns/day, 91.324 hours/ns, 3.042 timesteps/s 37.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.11 | 324.11 | 324.11 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74293 | 0.74293 | 0.74293 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 3.2971 | 3.2971 | 3.2971 | 0.0 | 1.00 Other | | 0.6141 | | | 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: 560101 ave 560101 max 560101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560101 Ave neighs/atom = 140.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897918218932, Press = -1.21762436317136 Setting up Verlet run ... Unit style : metal Current step : 80000 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 80000 309.22067 -12931.344 0 -12771.504 -1316.1797 49112.746 81000 305.41978 -12930.564 0 -12772.689 -1556.1687 49123.638 Loop time of 341.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.883 hours/ns, 2.928 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.17 | 338.17 | 338.17 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48288 | 0.48288 | 0.48288 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.5261 | 2.5261 | 2.5261 | 0.0 | 0.74 Other | | 0.3967 | | | 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: 560151 ave 560151 max 560151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560151 Ave neighs/atom = 140.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897474066301, Press = -0.997031951507364 Setting up Verlet run ... Unit style : metal Current step : 81000 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 81000 305.41978 -12930.564 0 -12772.689 -1556.1687 49123.638 82000 315.90913 -12930.088 0 -12766.791 -1027.1202 49109.572 Loop time of 332.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.384 hours/ns, 3.007 timesteps/s 37.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 327.75 | 327.75 | 327.75 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58738 | 0.58738 | 0.58738 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.5702 | 3.5702 | 3.5702 | 0.0 | 1.07 Other | | 0.675 | | | 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: 560302 ave 560302 max 560302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560302 Ave neighs/atom = 140.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890219122849, Press = -0.521874832950164 Setting up Verlet run ... Unit style : metal Current step : 82000 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 82000 315.90913 -12930.088 0 -12766.791 -1027.1202 49109.572 83000 310.48038 -12932.66 0 -12772.169 -11.797123 49052.658 Loop time of 335.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.257 ns/day, 93.258 hours/ns, 2.979 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.65 | 330.65 | 330.65 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74824 | 0.74824 | 0.74824 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.8491 | 3.8491 | 3.8491 | 0.0 | 1.15 Other | | 0.4828 | | | 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: 560342 ave 560342 max 560342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560342 Ave neighs/atom = 140.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898576900798, Press = -0.614162581169575 Setting up Verlet run ... Unit style : metal Current step : 83000 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 83000 310.48038 -12932.66 0 -12772.169 -11.797123 49052.658 84000 314.4166 -12928.649 0 -12766.124 225.67598 49053.25 Loop time of 323.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.267 ns/day, 89.953 hours/ns, 3.088 timesteps/s 38.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.5 | 319.5 | 319.5 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65054 | 0.65054 | 0.65054 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.3257 | 3.3257 | 3.3257 | 0.0 | 1.03 Other | | 0.3561 | | | 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: 560314 ave 560314 max 560314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560314 Ave neighs/atom = 140.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913468894839, Press = -0.687576815249314 Setting up Verlet run ... Unit style : metal Current step : 84000 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 84000 314.4166 -12928.649 0 -12766.124 225.67598 49053.25 85000 308.56353 -12932.725 0 -12773.225 135.68156 49047.878 Loop time of 306.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.282 ns/day, 85.050 hours/ns, 3.266 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.76 | 301.76 | 301.76 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61717 | 0.61717 | 0.61717 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.8658 | 2.8658 | 2.8658 | 0.0 | 0.94 Other | | 0.9402 | | | 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: 560565 ave 560565 max 560565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560565 Ave neighs/atom = 140.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930195593839, Press = -0.573811468039744 Setting up Verlet run ... Unit style : metal Current step : 85000 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 85000 308.56353 -12932.725 0 -12773.225 135.68156 49047.878 86000 314.38371 -12928.962 0 -12766.454 941.4292 49021.948 Loop time of 296.809 on 1 procs for 1000 steps with 4000 atoms Performance: 0.291 ns/day, 82.447 hours/ns, 3.369 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.27 | 292.27 | 292.27 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62097 | 0.62097 | 0.62097 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.2771 | 3.2771 | 3.2771 | 0.0 | 1.10 Other | | 0.6422 | | | 0.22 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: 560373 ave 560373 max 560373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560373 Ave neighs/atom = 140.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.947927705431, Press = -0.314104400954118 Setting up Verlet run ... Unit style : metal Current step : 86000 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 86000 314.38371 -12928.962 0 -12766.454 941.4292 49021.948 87000 315.53926 -12933.664 0 -12770.558 1912.2733 48971.68 Loop time of 276.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.767 hours/ns, 3.618 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.21 | 272.21 | 272.21 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71617 | 0.71617 | 0.71617 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.8486 | 2.8486 | 2.8486 | 0.0 | 1.03 Other | | 0.5872 | | | 0.21 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: 560509 ave 560509 max 560509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560509 Ave neighs/atom = 140.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.964389206281, Press = -0.46004232220753 Setting up Verlet run ... Unit style : metal Current step : 87000 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 87000 315.53926 -12933.664 0 -12770.558 1912.2733 48971.68 88000 318.75048 -12929.217 0 -12764.451 1816.1903 48983.688 Loop time of 272.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.317 ns/day, 75.681 hours/ns, 3.670 timesteps/s 45.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.4 | 268.4 | 268.4 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80742 | 0.80742 | 0.80742 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.5758 | 2.5758 | 2.5758 | 0.0 | 0.95 Other | | 0.6644 | | | 0.24 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: 560989 ave 560989 max 560989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560989 Ave neighs/atom = 140.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.989342592936, Press = -0.923171914215442 Setting up Verlet run ... Unit style : metal Current step : 88000 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 88000 318.75048 -12929.217 0 -12764.451 1816.1903 48983.688 89000 307.60313 -12930.672 0 -12771.669 1320.5151 49000.709 Loop time of 272.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.317 ns/day, 75.687 hours/ns, 3.670 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.26 | 268.26 | 268.26 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82604 | 0.82604 | 0.82604 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.8045 | 2.8045 | 2.8045 | 0.0 | 1.03 Other | | 0.5854 | | | 0.21 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: 560762 ave 560762 max 560762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560762 Ave neighs/atom = 140.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.998647158732, Press = -1.09330526908099 Setting up Verlet run ... Unit style : metal Current step : 89000 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 89000 307.60313 -12930.672 0 -12771.669 1320.5151 49000.709 90000 309.82765 -12929.592 0 -12769.438 384.03364 49039.274 Loop time of 273.706 on 1 procs for 1000 steps with 4000 atoms Performance: 0.316 ns/day, 76.029 hours/ns, 3.654 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.86 | 269.86 | 269.86 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23463 | 0.23463 | 0.23463 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.9732 | 2.9732 | 2.9732 | 0.0 | 1.09 Other | | 0.6376 | | | 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: 560920 ave 560920 max 560920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560920 Ave neighs/atom = 140.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993656829009, Press = -1.20318629319544 Setting up Verlet run ... Unit style : metal Current step : 90000 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 90000 309.82765 -12929.592 0 -12769.438 384.03364 49039.274 91000 304.55654 -12935.439 0 -12778.011 -26.80761 49045.244 Loop time of 280.503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.918 hours/ns, 3.565 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.96 | 276.96 | 276.96 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86954 | 0.86954 | 0.86954 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.2591 | 2.2591 | 2.2591 | 0.0 | 0.81 Other | | 0.4159 | | | 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: 560490 ave 560490 max 560490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560490 Ave neighs/atom = 140.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979559212979, Press = -1.21067866258831 Setting up Verlet run ... Unit style : metal Current step : 91000 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 91000 304.55654 -12935.439 0 -12778.011 -26.80761 49045.244 92000 317.13093 -12930.613 0 -12766.685 -718.82522 49091.763 Loop time of 283.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.305 ns/day, 78.794 hours/ns, 3.525 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.64 | 279.64 | 279.64 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.117 | 1.117 | 1.117 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.7054 | 2.7054 | 2.7054 | 0.0 | 0.95 Other | | 0.198 | | | 0.07 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: 560581 ave 560581 max 560581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560581 Ave neighs/atom = 140.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.960047047871, Press = -1.37623248377696 Setting up Verlet run ... Unit style : metal Current step : 92000 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 92000 317.13093 -12930.613 0 -12766.685 -718.82522 49091.763 93000 312.29277 -12932.012 0 -12770.585 -1992.7611 49143.075 Loop time of 281.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.256 hours/ns, 3.550 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.97 | 277.97 | 277.97 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61764 | 0.61764 | 0.61764 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.7424 | 2.7424 | 2.7424 | 0.0 | 0.97 Other | | 0.388 | | | 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: 560236 ave 560236 max 560236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560236 Ave neighs/atom = 140.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.962346913757, Press = -1.30331257320295 Setting up Verlet run ... Unit style : metal Current step : 93000 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 93000 312.29277 -12932.012 0 -12770.585 -1992.7611 49143.075 94000 308.3637 -12925.018 0 -12765.622 -1580.5193 49135.468 Loop time of 275.092 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.414 hours/ns, 3.635 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.96 | 270.96 | 270.96 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53516 | 0.53516 | 0.53516 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.0019 | 3.0019 | 3.0019 | 0.0 | 1.09 Other | | 0.5972 | | | 0.22 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: 560047 ave 560047 max 560047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560047 Ave neighs/atom = 140.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.980273692024, Press = -0.832165326962417 Setting up Verlet run ... Unit style : metal Current step : 94000 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 94000 308.3637 -12925.018 0 -12765.622 -1580.5193 49135.468 95000 308.66746 -12930.412 0 -12770.859 -810.62063 49093.785 Loop time of 275.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.537 hours/ns, 3.629 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.71 | 271.71 | 271.71 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38017 | 0.38017 | 0.38017 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.9737 | 2.9737 | 2.9737 | 0.0 | 1.08 Other | | 0.4666 | | | 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: 559917 ave 559917 max 559917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559917 Ave neighs/atom = 139.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.994239467582, Press = -0.659941984958969 Setting up Verlet run ... Unit style : metal Current step : 95000 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 95000 308.66746 -12930.412 0 -12770.859 -810.62063 49093.785 96000 313.97009 -12930.63 0 -12768.335 -462.87846 49077.567 Loop time of 277.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 77.000 hours/ns, 3.608 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.87 | 273.87 | 273.87 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6867 | 0.6867 | 0.6867 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.2757 | 2.2757 | 2.2757 | 0.0 | 0.82 Other | | 0.3685 | | | 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: 560404 ave 560404 max 560404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560404 Ave neighs/atom = 140.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.01980113455, Press = -0.487697088301238 Setting up Verlet run ... Unit style : metal Current step : 96000 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 96000 313.97009 -12930.63 0 -12768.335 -462.87846 49077.567 97000 317.77641 -12931.232 0 -12766.97 -89.450095 49062.141 Loop time of 272.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.317 ns/day, 75.614 hours/ns, 3.674 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.5 | 267.5 | 267.5 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97999 | 0.97999 | 0.97999 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.0556 | 3.0556 | 3.0556 | 0.0 | 1.12 Other | | 0.6787 | | | 0.25 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: 560074 ave 560074 max 560074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560074 Ave neighs/atom = 140.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.02455242524, Press = -0.5405804154428 Setting up Verlet run ... Unit style : metal Current step : 97000 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 97000 317.77641 -12931.232 0 -12766.97 -89.450095 49062.141 98000 310.51108 -12934.213 0 -12773.706 358.49955 49039.625 Loop time of 275.519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.314 ns/day, 76.533 hours/ns, 3.630 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272 | 272 | 272 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.077 | 1.077 | 1.077 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.9867 | 1.9867 | 1.9867 | 0.0 | 0.72 Other | | 0.4536 | | | 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: 560375 ave 560375 max 560375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560375 Ave neighs/atom = 140.094 Neighbor list builds = 0 Dangerous builds = 0 49055.464742318 ALL DONE Total wall time: 8:42:25