LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.81776 2.81776 2.81776 Created orthogonal box = (0 0 0) to (28.1776 28.1776 28.1776) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.1228 ghost atom cutoff = 11.1228 binsize = 5.5614, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.214 | 6.214 | 6.214 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -16710.931 0 -16630.015 3863.1331 22372.284 1000 303.95827 -16986.937 0 -16908.397 9328.3177 22214.028 Loop time of 15.7755 on 1 procs for 1000 steps with 2000 atoms Performance: 5.477 ns/day, 4.382 hours/ns, 63.389 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 | 15.423 | 15.423 | 15.423 | 0.0 | 97.77 Neigh | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.81 Comm | 0.081784 | 0.081784 | 0.081784 | 0.0 | 0.52 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.11905 | 0.11905 | 0.11905 | 0.0 | 0.75 Other | | 0.02345 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721180 ave 721180 max 721180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721180 Ave neighs/atom = 360.59 Neighbor list builds = 3 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) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 303.95827 -16986.937 0 -16908.397 9328.3177 22214.028 2000 319.63685 -16982.345 0 -16899.753 537.86616 22238.887 Loop time of 17.8268 on 1 procs for 1000 steps with 2000 atoms Performance: 4.847 ns/day, 4.952 hours/ns, 56.095 timesteps/s 40.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.567 | 17.567 | 17.567 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067844 | 0.067844 | 0.067844 | 0.0 | 0.38 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16616 | 0.16616 | 0.16616 | 0.0 | 0.93 Other | | 0.02596 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722728 ave 722728 max 722728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722728 Ave neighs/atom = 361.364 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) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 319.63685 -16982.345 0 -16899.753 537.86616 22238.887 3000 314.55223 -16981.028 0 -16899.75 -623.58879 22242.474 Loop time of 18.331 on 1 procs for 1000 steps with 2000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.552 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdkdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.993 | 14.993 | 14.993 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092142 | 0.092142 | 0.092142 | 0.0 | 0.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17047 | 0.17047 | 0.17047 | 0.0 | 1.12 Other | | 0.01237 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9479 ave 9479 max 9479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721918 ave 721918 max 721918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721918 Ave neighs/atom = 360.959 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) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 256.26361 -16997.957 0 -16931.741 -962.43621 22226.946 4000 248.08677 -16999.026 0 -16934.923 -1085.9378 22226.978 Loop time of 16.3602 on 1 procs for 1000 steps with 2000 atoms Performance: 5.281 ns/day, 4.544 hours/ns, 61.124 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.09 | 16.09 | 16.09 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059257 | 0.059257 | 0.059257 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.92 Other | | 0.06017 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9491 ave 9491 max 9491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721836 ave 721836 max 721836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721836 Ave neighs/atom = 360.918 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) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 248.08677 -16999.026 0 -16934.923 -1085.9378 22226.978 5000 256.98128 -16996.096 0 -16929.695 2129.0385 22221.285 Loop time of 17.1576 on 1 procs for 1000 steps with 2000 atoms Performance: 5.036 ns/day, 4.766 hours/ns, 58.283 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.965 | 16.965 | 16.965 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073905 | 0.073905 | 0.073905 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.089117 | 0.089117 | 0.089117 | 0.0 | 0.52 Other | | 0.02937 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9474 ave 9474 max 9474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721676 ave 721676 max 721676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721676 Ave neighs/atom = 360.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 257.48348636916, Press = -263.927353344354 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 256.98128 -16996.096 0 -16929.695 2129.0385 22221.285 6000 245.5687 -16998.638 0 -16935.185 -325.65364 22225.16 Loop time of 17.0158 on 1 procs for 1000 steps with 2000 atoms Performance: 5.078 ns/day, 4.727 hours/ns, 58.769 timesteps/s 42.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.712 | 16.712 | 16.712 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092526 | 0.092526 | 0.092526 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18924 | 0.18924 | 0.18924 | 0.0 | 1.11 Other | | 0.02241 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722123 ave 722123 max 722123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722123 Ave neighs/atom = 361.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.523150847733, Press = 11.2225054777303 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 245.5687 -16998.638 0 -16935.185 -325.65364 22225.16 7000 259.37576 -16997.759 0 -16930.738 -114.52946 22225.514 Loop time of 17.4718 on 1 procs for 1000 steps with 2000 atoms Performance: 4.945 ns/day, 4.853 hours/ns, 57.235 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 | 17.195 | 17.195 | 17.195 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076326 | 0.076326 | 0.076326 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.18779 | 0.18779 | 0.18779 | 0.0 | 1.07 Other | | 0.01251 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9479 ave 9479 max 9479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721834 ave 721834 max 721834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721834 Ave neighs/atom = 360.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.571753941485, Press = -41.7468564370092 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 259.37576 -16997.759 0 -16930.738 -114.52946 22225.514 8000 252.6897 -16998.35 0 -16933.058 4590.8981 22214.671 Loop time of 15.5939 on 1 procs for 1000 steps with 2000 atoms Performance: 5.541 ns/day, 4.332 hours/ns, 64.128 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.27 | 15.27 | 15.27 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050864 | 0.050864 | 0.050864 | 0.0 | 0.33 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.23772 | 0.23772 | 0.23772 | 0.0 | 1.52 Other | | 0.03488 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721891 ave 721891 max 721891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721891 Ave neighs/atom = 360.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.200186786675, Press = 26.6634026466626 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 252.6897 -16998.35 0 -16933.058 4590.8981 22214.671 9000 251.02573 -16998.091 0 -16933.228 -4289.8691 22234.292 Loop time of 16.6413 on 1 procs for 1000 steps with 2000 atoms Performance: 5.192 ns/day, 4.623 hours/ns, 60.092 timesteps/s 45.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.402 | 16.402 | 16.402 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046733 | 0.046733 | 0.046733 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13784 | 0.13784 | 0.13784 | 0.0 | 0.83 Other | | 0.05493 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9496 ave 9496 max 9496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722206 ave 722206 max 722206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722206 Ave neighs/atom = 361.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.387025838958, Press = -14.6115986919224 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 251.02573 -16998.091 0 -16933.228 -4289.8691 22234.292 10000 261.35016 -16998.542 0 -16931.011 1737.4104 22220.35 Loop time of 18.3661 on 1 procs for 1000 steps with 2000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.448 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 | 18.065 | 18.065 | 18.065 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12501 | 0.12501 | 0.12501 | 0.0 | 0.68 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.62 Other | | 0.06312 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9487 ave 9487 max 9487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721265 ave 721265 max 721265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721265 Ave neighs/atom = 360.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.226194933736, Press = -1.57696556786603 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 261.35016 -16998.542 0 -16931.011 1737.4104 22220.35 11000 247.38553 -16998.408 0 -16934.486 -1724.9947 22228.51 Loop time of 17.5029 on 1 procs for 1000 steps with 2000 atoms Performance: 4.936 ns/day, 4.862 hours/ns, 57.133 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.214 | 17.214 | 17.214 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.86 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12601 | 0.12601 | 0.12601 | 0.0 | 0.72 Other | | 0.0127 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9489 ave 9489 max 9489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722175 ave 722175 max 722175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722175 Ave neighs/atom = 361.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.2340465786, Press = -2.84130978665652 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 247.38553 -16998.408 0 -16934.486 -1724.9947 22228.51 12000 258.45023 -16999.426 0 -16932.645 718.21708 22221.381 Loop time of 17.7081 on 1 procs for 1000 steps with 2000 atoms Performance: 4.879 ns/day, 4.919 hours/ns, 56.471 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 | 17.388 | 17.388 | 17.388 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076298 | 0.076298 | 0.076298 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.1995 | 0.1995 | 0.1995 | 0.0 | 1.13 Other | | 0.04415 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9479 ave 9479 max 9479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721830 ave 721830 max 721830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721830 Ave neighs/atom = 360.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459814205156, Press = -7.14806598981915 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 258.45023 -16999.426 0 -16932.645 718.21708 22221.381 13000 260.73138 -16998.558 0 -16931.187 -958.82418 22226.98 Loop time of 17.0581 on 1 procs for 1000 steps with 2000 atoms Performance: 5.065 ns/day, 4.738 hours/ns, 58.623 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 | 16.783 | 16.783 | 16.783 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076782 | 0.076782 | 0.076782 | 0.0 | 0.45 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.17438 | 0.17438 | 0.17438 | 0.0 | 1.02 Other | | 0.02431 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722241 ave 722241 max 722241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722241 Ave neighs/atom = 361.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.574455155186, Press = 3.14713933747997 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 260.73138 -16998.558 0 -16931.187 -958.82418 22226.98 14000 255.91076 -16997.785 0 -16931.66 -2527.4816 22231.221 Loop time of 16.2243 on 1 procs for 1000 steps with 2000 atoms Performance: 5.325 ns/day, 4.507 hours/ns, 61.636 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.933 | 15.933 | 15.933 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068762 | 0.068762 | 0.068762 | 0.0 | 0.42 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.17785 | 0.17785 | 0.17785 | 0.0 | 1.10 Other | | 0.04485 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721690 ave 721690 max 721690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721690 Ave neighs/atom = 360.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.863768540087, Press = -13.6491914192229 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 255.91076 -16997.785 0 -16931.66 -2527.4816 22231.221 15000 251.53845 -16996.768 0 -16931.773 4769.145 22214.747 Loop time of 16.374 on 1 procs for 1000 steps with 2000 atoms Performance: 5.277 ns/day, 4.548 hours/ns, 61.072 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.169 | 16.169 | 16.169 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047931 | 0.047931 | 0.047931 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11607 | 0.11607 | 0.11607 | 0.0 | 0.71 Other | | 0.04079 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9467 ave 9467 max 9467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721497 ave 721497 max 721497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721497 Ave neighs/atom = 360.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.832178436264, Press = 3.59019834871675 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 251.53845 -16996.768 0 -16931.773 4769.145 22214.747 16000 248.50285 -16998.473 0 -16934.262 -3370.8064 22231.876 Loop time of 15.9492 on 1 procs for 1000 steps with 2000 atoms Performance: 5.417 ns/day, 4.430 hours/ns, 62.699 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 | 15.723 | 15.723 | 15.723 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072869 | 0.072869 | 0.072869 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1249 | 0.1249 | 0.1249 | 0.0 | 0.78 Other | | 0.02795 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9493 ave 9493 max 9493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722146 ave 722146 max 722146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722146 Ave neighs/atom = 361.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.936628955032, Press = -4.37637736533934 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 248.50285 -16998.473 0 -16934.262 -3370.8064 22231.876 17000 251.38087 -16997.62 0 -16932.666 4112.4944 22215.857 Loop time of 17.1684 on 1 procs for 1000 steps with 2000 atoms Performance: 5.032 ns/day, 4.769 hours/ns, 58.246 timesteps/s 41.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.888 | 16.888 | 16.888 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07842 | 0.07842 | 0.07842 | 0.0 | 0.46 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.16949 | 0.16949 | 0.16949 | 0.0 | 0.99 Other | | 0.03235 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9467 ave 9467 max 9467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721668 ave 721668 max 721668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721668 Ave neighs/atom = 360.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.861067474543, Press = -1.27181695770376 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 251.38087 -16997.62 0 -16932.666 4112.4944 22215.857 18000 257.07454 -16998.882 0 -16932.456 -4379.176 22234.415 Loop time of 16.8058 on 1 procs for 1000 steps with 2000 atoms Performance: 5.141 ns/day, 4.668 hours/ns, 59.503 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 | 16.556 | 16.556 | 16.556 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061351 | 0.061351 | 0.061351 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.95 Other | | 0.02848 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722132 ave 722132 max 722132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722132 Ave neighs/atom = 361.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.600691320597, Press = -0.955512853816521 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 257.07454 -16998.882 0 -16932.456 -4379.176 22234.415 19000 251.05928 -16999.679 0 -16934.808 4007.1776 22213.856 Loop time of 16.9788 on 1 procs for 1000 steps with 2000 atoms Performance: 5.089 ns/day, 4.716 hours/ns, 58.897 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.781 | 16.781 | 16.781 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060311 | 0.060311 | 0.060311 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.66 Other | | 0.02484 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9478 ave 9478 max 9478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721513 ave 721513 max 721513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721513 Ave neighs/atom = 360.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.484191369788, Press = -3.58418277969566 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 251.05928 -16999.679 0 -16934.808 4007.1776 22213.856 20000 252.6552 -16997.589 0 -16932.306 -4867.0137 22235.836 Loop time of 15.1619 on 1 procs for 1000 steps with 2000 atoms Performance: 5.698 ns/day, 4.212 hours/ns, 65.955 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.024 | 15.024 | 15.024 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038509 | 0.038509 | 0.038509 | 0.0 | 0.25 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.086605 | 0.086605 | 0.086605 | 0.0 | 0.57 Other | | 0.01259 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9497 ave 9497 max 9497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722403 ave 722403 max 722403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722403 Ave neighs/atom = 361.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436019201769, Press = 5.85397858369689 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 252.6552 -16997.589 0 -16932.306 -4867.0137 22235.836 21000 259.36396 -16996.445 0 -16929.428 -225.4818 22226.9 Loop time of 14.2255 on 1 procs for 1000 steps with 2000 atoms Performance: 6.074 ns/day, 3.952 hours/ns, 70.296 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 | 13.991 | 13.991 | 13.991 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057995 | 0.057995 | 0.057995 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 1.05 Other | | 0.02623 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721371 ave 721371 max 721371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721371 Ave neighs/atom = 360.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481966879178, Press = -6.80795675496651 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 259.36396 -16996.445 0 -16929.428 -225.4818 22226.9 22000 252.02835 -16998.46 0 -16933.338 1930.6547 22219.829 Loop time of 16.123 on 1 procs for 1000 steps with 2000 atoms Performance: 5.359 ns/day, 4.479 hours/ns, 62.023 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.854 | 15.854 | 15.854 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08408 | 0.08408 | 0.08408 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17292 | 0.17292 | 0.17292 | 0.0 | 1.07 Other | | 0.01236 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9485 ave 9485 max 9485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721804 ave 721804 max 721804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721804 Ave neighs/atom = 360.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.579620855223, Press = 2.3259645419043 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 252.02835 -16998.46 0 -16933.338 1930.6547 22219.829 23000 253.19668 -16997.757 0 -16932.333 -2859.6017 22231.737 Loop time of 16.0218 on 1 procs for 1000 steps with 2000 atoms Performance: 5.393 ns/day, 4.450 hours/ns, 62.415 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11803 | 0.11803 | 0.11803 | 0.0 | 0.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17257 | 0.17257 | 0.17257 | 0.0 | 1.08 Other | | 0.04174 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9467 ave 9467 max 9467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722192 ave 722192 max 722192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722192 Ave neighs/atom = 361.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.66095425362, Press = -2.65660443192506 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 253.19668 -16997.757 0 -16932.333 -2859.6017 22231.737 24000 251.65334 -16997.37 0 -16932.345 3839.5136 22216.617 Loop time of 14.6039 on 1 procs for 1000 steps with 2000 atoms Performance: 5.916 ns/day, 4.057 hours/ns, 68.475 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.385 | 14.385 | 14.385 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05358 | 0.05358 | 0.05358 | 0.0 | 0.37 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.12914 | 0.12914 | 0.12914 | 0.0 | 0.88 Other | | 0.03662 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9469 ave 9469 max 9469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721542 ave 721542 max 721542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721542 Ave neighs/atom = 360.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.505130111182, Press = -0.366234057915143 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 251.65334 -16997.37 0 -16932.345 3839.5136 22216.617 25000 251.95455 -16998.485 0 -16933.382 -5082.5164 22235.788 Loop time of 15.8534 on 1 procs for 1000 steps with 2000 atoms Performance: 5.450 ns/day, 4.404 hours/ns, 63.078 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.598 | 15.598 | 15.598 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056564 | 0.056564 | 0.056564 | .50 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11918 | 0.11918 | 0.11918 | 0.0 | 0.72 Other | | 0.01805 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9467 ave 9467 max 9467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721600 ave 721600 max 721600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721600 Ave neighs/atom = 360.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944852121212, Press = 1.33786642004955 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 332.83119 -16994.302 0 -16908.302 1984.5612 22225.802 26000 327.22287 -16995.067 0 -16910.516 -1579.836 22232.953 Loop time of 17.3877 on 1 procs for 1000 steps with 2000 atoms Performance: 4.969 ns/day, 4.830 hours/ns, 57.512 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 | 17.122 | 17.122 | 17.122 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075065 | 0.075065 | 0.075065 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.17848 | 0.17848 | 0.17848 | 0.0 | 1.03 Other | | 0.01251 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9463 ave 9463 max 9463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722220 ave 722220 max 722220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722220 Ave neighs/atom = 361.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820484416565, Press = 0.313528809354576 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 327.22287 -16995.067 0 -16910.516 -1579.836 22232.953 27000 328.10838 -16996.202 0 -16911.421 2538.2677 22224.011 Loop time of 15.8724 on 1 procs for 1000 steps with 2000 atoms Performance: 5.443 ns/day, 4.409 hours/ns, 63.003 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.653 | 15.653 | 15.653 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034587 | 0.034587 | 0.034587 | 0.0 | 0.22 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.17262 | 0.17262 | 0.17262 | 0.0 | 1.09 Other | | 0.01236 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721833 ave 721833 max 721833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721833 Ave neighs/atom = 360.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861659785877, Press = 0.658048942792201 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 328.10838 -16996.202 0 -16911.421 2538.2677 22224.011 28000 352.15643 -16996.284 0 -16905.29 -4708.6552 22239.872 Loop time of 16.8344 on 1 procs for 1000 steps with 2000 atoms Performance: 5.132 ns/day, 4.676 hours/ns, 59.402 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.6 | 16.6 | 16.6 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085323 | 0.085323 | 0.085323 | 0.0 | 0.51 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.72 Other | | 0.02837 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9479 ave 9479 max 9479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721764 ave 721764 max 721764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721764 Ave neighs/atom = 360.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940245284106, Press = 0.974270121871227 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 352.15643 -16996.284 0 -16905.29 -4708.6552 22239.872 29000 327.98963 -16995.325 0 -16910.575 3687.741 22220.771 Loop time of 18.2259 on 1 procs for 1000 steps with 2000 atoms Performance: 4.741 ns/day, 5.063 hours/ns, 54.867 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 | 17.946 | 17.946 | 17.946 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096088 | 0.096088 | 0.096088 | 0.0 | 0.53 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.17105 | 0.17105 | 0.17105 | 0.0 | 0.94 Other | | 0.01318 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9461 ave 9461 max 9461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721510 ave 721510 max 721510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721510 Ave neighs/atom = 360.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053296029496, Press = -2.29242981204052 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 327.98963 -16995.325 0 -16910.575 3687.741 22220.771 30000 341.83044 -16996.077 0 -16907.751 -2628.2981 22235.639 Loop time of 16.2361 on 1 procs for 1000 steps with 2000 atoms Performance: 5.321 ns/day, 4.510 hours/ns, 61.591 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.954 | 15.954 | 15.954 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064927 | 0.064927 | 0.064927 | 0.0 | 0.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17928 | 0.17928 | 0.17928 | 0.0 | 1.10 Other | | 0.03827 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9476 ave 9476 max 9476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722334 ave 722334 max 722334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722334 Ave neighs/atom = 361.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.082867359389, Press = 3.48915222387454 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 341.83044 -16996.077 0 -16907.751 -2628.2981 22235.639 31000 330.6959 -16995.186 0 -16909.737 -475.55139 22230.86 Loop time of 14.2499 on 1 procs for 1000 steps with 2000 atoms Performance: 6.063 ns/day, 3.958 hours/ns, 70.176 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.04 | 14.04 | 14.04 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097429 | 0.097429 | 0.097429 | 0.0 | 0.68 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.087784 | 0.087784 | 0.087784 | 0.0 | 0.62 Other | | 0.0245 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9471 ave 9471 max 9471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721406 ave 721406 max 721406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721406 Ave neighs/atom = 360.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.040435798229, Press = -2.72594957695279 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 330.6959 -16995.186 0 -16909.737 -475.55139 22230.86 32000 332.8457 -16996.608 0 -16910.603 1616.1158 22225.404 Loop time of 14.3529 on 1 procs for 1000 steps with 2000 atoms Performance: 6.020 ns/day, 3.987 hours/ns, 69.672 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.137 | 14.137 | 14.137 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060772 | 0.060772 | 0.060772 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.12706 | 0.12706 | 0.12706 | 0.0 | 0.89 Other | | 0.02787 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9466 ave 9466 max 9466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721557 ave 721557 max 721557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721557 Ave neighs/atom = 360.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041901320844, Press = 1.87076648015758 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 332.8457 -16996.608 0 -16910.603 1616.1158 22225.404 33000 332.16062 -16993.599 0 -16907.772 -724.76525 22232.706 Loop time of 13.0311 on 1 procs for 1000 steps with 2000 atoms Performance: 6.630 ns/day, 3.620 hours/ns, 76.739 timesteps/s 54.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.831 | 12.831 | 12.831 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079787 | 0.079787 | 0.079787 | 0.0 | 0.61 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.079984 | 0.079984 | 0.079984 | 0.0 | 0.61 Other | | 0.04015 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9479 ave 9479 max 9479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722138 ave 722138 max 722138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722138 Ave neighs/atom = 361.06 361.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407417717662, Press = -1.03945527088393 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 268.47226 -16992.188 0 -16922.818 4717.628 22219.741 34000 270.34476 -16993.606 0 -16923.752 -320.44401 22229.775 Loop time of 15.3009 on 1 procs for 1000 steps with 2000 atoms Performance: 5.647 ns/day, 4.250 hours/ns, 65.356 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.053 | 15.053 | 15.053 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05621 | 0.05621 | 0.05621 | 0.0 | 0.37 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.16288 | 0.16288 | 0.16288 | 0.0 | 1.06 Other | | 0.02893 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722118 ave 722118 max 722118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722118 Ave neighs/atom = 361.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397875337787, Press = -1.4210696098161 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 270.34476 -16993.606 0 -16923.752 -320.44401 22229.775 35000 281.78225 -16992.768 0 -16919.958 -3914.77 22238.826 Loop time of 15.1867 on 1 procs for 1000 steps with 2000 atoms Performance: 5.689 ns/day, 4.219 hours/ns, 65.847 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10473 | 0.10473 | 0.10473 | 0.0 | 0.69 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.99 Other | | 0.01238 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9467 ave 9467 max 9467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721696 ave 721696 max 721696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721696 Ave neighs/atom = 360.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422201421009, Press = -0.69180349715587 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 281.78225 -16992.768 0 -16919.958 -3914.77 22238.826 36000 272.37902 -16992.135 0 -16921.755 -4208.5345 22239.471 Loop time of 15.3824 on 1 procs for 1000 steps with 2000 atoms Performance: 5.617 ns/day, 4.273 hours/ns, 65.009 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.169 | 15.169 | 15.169 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059763 | 0.059763 | 0.059763 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13692 | 0.13692 | 0.13692 | 0.0 | 0.89 Other | | 0.01663 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9471 ave 9471 max 9471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721399 ave 721399 max 721399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721399 Ave neighs/atom = 360.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.482816788552, Press = 0.678869864975681 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 272.37902 -16992.135 0 -16921.755 -4208.5345 22239.471 37000 274.57402 -16991.357 0 -16920.41 382.42841 22230.144 Loop time of 11.7536 on 1 procs for 1000 steps with 2000 atoms Performance: 7.351 ns/day, 3.265 hours/ns, 85.080 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.599 | 11.599 | 11.599 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034997 | 0.034997 | 0.034997 | 0.0 | 0.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.072165 | 0.072165 | 0.072165 | 0.0 | 0.61 Other | | 0.04715 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9479 ave 9479 max 9479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721460 ave 721460 max 721460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721460 Ave neighs/atom = 360.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459001584161, Press = 3.02858553546633 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 274.57402 -16991.357 0 -16920.41 382.42841 22230.144 38000 268.34721 -16994.206 0 -16924.868 6017.7128 22214.677 Loop time of 11.4725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.531 ns/day, 3.187 hours/ns, 87.165 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.309 | 11.309 | 11.309 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046037 | 0.046037 | 0.046037 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.089598 | 0.089598 | 0.089598 | 0.0 | 0.78 Other | | 0.02755 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9489 ave 9489 max 9489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721857 ave 721857 max 721857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721857 Ave neighs/atom = 360.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.381354272889, Press = 1.83751683241769 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 268.34721 -16994.206 0 -16924.868 6017.7128 22214.677 39000 278.57301 -16992.491 0 -16920.51 3244.6707 22222.797 Loop time of 10.8084 on 1 procs for 1000 steps with 2000 atoms Performance: 7.994 ns/day, 3.002 hours/ns, 92.521 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------------------ Pair | 12.045 | 12.045 | 12.045 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052866 | 0.052866 | 0.052866 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.079409 | 0.079409 | 0.079409 | 0.0 | 0.65 Other | | 0.02453 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721778 ave 721778 max 721778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721778 Ave neighs/atom = 360.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.546428820679, Press = -0.858749421030555 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 246.36032 -16999.673 0 -16936.016 -3730.1074 22231.346 40000 248.18536 -16997.525 0 -16933.396 4768.6918 22214.404 Loop time of 10.1101 on 1 procs for 1000 steps with 2000 atoms Performance: 8.546 ns/day, 2.808 hours/ns, 98.911 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9504 | 9.9504 | 9.9504 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059477 | 0.059477 | 0.059477 | 0.0 | 0.59 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.080508 | 0.080508 | 0.080508 | 0.0 | 0.80 Other | | 0.01973 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9486 ave 9486 max 9486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721565 ave 721565 max 721565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721565 Ave neighs/atom = 360.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.541432305374, Press = -1.04067746288208 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 248.18536 -16997.525 0 -16933.396 4768.6918 22214.404 41000 248.49082 -16995.74 0 -16931.533 -3135.1802 22233.563 Loop time of 11.8009 on 1 procs for 1000 steps with 2000 atoms Performance: 7.321 ns/day, 3.278 hours/ns, 84.739 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.625 | 11.625 | 11.625 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050492 | 0.050492 | 0.050492 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.097349 | 0.097349 | 0.097349 | 0.0 | 0.82 Other | | 0.02795 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9491 ave 9491 max 9491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722333 ave 722333 max 722333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722333 Ave neighs/atom = 361.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.508637557192, Press = 0.65647948995021 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 248.49082 -16995.74 0 -16931.533 -3135.1802 22233.563 42000 244.52895 -16998.722 0 -16935.538 2209.6834 22218.753 Loop time of 10.6657 on 1 procs for 1000 steps with 2000 atoms Performance: 8.101 ns/day, 2.963 hours/ns, 93.759 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.516 | 10.516 | 10.516 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048285 | 0.048285 | 0.048285 | 0.0 | 0.45 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.088619 | 0.088619 | 0.088619 | 0.0 | 0.83 Other | | 0.0125 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721569 ave 721569 max 721569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721569 Ave neighs/atom = 360.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.480435406398, Press = -2.29076301057109 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 244.52895 -16998.722 0 -16935.538 2209.6834 22218.753 43000 256.85005 -16998.518 0 -16932.15 748.25134 22222.905 Loop time of 10.9591 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.248 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.719 | 10.719 | 10.719 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063906 | 0.063906 | 0.063906 | 0.0 | 0.58 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.12795 | 0.12795 | 0.12795 | 0.0 | 1.17 Other | | 0.04859 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9485 ave 9485 max 9485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722033 ave 722033 max 722033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722033 Ave neighs/atom = 361.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.444790581514, Press = 1.01222532809371 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 256.85005 -16998.518 0 -16932.15 748.25134 22222.905 44000 254.41182 -16998.35 0 -16932.612 -1944.2324 22228.927 Loop time of 10.2627 on 1 procs for 1000 steps with 2000 atoms Performance: 8.419 ns/day, 2.851 hours/ns, 97.441 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.102 | 10.102 | 10.102 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047988 | 0.047988 | 0.047988 | 0.0 | 0.47 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.084678 | 0.084678 | 0.084678 | 0.0 | 0.83 Other | | 0.02789 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9480 ave 9480 max 9480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722152 ave 722152 max 722152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722152 Ave neighs/atom = 361.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435102699804, Press = -0.999384090025739 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 254.41182 -16998.35 0 -16932.612 -1944.2324 22228.927 45000 260.5306 -17001.658 0 -16934.34 241.95262 22221.515 Loop time of 10.1276 on 1 procs for 1000 steps with 2000 atoms Performance: 8.531 ns/day, 2.813 hours/ns, 98.740 timesteps/s 77.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9985 | 9.9985 | 9.9985 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035794 | 0.035794 | 0.035794 | 0.0 | 0.35 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.080583 | 0.080583 | 0.080583 | 0.0 | 0.80 Other | | 0.01273 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721587 ave 721587 max 721587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721587 Ave neighs/atom = 360.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.47151474739, Press = -0.304830544425744 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 260.5306 -17001.658 0 -16934.34 241.95262 22221.515 46000 250.76043 -16996.85 0 -16932.056 -632.74414 22226.954 Loop time of 10.028 on 1 procs for 1000 steps with 2000 atoms Performance: 8.616 ns/day, 2.786 hours/ns, 99.721 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8924 | 9.8924 | 9.8924 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035108 | 0.035108 | 0.035108 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.087852 | 0.087852 | 0.087852 | 0.0 | 0.88 Other | | 0.01258 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9467 ave 9467 max 9467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721770 ave 721770 max 721770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721770 Ave neighs/atom = 360.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.446710953161, Press = -0.754027352443226 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 250.76043 -16996.85 0 -16932.056 -632.74414 22226.954 47000 261.26671 -17001.998 0 -16934.489 3998.8272 22212.681 Loop time of 10.3867 on 1 procs for 1000 steps with 2000 atoms Performance: 8.318 ns/day, 2.885 hours/ns, 96.277 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.198 | 10.198 | 10.198 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05127 | 0.05127 | 0.05127 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10583 | 0.10583 | 0.10583 | 0.0 | 1.02 Other | | 0.03123 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722150 ave 722150 max 722150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722150 Ave neighs/atom = 361.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.442295777747, Press = -0.096722082026373 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 261.26671 -17001.998 0 -16934.489 3998.8272 22212.681 48000 258.47857 -16998.446 0 -16931.658 -6737.5516 22238.979 Loop time of 8.26503 on 1 procs for 1000 steps with 2000 atoms Performance: 10.454 ns/day, 2.296 hours/ns, 120.992 timesteps/s 84.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1393 | 8.1393 | 8.1393 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036617 | 0.036617 | 0.036617 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.077122 | 0.077122 | 0.077122 | 0.0 | 0.93 Other | | 0.01197 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9487 ave 9487 max 9487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722212 ave 722212 max 722212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722212 Ave neighs/atom = 361.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.417398306877, Press = -0.105802640820889 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 258.47857 -16998.446 0 -16931.658 -6737.5516 22238.979 49000 250.78758 -16999.08 0 -16934.279 4887.8979 22213.39 Loop time of 7.84338 on 1 procs for 1000 steps with 2000 atoms Performance: 11.016 ns/day, 2.179 hours/ns, 127.496 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7379 | 7.7379 | 7.7379 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03285 | 0.03285 | 0.03285 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.060473 | 0.060473 | 0.060473 | 0.0 | 0.77 Other | | 0.01212 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721454 ave 721454 max 721454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721454 Ave neighs/atom = 360.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.41172959206, Press = -1.49217308154353 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 250.78758 -16999.08 0 -16934.279 4887.8979 22213.39 50000 254.49468 -16998.146 0 -16932.387 -1286.3657 22226.936 Loop time of 10.1474 on 1 procs for 1000 steps with 2000 atoms Performance: 8.514 ns/day, 2.819 hours/ns, 98.547 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9721 | 9.9721 | 9.9721 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043473 | 0.043473 | 0.043473 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11966 | 0.11966 | 0.11966 | 0.0 | 1.18 Other | | 0.01214 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9485 ave 9485 max 9485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722141 ave 722141 max 722141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722141 Ave neighs/atom = 361.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.404582862486, Press = 0.55950473909298 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 254.49468 -16998.146 0 -16932.387 -1286.3657 22226.936 51000 253.92567 -16999.286 0 -16933.674 -980.73462 22225.899 Loop time of 11.0337 on 1 procs for 1000 steps with 2000 atoms Performance: 7.831 ns/day, 3.065 hours/ns, 90.632 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.873 | 10.873 | 10.873 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049804 | 0.049804 | 0.049804 | 0.0 | 0.45 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.098063 | 0.098063 | 0.098063 | 0.0 | 0.89 Other | | 0.01246 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9485 ave 9485 max 9485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721886 ave 721886 max 721886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721886 Ave neighs/atom = 360.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403718615477, Press = -1.09868346593831 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 253.92567 -16999.286 0 -16933.674 -980.73462 22225.899 52000 252.81779 -16996.723 0 -16931.397 1366.7342 22223.439 Loop time of 15.1979 on 1 procs for 1000 steps with 2000 atoms Performance: 5.685 ns/day, 4.222 hours/ns, 65.799 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.976 | 14.976 | 14.976 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084223 | 0.084223 | 0.084223 | 0.0 | 0.55 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.72 Other | | 0.0283 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721743 ave 721743 max 721743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721743 Ave neighs/atom = 360.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381381330958, Press = -0.249071649488814 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 252.81779 -16996.723 0 -16931.397 1366.7342 22223.439 53000 256.98097 -16999.73 0 -16933.328 -1268.3648 22225.909 Loop time of 14.8762 on 1 procs for 1000 steps with 2000 atoms Performance: 5.808 ns/day, 4.132 hours/ns, 67.222 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.614 | 14.614 | 14.614 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088689 | 0.088689 | 0.088689 | 0.0 | 0.60 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.89 Other | | 0.04074 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721885 ave 721885 max 721885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721885 Ave neighs/atom = 360.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403204283808, Press = -0.423772189642981 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 256.98097 -16999.73 0 -16933.328 -1268.3648 22225.909 54000 267.33061 -16996.367 0 -16927.291 1100.9065 22223.833 Loop time of 14.7242 on 1 procs for 1000 steps with 2000 atoms Performance: 5.868 ns/day, 4.090 hours/ns, 67.916 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.529 | 14.529 | 14.529 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047085 | 0.047085 | 0.047085 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1207 | 0.1207 | 0.1207 | 0.0 | 0.82 Other | | 0.02759 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9491 ave 9491 max 9491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721862 ave 721862 max 721862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721862 Ave neighs/atom = 360.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.430988779289, Press = -0.598030988206685 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 267.33061 -16996.367 0 -16927.291 1100.9065 22223.833 55000 248.40476 -16997.069 0 -16932.883 -2680.5058 22231.777 Loop time of 10.0561 on 1 procs for 1000 steps with 2000 atoms Performance: 8.592 ns/day, 2.793 hours/ns, 99.442 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8889 | 9.8889 | 9.8889 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070832 | 0.070832 | 0.070832 | 0.0 | 0.70 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.084053 | 0.084053 | 0.084053 | 0.0 | 0.84 Other | | 0.01233 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721934 ave 721934 max 721934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721934 Ave neighs/atom = 360.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459546511633, Press = 0.0410225882537414 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 248.40476 -16997.069 0 -16932.883 -2680.5058 22231.777 56000 263.60463 -16996.96 0 -16928.847 987.65452 22223.572 Loop time of 10.7151 on 1 procs for 1000 steps with 2000 atoms Performance: 8.063 ns/day, 2.976 hours/ns, 93.327 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.524 | 10.524 | 10.524 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032751 | 0.032751 | 0.032751 | 0.0 | 0.31 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.1296 | 0.1296 | 0.1296 | 0.0 | 1.21 Other | | 0.02829 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9487 ave 9487 max 9487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721335 ave 721335 max 721335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721335 Ave neighs/atom = 360.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.494145442704, Press = -1.66785469781537 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 263.60463 -16996.96 0 -16928.847 987.65452 22223.572 57000 258.40095 -16998.476 0 -16931.707 853.98891 22222.734 Loop time of 10.2199 on 1 procs for 1000 steps with 2000 atoms Performance: 8.454 ns/day, 2.839 hours/ns, 97.848 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.092 | 10.092 | 10.092 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041364 | 0.041364 | 0.041364 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.074022 | 0.074022 | 0.074022 | 0.0 | 0.72 Other | | 0.01249 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721946 ave 721946 max 721946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721946 Ave neighs/atom = 360.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.497395708203, Press = 1.15165812548802 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 258.40095 -16998.476 0 -16931.707 853.98891 22222.734 58000 251.8586 -16996.135 0 -16931.057 -2553.5386 22231.736 Loop time of 9.02689 on 1 procs for 1000 steps with 2000 atoms Performance: 9.571 ns/day, 2.507 hours/ns, 110.780 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8872 | 8.8872 | 8.8872 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046422 | 0.046422 | 0.046422 | 0.0 | 0.51 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.080815 | 0.080815 | 0.080815 | 0.0 | 0.90 Other | | 0.01243 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722038 ave 722038 max 722038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722038 Ave neighs/atom = 361.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.501847084353, Press = -1.47320699359807 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 251.8586 -16996.135 0 -16931.057 -2553.5386 22231.736 59000 259.34203 -16998.939 0 -16931.928 1395.0801 22221.102 Loop time of 11.9301 on 1 procs for 1000 steps with 2000 atoms Performance: 7.242 ns/day, 3.314 hours/ns, 83.822 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.761 | 11.761 | 11.761 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042336 | 0.042336 | 0.042336 | 0.0 | 0.35 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.96 Other | | 0.01249 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9491 ave 9491 max 9491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721677 ave 721677 max 721677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721677 Ave neighs/atom = 360.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.469432860767, Press = -0.00107796916874792 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 259.34203 -16998.939 0 -16931.928 1395.0801 22221.102 60000 250.66239 -16995.979 0 -16931.21 -1635.3718 22230.199 Loop time of 10.6373 on 1 procs for 1000 steps with 2000 atoms Performance: 8.122 ns/day, 2.955 hours/ns, 94.008 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044426 | 0.044426 | 0.044426 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10224 | 0.10224 | 0.10224 | 0.0 | 0.96 Other | | 0.04418 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9501 ave 9501 max 9501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721825 ave 721825 max 721825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721825 Ave neighs/atom = 360.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.43497096361, Press = -0.706199753719354 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 250.66239 -16995.979 0 -16931.21 -1635.3718 22230.199 61000 250.22956 -16999.802 0 -16935.145 2694.5649 22217.346 Loop time of 11.2533 on 1 procs for 1000 steps with 2000 atoms Performance: 7.678 ns/day, 3.126 hours/ns, 88.863 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.106 | 11.106 | 11.106 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039391 | 0.039391 | 0.039391 | 0.0 | 0.35 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.095505 | 0.095505 | 0.095505 | 0.0 | 0.85 Other | | 0.01245 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722125 ave 722125 max 722125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722125 Ave neighs/atom = 361.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389968345108, Press = -0.128155666533053 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 250.22956 -16999.802 0 -16935.145 2694.5649 22217.346 62000 253.64645 -16999.499 0 -16933.959 -4707.0564 22234.116 Loop time of 10.8794 on 1 procs for 1000 steps with 2000 atoms Performance: 7.942 ns/day, 3.022 hours/ns, 91.917 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.699 | 10.699 | 10.699 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034644 | 0.034644 | 0.034644 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11317 | 0.11317 | 0.11317 | 0.0 | 1.04 Other | | 0.03265 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9487 ave 9487 max 9487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722102 ave 722102 max 722102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722102 Ave neighs/atom = 361.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377447066369, Press = -0.696208737762164 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 253.64645 -16999.499 0 -16933.959 -4707.0564 22234.116 63000 265.61877 -16995.224 0 -16926.59 5715.2918 22214.122 Loop time of 12.6408 on 1 procs for 1000 steps with 2000 atoms Performance: 6.835 ns/day, 3.511 hours/ns, 79.109 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.494 | 12.494 | 12.494 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06014 | 0.06014 | 0.06014 | 0.0 | 0.48 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.073633 | 0.073633 | 0.073633 | 0.0 | 0.58 Other | | 0.01312 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721701 ave 721701 max 721701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721701 Ave neighs/atom = 360.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388123328256, Press = -0.451144453030931 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 265.61877 -16995.224 0 -16926.59 5715.2918 22214.122 64000 255.22704 -16998.803 0 -16932.855 -4875.1286 22234.898 Loop time of 10.3204 on 1 procs for 1000 steps with 2000 atoms Performance: 8.372 ns/day, 2.867 hours/ns, 96.895 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.155 | 10.155 | 10.155 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033437 | 0.033437 | 0.033437 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.090552 | 0.090552 | 0.090552 | 0.0 | 0.88 Other | | 0.04182 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9479 ave 9479 max 9479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722111 ave 722111 max 722111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722111 Ave neighs/atom = 361.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.415126935855, Press = 0.216403188608079 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 255.22704 -16998.803 0 -16932.855 -4875.1286 22234.898 65000 260.93335 -16995.773 0 -16928.35 2095.4583 22222.413 Loop time of 12.122 on 1 procs for 1000 steps with 2000 atoms Performance: 7.128 ns/day, 3.367 hours/ns, 82.495 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.917 | 11.917 | 11.917 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065881 | 0.065881 | 0.065881 | 0.0 | 0.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12626 | 0.12626 | 0.12626 | 0.0 | 1.04 Other | | 0.01285 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9471 ave 9471 max 9471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721470 ave 721470 max 721470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721470 Ave neighs/atom = 360.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.441140398689, Press = -1.06829453762167 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 260.93335 -16995.773 0 -16928.35 2095.4583 22222.413 66000 253.7975 -16997.229 0 -16931.65 -183.42609 22225.262 Loop time of 13.653 on 1 procs for 1000 steps with 2000 atoms Performance: 6.328 ns/day, 3.793 hours/ns, 73.244 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.471 | 13.471 | 13.471 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051924 | 0.051924 | 0.051924 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.1171 | 0.1171 | 0.1171 | 0.0 | 0.86 Other | | 0.01283 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9493 ave 9493 max 9493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721864 ave 721864 max 721864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721864 Ave neighs/atom = 360.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.435138929669, Press = 0.448857157272307 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 253.7975 -16997.229 0 -16931.65 -183.42609 22225.262 67000 255.61185 -17001.863 0 -16935.816 -1365.1346 22225.076 Loop time of 10.0167 on 1 procs for 1000 steps with 2000 atoms Performance: 8.626 ns/day, 2.782 hours/ns, 99.834 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8496 | 9.8496 | 9.8496 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11104 | 0.11104 | 0.11104 | 0.0 | 1.11 Other | | 0.01244 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9477 ave 9477 max 9477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721798 ave 721798 max 721798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721798 Ave neighs/atom = 360.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.404629444642, Press = -0.652351279178816 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 255.61185 -17001.863 0 -16935.816 -1365.1346 22225.076 68000 248.79024 -16996.379 0 -16932.093 1451.6925 22223.064 Loop time of 8.9605 on 1 procs for 1000 steps with 2000 atoms Performance: 9.642 ns/day, 2.489 hours/ns, 111.601 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8167 | 8.8167 | 8.8167 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048589 | 0.048589 | 0.048589 | 0.0 | 0.54 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.082431 | 0.082431 | 0.082431 | 0.0 | 0.92 Other | | 0.01273 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9489 ave 9489 max 9489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722037 ave 722037 max 722037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722037 Ave neighs/atom = 361.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.382866024317, Press = 0.0708360909976422 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 248.79024 -16996.379 0 -16932.093 1451.6925 22223.064 69000 251.63777 -16998.128 0 -16933.107 -697.29871 22225.781 Loop time of 11.2022 on 1 procs for 1000 steps with 2000 atoms Performance: 7.713 ns/day, 3.112 hours/ns, 89.268 timesteps/s 67.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.058 | 11.058 | 11.058 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049683 | 0.049683 | 0.049683 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.082154 | 0.082154 | 0.082154 | 0.0 | 0.73 Other | | 0.01272 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721736 ave 721736 max 721736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721736 Ave neighs/atom = 360.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.340792622746, Press = -0.203215673162471 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 251.63777 -16998.128 0 -16933.107 -697.29871 22225.781 70000 248.74645 -16997.67 0 -16933.396 638.5958 22222.625 Loop time of 9.77034 on 1 procs for 1000 steps with 2000 atoms Performance: 8.843 ns/day, 2.714 hours/ns, 102.351 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6197 | 9.6197 | 9.6197 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061372 | 0.061372 | 0.061372 | 0.0 | 0.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.076134 | 0.076134 | 0.076134 | 0.0 | 0.78 Other | | 0.01315 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721651 ave 721651 max 721651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721651 Ave neighs/atom = 360.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352822672223, Press = -0.21242988479634 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 248.74645 -16997.67 0 -16933.396 638.5958 22222.625 71000 258.27962 -16996.852 0 -16930.114 -541.54276 22226.708 Loop time of 10.8016 on 1 procs for 1000 steps with 2000 atoms Performance: 7.999 ns/day, 3.000 hours/ns, 92.579 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050391 | 0.050391 | 0.050391 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10122 | 0.10122 | 0.10122 | 0.0 | 0.94 Other | | 0.04426 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9469 ave 9469 max 9469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721837 ave 721837 max 721837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721837 Ave neighs/atom = 360.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383309141245, Press = -0.314522308421137 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 258.27962 -16996.852 0 -16930.114 -541.54276 22226.708 72000 256.5106 -17000.001 0 -16933.721 -1351.4373 22225.589 Loop time of 8.83529 on 1 procs for 1000 steps with 2000 atoms Performance: 9.779 ns/day, 2.454 hours/ns, 113.182 timesteps/s 92.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7116 | 8.7116 | 8.7116 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037679 | 0.037679 | 0.037679 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.072829 | 0.072829 | 0.072829 | 0.0 | 0.82 Other | | 0.01321 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9485 ave 9485 max 9485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721839 ave 721839 max 721839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721839 Ave neighs/atom = 360.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407106604583, Press = -0.409241435204327 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 256.5106 -17000.001 0 -16933.721 -1351.4373 22225.589 73000 252.56551 -16999.775 0 -16934.514 -287.33216 22223.525 Loop time of 8.07768 on 1 procs for 1000 steps with 2000 atoms Performance: 10.696 ns/day, 2.244 hours/ns, 123.798 timesteps/s 93.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9639 | 7.9639 | 7.9639 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03463 | 0.03463 | 0.03463 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.066556 | 0.066556 | 0.066556 | 0.0 | 0.82 Other | | 0.01259 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9479 ave 9479 max 9479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721445 ave 721445 max 721445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721445 Ave neighs/atom = 360.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.412912353636, Press = -0.279451931922993 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 252.56551 -16999.775 0 -16934.514 -287.33216 22223.525 74000 259.12355 -16998.896 0 -16931.941 -883.57369 22225.936 Loop time of 9.91814 on 1 procs for 1000 steps with 2000 atoms Performance: 8.711 ns/day, 2.755 hours/ns, 100.825 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7647 | 9.7647 | 9.7647 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076194 | 0.076194 | 0.076194 | 0.0 | 0.77 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.064798 | 0.064798 | 0.064798 | 0.0 | 0.65 Other | | 0.01247 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722050 ave 722050 max 722050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722050 Ave neighs/atom = 361.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402189479553, Press = -0.31468504125112 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 259.12355 -16998.896 0 -16931.941 -883.57369 22225.936 75000 246.48921 -16997.659 0 -16933.969 1467.6782 22220.981 Loop time of 10.346 on 1 procs for 1000 steps with 2000 atoms Performance: 8.351 ns/day, 2.874 hours/ns, 96.655 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.203 | 10.203 | 10.203 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049318 | 0.049318 | 0.049318 | 0.0 | 0.48 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.081043 | 0.081043 | 0.081043 | 0.0 | 0.78 Other | | 0.01256 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721582 ave 721582 max 721582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721582 Ave neighs/atom = 360.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.404864141444, Press = -0.254349475822159 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 246.48921 -16997.659 0 -16933.969 1467.6782 22220.981 76000 258.03861 -16997.91 0 -16931.235 -2474.8536 22230.545 Loop time of 11.4835 on 1 procs for 1000 steps with 2000 atoms Performance: 7.524 ns/day, 3.190 hours/ns, 87.082 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.258 | 11.258 | 11.258 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084078 | 0.084078 | 0.084078 | 0.0 | 0.73 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12791 | 0.12791 | 0.12791 | 0.0 | 1.11 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722082 ave 722082 max 722082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722082 Ave neighs/atom = 361.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434937592679, Press = -0.368151226059312 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 258.03861 -16997.91 0 -16931.235 -2474.8536 22230.545 77000 249.79703 -16997.307 0 -16932.762 3225.1932 22218.169 Loop time of 9.55688 on 1 procs for 1000 steps with 2000 atoms Performance: 9.041 ns/day, 2.655 hours/ns, 104.637 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4117 | 9.4117 | 9.4117 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032733 | 0.032733 | 0.032733 | 0.0 | 0.34 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.087785 | 0.087785 | 0.087785 | 0.0 | 0.92 Other | | 0.02468 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9487 ave 9487 max 9487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721754 ave 721754 max 721754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721754 Ave neighs/atom = 360.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.428144535098, Press = -0.506353193467814 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 249.79703 -16997.307 0 -16932.762 3225.1932 22218.169 78000 243.26992 -16998.968 0 -16936.109 -4124.6497 22232.721 Loop time of 14.075 on 1 procs for 1000 steps with 2000 atoms Performance: 6.139 ns/day, 3.910 hours/ns, 71.048 timesteps/s 51.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.84 | 13.84 | 13.84 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088559 | 0.088559 | 0.088559 | 0.0 | 0.63 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.074531 | 0.074531 | 0.074531 | 0.0 | 0.53 Other | | 0.0722 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9468 ave 9468 max 9468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721869 ave 721869 max 721869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721869 Ave neighs/atom = 360.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407744734542, Press = 0.205012043033102 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 243.26992 -16998.968 0 -16936.109 -4124.6497 22232.721 79000 265.81522 -16999.984 0 -16931.3 877.99981 22221.062 Loop time of 11.4418 on 1 procs for 1000 steps with 2000 atoms Performance: 7.551 ns/day, 3.178 hours/ns, 87.399 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.292 | 11.292 | 11.292 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031936 | 0.031936 | 0.031936 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.92 Other | | 0.01246 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721496 ave 721496 max 721496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721496 Ave neighs/atom = 360.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391313678122, Press = -1.28277362684178 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 265.81522 -16999.984 0 -16931.3 877.99981 22221.062 80000 248.79274 -16999.263 0 -16934.977 840.75591 22221.575 Loop time of 11.7998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.322 ns/day, 3.278 hours/ns, 84.747 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.681 | 11.681 | 11.681 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035892 | 0.035892 | 0.035892 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.07025 | 0.07025 | 0.07025 | 0.0 | 0.60 Other | | 0.01302 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721718 ave 721718 max 721718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721718 Ave neighs/atom = 360.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.363934274697, Press = 0.404881945332449 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 248.79274 -16999.263 0 -16934.977 840.75591 22221.575 81000 257.7498 -16997.623 0 -16931.023 -1111.3704 22227.819 Loop time of 10.1135 on 1 procs for 1000 steps with 2000 atoms Performance: 8.543 ns/day, 2.809 hours/ns, 98.878 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9279 | 9.9279 | 9.9279 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031918 | 0.031918 | 0.031918 | 0.0 | 0.32 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.14046 | 0.14046 | 0.14046 | 0.0 | 1.39 Other | | 0.01324 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721952 ave 721952 max 721952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721952 Ave neighs/atom = 360.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.339717258512, Press = -0.475245095789046 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 257.7498 -16997.623 0 -16931.023 -1111.3704 22227.819 82000 253.72443 -16999.734 0 -16934.174 1361.7441 22220.804 Loop time of 9.29454 on 1 procs for 1000 steps with 2000 atoms Performance: 9.296 ns/day, 2.582 hours/ns, 107.590 timesteps/s 77.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1805 | 9.1805 | 9.1805 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039249 | 0.039249 | 0.039249 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.062262 | 0.062262 | 0.062262 | 0.0 | 0.67 Other | | 0.01247 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721902 ave 721902 max 721902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721902 Ave neighs/atom = 360.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.326367594188, Press = -0.258077501244047 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 253.72443 -16999.734 0 -16934.174 1361.7441 22220.804 83000 254.37506 -16997.642 0 -16931.913 -1906.9485 22229.021 Loop time of 12.2266 on 1 procs for 1000 steps with 2000 atoms Performance: 7.067 ns/day, 3.396 hours/ns, 81.789 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.037 | 12.037 | 12.037 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053151 | 0.053151 | 0.053151 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.96 Other | | 0.01898 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722021 ave 722021 max 722021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722021 Ave neighs/atom = 361.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.32821372504, Press = -0.288940600638896 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 254.37506 -16997.642 0 -16931.913 -1906.9485 22229.021 84000 256.60991 -16997.79 0 -16931.484 3145.9146 22217.496 Loop time of 12.9899 on 1 procs for 1000 steps with 2000 atoms Performance: 6.651 ns/day, 3.608 hours/ns, 76.983 timesteps/s 57.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.79 | 12.79 | 12.79 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050062 | 0.050062 | 0.050062 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13685 | 0.13685 | 0.13685 | 0.0 | 1.05 Other | | 0.01293 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9485 ave 9485 max 9485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721856 ave 721856 max 721856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721856 Ave neighs/atom = 360.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.334450739286, Press = -0.428294883064597 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 256.60991 -16997.79 0 -16931.484 3145.9146 22217.496 85000 251.79564 -16996.418 0 -16931.356 -2744.6132 22232.042 Loop time of 13.049 on 1 procs for 1000 steps with 2000 atoms Performance: 6.621 ns/day, 3.625 hours/ns, 76.634 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.821 | 12.821 | 12.821 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058865 | 0.058865 | 0.058865 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13765 | 0.13765 | 0.13765 | 0.0 | 1.05 Other | | 0.03102 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9493 ave 9493 max 9493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721978 ave 721978 max 721978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721978 Ave neighs/atom = 360.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368227660302, Press = 0.178074535744795 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 251.79564 -16996.418 0 -16931.356 -2744.6132 22232.042 86000 249.29777 -16996.377 0 -16931.961 1183.0794 22222.829 Loop time of 13.3714 on 1 procs for 1000 steps with 2000 atoms Performance: 6.462 ns/day, 3.714 hours/ns, 74.787 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.14 | 13.14 | 13.14 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076643 | 0.076643 | 0.076643 | 0.0 | 0.57 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.14163 | 0.14163 | 0.14163 | 0.0 | 1.06 Other | | 0.01294 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9485 ave 9485 max 9485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721521 ave 721521 max 721521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721521 Ave neighs/atom = 360.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368767717647, Press = -0.857090370668026 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 249.29777 -16996.377 0 -16931.961 1183.0794 22222.829 87000 250.85886 -16998.807 0 -16933.987 1683.0043 22220.304 Loop time of 15.0622 on 1 procs for 1000 steps with 2000 atoms Performance: 5.736 ns/day, 4.184 hours/ns, 66.391 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.81 | 14.81 | 14.81 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078692 | 0.078692 | 0.078692 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15492 | 0.15492 | 0.15492 | 0.0 | 1.03 Other | | 0.01835 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9476 ave 9476 max 9476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722016 ave 722016 max 722016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722016 Ave neighs/atom = 361.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.39573699214, Press = 0.684661963668422 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 250.85886 -16998.807 0 -16933.987 1683.0043 22220.304 88000 252.42085 -16997.753 0 -16932.53 -4497.4957 22234.946 Loop time of 14.9846 on 1 procs for 1000 steps with 2000 atoms Performance: 5.766 ns/day, 4.162 hours/ns, 66.735 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.821 | 14.821 | 14.821 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065233 | 0.065233 | 0.065233 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.073461 | 0.073461 | 0.073461 | 0.0 | 0.49 Other | | 0.02529 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9479 ave 9479 max 9479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722052 ave 722052 max 722052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722052 Ave neighs/atom = 361.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.393871583406, Press = -0.927738412497542 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 252.42085 -16997.753 0 -16932.53 -4497.4957 22234.946 89000 252.66026 -16997.84 0 -16932.555 3552.7955 22216.673 Loop time of 15.4586 on 1 procs for 1000 steps with 2000 atoms Performance: 5.589 ns/day, 4.294 hours/ns, 64.689 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.275 | 15.275 | 15.275 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071823 | 0.071823 | 0.071823 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093803 | 0.093803 | 0.093803 | 0.0 | 0.61 Other | | 0.01795 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9489 ave 9489 max 9489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721349 ave 721349 max 721349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721349 Ave neighs/atom = 360.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.361046950804, Press = 0.175835688088967 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 252.66026 -16997.84 0 -16932.555 3552.7955 22216.673 90000 248.33953 -16999.721 0 -16935.552 -2268.7968 22228.552 Loop time of 16.4516 on 1 procs for 1000 steps with 2000 atoms Performance: 5.252 ns/day, 4.570 hours/ns, 60.784 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.252 | 16.252 | 16.252 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066447 | 0.066447 | 0.066447 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.73 Other | | 0.01337 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9485 ave 9485 max 9485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 722229 ave 722229 max 722229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 722229 Ave neighs/atom = 361.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.345559923347, Press = -0.202181382597052 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 248.33953 -16999.721 0 -16935.552 -2268.7968 22228.552 91000 254.35005 -16997.13 0 -16931.408 1648.1986 22222.056 Loop time of 16.2509 on 1 procs for 1000 steps with 2000 atoms Performance: 5.317 ns/day, 4.514 hours/ns, 61.535 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 | 15.923 | 15.923 | 15.923 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12546 | 0.12546 | 0.12546 | 0.0 | 0.77 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.94 Other | | 0.05017 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9483 ave 9483 max 9483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 721465 ave 721465 max 721465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721465 Ave neighs/atom = 360.733 Neighbor list builds = 0 Dangerous builds = 0 22224.7835535419 ALL DONE Total wall time: 0:20:07