LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.15358 3.15358 3.15358 Created orthogonal box = (0 0 0) to (31.5358 31.5358 31.5358) 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 = 12.0478 ghost atom cutoff = 12.0478 binsize = 6.0239, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.833 | 5.833 | 5.833 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -17647.617 0 -17566.702 2755.7793 31362.46 1000 322.38643 -17567.852 0 -17484.55 -2184.5072 31510.03 Loop time of 165.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.520 ns/day, 46.110 hours/ns, 6.024 timesteps/s 19.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.89 | 164.89 | 164.89 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35931 | 0.35931 | 0.35931 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.62504 | 0.62504 | 0.62504 | 0.0 | 0.38 Other | | 0.1229 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 629376 ave 629376 max 629376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629376 Ave neighs/atom = 314.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 322.38643 -17567.852 0 -17484.55 -2184.5072 31510.03 2000 311.96287 -17566.511 0 -17485.902 -64.977533 31489.379 Loop time of 160.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.538 ns/day, 44.648 hours/ns, 6.221 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.83 | 159.83 | 159.83 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31073 | 0.31073 | 0.31073 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45319 | 0.45319 | 0.45319 | 0.0 | 0.28 Other | | 0.1417 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 652231 ave 652231 max 652231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652231 Ave neighs/atom = 326.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 311.96287 -17566.511 0 -17485.902 -64.977533 31489.379 3000 312.68316 -17568.351 0 -17487.556 1401.3907 31473.813 Loop time of 158.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.544 ns/day, 44.095 hours/ns, 6.300 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.91 | 157.91 | 157.91 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33364 | 0.33364 | 0.33364 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37808 | 0.37808 | 0.37808 | 0.0 | 0.24 Other | | 0.1226 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649479 ave 649479 max 649479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649479 Ave neighs/atom = 324.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 312.68316 -17568.351 0 -17487.556 1401.3907 31473.813 4000 318.28028 -17565.215 0 -17482.974 -2210.4873 31511.692 Loop time of 162.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.153 hours/ns, 6.152 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.7 | 161.7 | 161.7 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23211 | 0.23211 | 0.23211 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.54067 | 0.54067 | 0.54067 | 0.0 | 0.33 Other | | 0.08113 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 651599 ave 651599 max 651599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 651599 Ave neighs/atom = 325.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 318.28028 -17565.215 0 -17482.974 -2210.4873 31511.692 5000 310.78089 -17567.782 0 -17487.479 2058.6317 31467.904 Loop time of 162.058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.533 ns/day, 45.016 hours/ns, 6.171 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.06 | 161.06 | 161.06 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21022 | 0.21022 | 0.21022 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.67304 | 0.67304 | 0.67304 | 0.0 | 0.42 Other | | 0.1163 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649087 ave 649087 max 649087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649087 Ave neighs/atom = 324.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 308.300455884234, Press = -100.313288507506 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 310.78089 -17567.782 0 -17487.479 2058.6317 31467.904 6000 306.87921 -17564.012 0 -17484.717 -1480.7096 31505.82 Loop time of 158.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.545 ns/day, 44.026 hours/ns, 6.309 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.72 | 157.72 | 157.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15621 | 0.15621 | 0.15621 | 0.0 | 0.10 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.40179 | 0.40179 | 0.40179 | 0.0 | 0.25 Other | | 0.2131 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 651836 ave 651836 max 651836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 651836 Ave neighs/atom = 325.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459543993714, Press = 36.0508582430308 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 306.87921 -17564.012 0 -17484.717 -1480.7096 31505.82 7000 304.31465 -17564.451 0 -17485.818 2374.0159 31468.413 Loop time of 157.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.820 hours/ns, 6.339 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.85 | 156.85 | 156.85 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.67696 | 0.67696 | 0.67696 | 0.0 | 0.43 Other | | 0.1214 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 650755 ave 650755 max 650755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650755 Ave neighs/atom = 325.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.456332335194, Press = 19.6425287528928 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 304.31465 -17564.451 0 -17485.818 2374.0159 31468.413 8000 305.34201 -17566.201 0 -17487.303 -2297.0306 31510.449 Loop time of 156.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.454 hours/ns, 6.392 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.49 | 155.49 | 155.49 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30847 | 0.30847 | 0.30847 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42712 | 0.42712 | 0.42712 | 0.0 | 0.27 Other | | 0.2086 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 652517 ave 652517 max 652517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652517 Ave neighs/atom = 326.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.706701057161, Press = 7 3.67103507471768 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 251.87119 -17582.546 0 -17517.465 3514.8707 31430.585 9000 252.62402 -17580.616 0 -17515.341 -3990.0265 31505.273 Loop time of 152.117 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.255 hours/ns, 6.574 timesteps/s 20.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.22 | 151.22 | 151.22 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42779 | 0.42779 | 0.42779 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.37932 | 0.37932 | 0.37932 | 0.0 | 0.25 Other | | 0.08635 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649939 ave 649939 max 649939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649939 Ave neighs/atom = 324.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.285854638727, Press = -7.343385829286 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 252.62402 -17580.616 0 -17515.341 -3990.0265 31505.273 10000 256.29557 -17583.37 0 -17517.145 1643.3655 31447.786 Loop time of 147.937 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.094 hours/ns, 6.760 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147 | 147 | 147 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27798 | 0.27798 | 0.27798 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.6324 | 0.6324 | 0.6324 | 0.0 | 0.43 Other | | 0.02247 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648978 ave 648978 max 648978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648978 Ave neighs/atom = 324.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.447023352846, Press = 9.58458430619113 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 256.29557 -17583.37 0 -17517.145 1643.3655 31447.786 11000 254.23506 -17581.682 0 -17515.99 -419.60242 31469.422 Loop time of 145.464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.594 ns/day, 40.407 hours/ns, 6.875 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.7 | 144.7 | 144.7 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18751 | 0.18751 | 0.18751 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.50556 | 0.50556 | 0.50556 | 0.0 | 0.35 Other | | 0.07057 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648750 ave 648750 max 648750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648750 Ave neighs/atom = 324.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.415762723317, Press = -1.65399248494434 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 254.23506 -17581.682 0 -17515.99 -419.60242 31469.422 12000 259.47851 -17583.427 0 -17516.38 65.539329 31463.143 Loop time of 677.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.128 ns/day, 188.225 hours/ns, 1.476 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 673.44 | 673.44 | 673.44 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1899 | 1.1899 | 1.1899 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.3788 | 2.3788 | 2.3788 | 0.0 | 0.35 Other | | 0.6056 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649540 ave 649540 max 649540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649540 Ave neighs/atom = 324.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.516457382498, Press = 0.495645235796145 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 259.47851 -17583.427 0 -17516.38 65.539329 31463.143 13000 249.04921 -17582.409 0 -17518.057 437.1128 31460.589 Loop time of 788.573 on 1 procs for 1000 steps with 2000 atoms Performance: 0.110 ns/day, 219.048 hours/ns, 1.268 timesteps/s 23.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 784.85 | 784.85 | 784.85 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98575 | 0.98575 | 0.98575 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.1579 | 2.1579 | 2.1579 | 0.0 | 0.27 Other | | 0.5748 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648111 ave 648111 max 648111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648111 Ave neighs/atom = 324.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.682587011538, Press = 2.01636629357684 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 249.04921 -17582.409 0 -17518.057 437.1128 31460.589 14000 245.99769 -17582.095 0 -17518.532 280.07394 31461.797 Loop time of 791.4 on 1 procs for 1000 steps with 2000 atoms Performance: 0.109 ns/day, 219.833 hours/ns, 1.264 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 787.6 | 787.6 | 787.6 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68563 | 0.68563 | 0.68563 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.853 | 2.853 | 2.853 | 0.0 | 0.36 Other | | 0.2666 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 650963 ave 650963 max 650963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650963 Ave neighs/atom = 325.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.668917428494, Press = -0.786782239515345 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 245.99769 -17582.095 0 -17518.532 280.07394 31461.797 15000 246.59255 -17580.208 0 -17516.491 -822.76873 31475.173 Loop time of 779.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.111 ns/day, 216.491 hours/ns, 1.283 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 774.71 | 774.71 | 774.71 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5597 | 1.5597 | 1.5597 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3735 | 2.3735 | 2.3735 | 0.0 | 0.30 Other | | 0.7259 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647817 ave 647817 max 647817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647817 Ave neighs/atom = 323.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.641589264328, Press = 2.47703778922158 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 246.59255 -17580.208 0 -17516.491 -822.76873 31475.173 16000 254.62963 -17582.792 0 -17516.998 2140.0871 31443.568 Loop time of 762.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.113 ns/day, 211.940 hours/ns, 1.311 timesteps/s 24.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 758.37 | 758.37 | 758.37 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4053 | 1.4053 | 1.4053 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 2.8538 | 2.8538 | 2.8538 | 0.0 | 0.37 Other | | 0.3562 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 650877 ave 650877 max 650877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650877 Ave neighs/atom = 325.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.467788920982, Press = -0.565372537332469 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 254.62963 -17582.792 0 -17516.998 2140.0871 31443.568 17000 249.42236 -17582.214 0 -17517.765 -2605.7263 31489.426 Loop time of 737.632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.117 ns/day, 204.898 hours/ns, 1.356 timesteps/s 24.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 732.58 | 732.58 | 732.58 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0964 | 1.0964 | 1.0964 | 0.0 | 0.15 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 3.2315 | 3.2315 | 3.2315 | 0.0 | 0.44 Other | | 0.7262 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648608 ave 648608 max 648608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648608 Ave neighs/atom = 324.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.344192638279, Press = -1.05213920187097 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 249.42236 -17582.214 0 -17517.765 -2605.7263 31489.426 18000 257.25976 -17582.026 0 -17515.553 555.03935 31459.606 Loop time of 723.921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.119 ns/day, 201.089 hours/ns, 1.381 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 719.22 | 719.22 | 719.22 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92451 | 0.92451 | 0.92451 | 0.0 | 0.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.9368 | 2.9368 | 2.9368 | 0.0 | 0.41 Other | | 0.845 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649288 ave 649288 max 649288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649288 Ave neighs/atom = 324.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.321689186089, Press = 4.58627236858291 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 257.25976 -17582.026 0 -17515.553 555.03935 31459.606 19000 258.81766 -17583.133 0 -17516.257 1154.3695 31453.09 Loop time of 672.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.129 ns/day, 186.720 hours/ns, 1.488 timesteps/s 26.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 668.67 | 668.67 | 668.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69392 | 0.69392 | 0.69392 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.4687 | 2.4687 | 2.4687 | 0.0 | 0.37 Other | | 0.3638 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647346 ave 647346 max 647346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647346 Ave neighs/atom = 323.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.284130624467, Press = -1.68432533668153 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 258.81766 -17583.133 0 -17516.257 1154.3695 31453.09 20000 248.17545 -17581.872 0 -17517.746 -848.96342 31472.319 Loop time of 721.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.120 ns/day, 200.465 hours/ns, 1.386 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 718.07 | 718.07 | 718.07 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0269 | 1.0269 | 1.0269 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.9726 | 1.9726 | 1.9726 | 0.0 | 0.27 Other | | 0.6004 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 650237 ave 650237 max 650237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650237 Ave neighs/atom = 325.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420473659848, Press = 0.795278020239204 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 248.17545 -17581.872 0 -17517.746 -848.96342 31472.319 21000 251.88611 -17580.083 0 -17514.998 1806.138 31450.147 Loop time of 824.924 on 1 procs for 1000 steps with 2000 atoms Performance: 0.105 ns/day, 229.146 hours/ns, 1.212 timesteps/s 21.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 819.85 | 819.85 | 819.85 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48333 | 0.48333 | 0.48333 | 0.0 | 0.06 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 4.4337 | 4.4337 | 4.4337 | 0.0 | 0.54 Other | | 0.1529 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646557 ave 646557 max 646557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646557 Ave neighs/atom = 323.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.437298515732, Press = 0.369008009554995 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 251.88611 -17580.083 0 -17514.998 1806.138 31450.147 22000 248.50532 -17583.172 0 -17518.961 -419.70973 31466.635 Loop time of 1095.93 on 1 procs for 1000 steps with 2000 atoms Performance: 0.079 ns/day, 304.424 hours/ns, 0.912 timesteps/s 16.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1090.6 | 1090.6 | 1090.6 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0558 | 1.0558 | 1.0558 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 3.7722 | 3.7722 | 3.7722 | 0.0 | 0.34 Other | | 0.5006 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 Neighs: 647783 ave 647783 max 647783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647783 Ave neighs/atom = 323.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22680753949, Press = 2.11256851676419 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 274.04703 -17576.302 0 -17505.491 -344.75492 31476.578 23000 269.25309 -17577.984 0 -17508.412 877.87705 31462.985 Loop time of 1362.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.063 ns/day, 378.456 hours/ns, 0.734 timesteps/s 13.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1356 | 1356 | 1356 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0669 | 2.0669 | 2.0669 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.6397 | 3.6397 | 3.6397 | 0.0 | 0.27 Other | | 0.7097 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648724 ave 648724 max 648724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648724 Ave neighs/atom = 324.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.088625709689, Press = 2.33828615970818 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 269.25309 -17577.984 0 -17508.412 877.87705 31462.985 24000 275.45035 -17576.976 0 -17505.802 -361.9152 31476.762 Loop time of 1373.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.063 ns/day, 381.477 hours/ns, 0.728 timesteps/s 13.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1366.3 | 1366.3 | 1366.3 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5671 | 2.5671 | 2.5671 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.6733 | 3.6733 | 3.6733 | 0.0 | 0.27 Other | | 0.7543 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649011 ave 649011 max 649011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649011 Ave neighs/atom = 324.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.049637169729, Press = 2.60552667814361 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 275.45035 -17576.976 0 -17505.802 -361.9152 31476.762 25000 269.86736 -17578.293 0 -17508.562 -102.95636 31472.119 Loop time of 1370.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.063 ns/day, 380.803 hours/ns, 0.729 timesteps/s 13.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1363.2 | 1363.2 | 1363.2 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0107 | 2.0107 | 2.0107 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 4.7103 | 4.7103 | 4.7103 | 0.0 | 0.34 Other | | 0.9857 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 650448 ave 650448 max 650448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650448 Ave neighs/atom = 325.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910897102481, Press = 1.43738408207211 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 269.86736 -17578.293 0 -17508.562 -102.95636 31472.119 26000 275.33805 -17577.905 0 -17506.76 -293.40238 31475.219 Loop time of 1439.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 399.970 hours/ns, 0.694 timesteps/s 12.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1432.3 | 1432.3 | 1432.3 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.8216 | 2.8216 | 2.8216 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.6189 | 3.6189 | 3.6189 | 0.0 | 0.25 Other | | 1.15 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647638 ave 647638 max 647638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647638 Ave neighs/atom = 323.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900486633983, Press = 1.8595643848206 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 275.33805 -17577.905 0 -17506.76 -293.40238 31475.219 27000 276.2915 -17576.678 0 -17505.287 -199.50527 31474.536 Loop time of 1400.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.062 ns/day, 388.990 hours/ns, 0.714 timesteps/s 12.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1392.8 | 1392.8 | 1392.8 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0312 | 2.0312 | 2.0312 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 4.0857 | 4.0857 | 4.0857 | 0.0 | 0.29 Other | | 1.434 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 651183 ave 651183 max 651183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 651183 Ave neighs/atom = 325.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.975178084517, Press = 1.24237213373 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 276.2915 -17576.678 0 -17505.287 -199.50527 31474.536 28000 274.4135 -17574.918 0 -17504.012 425.95853 31471.199 Loop time of 1398.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.062 ns/day, 388.492 hours/ns, 0.715 timesteps/s 12.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1390.4 | 1390.4 | 1390.4 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0459 | 3.0459 | 3.0459 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 4.0265 | 4.0265 | 4.0265 | 0.0 | 0.29 Other | | 1.057 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647129 ave 647129 max 647129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647129 Ave neighs/atom = 323.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.027756324819, Press = 1.77380630023829 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 274.4135 -17574.918 0 -17504.012 425.95853 31471.199 29000 270.45309 -17576.616 0 -17506.733 -2232.5321 31494.393 Loop time of 1404.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.062 ns/day, 390.240 hours/ns, 0.712 timesteps/s 12.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1394 | 1394 | 1394 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4774 | 2.4774 | 2.4774 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 6.4817 | 6.4817 | 6.4817 | 0.0 | 0.46 Other | | 1.866 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 650610 ave 650610 max 650610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650610 Ave neighs/atom = 325.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.104882544129, Press = 1.08668963156811 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 270.45309 -17576.616 0 -17506.733 -2232.5321 31494.393 30000 262.52975 -17577.533 0 -17509.697 -1615.6299 31486.83 Loop time of 1381.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.063 ns/day, 383.660 hours/ns, 0.724 timesteps/s 12.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1373 | 1373 | 1373 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.8267 | 2.8267 | 2.8267 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 5.1809 | 5.1809 | 5.1809 | 0.0 | 0.38 Other | | 0.2061 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646003 ave 646003 max 646003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646003 Ave neighs/atom = 323.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.01434217078, Press = -0.487557166436003 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000Volume 30000 285.83469 -17573.615 0 -17499.757 -1489.2313 31492.307 31000 293.634 -17570.716 0 -17494.844 -2975.8222 31509.928 Loop time of 1431.16 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 397.545 hours/ns, 0.699 timesteps/s 12.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1423.6 | 1423.6 | 1423.6 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6944 | 2.6944 | 2.6944 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 3.4294 | 3.4294 | 3.4294 | 0.0 | 0.24 Other | | 1.402 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648410 ave 648410 max 648410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648410 Ave neighs/atom = 324.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.02714583737, Press = -2.23044523980908 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 293.634 -17570.716 0 -17494.844 -2975.8222 31509.928 32000 293.19309 -17574.322 0 -17498.564 -1207.8656 31489.557 Loop time of 1368.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.063 ns/day, 380.100 hours/ns, 0.731 timesteps/s 13.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1361.3 | 1361.3 | 1361.3 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.4336 | 2.4336 | 2.4336 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.9043 | 3.9043 | 3.9043 | 0.0 | 0.29 Other | | 0.7106 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648262 ave 648262 max 648262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648262 Ave neighs/atom = 324.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937881504646, Press = -0.552892113518159 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 293.19309 -17574.322 0 -17498.564 -1207.8656 31489.557 33000 302.80633 -17571.445 0 -17493.202 1102.8402 31471.26 Loop time of 1548.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.056 ns/day, 430.141 hours/ns, 0.646 timesteps/s 11.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1538.4 | 1538.4 | 1538.4 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5653 | 2.5653 | 2.5653 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 5.6119 | 5.6119 | 5.6119 | 0.0 | 0.36 Other | | 1.912 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649882 ave 649882 max 649882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649882 Ave neighs/atom = 324.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946268890565, Press = -0.769487928353793 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 302.80633 -17571.445 0 -17493.202 1102.8402 31471.26 34000 292.63791 -17571.468 0 -17495.853 2287.2603 31460.295 Loop time of 1635.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.053 ns/day, 454.393 hours/ns, 0.611 timesteps/s 11.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1624.5 | 1624.5 | 1624.5 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4927 | 3.4927 | 3.4927 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 5.4587 | 5.4587 | 5.4587 | 0.0 | 0.33 Other | | 2.344 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648289 ave 648289 max 648289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648289 Ave neighs/atom = 324.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944817606009, Press = -1.34595334467281 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 292.63791 -17571.468 0 -17495.853 2287.2603 31460.295 35000 290.61372 -17575.398 0 -17500.306 2474.5775 31451.927 Loop time of 1699.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.051 ns/day, 472.157 hours/ns, 0.588 timesteps/s 10.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1691.9 | 1691.9 | 1691.9 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6299 | 2.6299 | 2.6299 | 0.0 | 0.15 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 5.0516 | 5.0516 | 5.0516 | 0.0 | 0.30 Other | | 0.2112 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 652389 ave 652389 max 652389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652389 Ave neighs/atom = 326.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943516877024, Press = -2.10819832542979 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 290.61372 -17575.398 0 -17500.306 2474.5775 31451.927 36000 288.19907 -17569.931 0 -17495.463 1099.4371 31472.026 Loop time of 1728.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.050 ns/day, 480.004 hours/ns, 0.579 timesteps/s 10.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1720.4 | 1720.4 | 1720.4 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7047 | 1.7047 | 1.7047 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 4.5579 | 4.5579 | 4.5579 | 0.0 | 0.26 Other | | 1.374 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648756 ave 648756 max 648756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648756 Ave neighs/atom = 324.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894742868507, Press = -2.92762437984712 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 288.19907 -17569.931 0 -17495.463 1099.4371 31472.026 37000 300.05307 -17572.546 0 -17495.015 13.3946 31480.266 Loop time of 1572.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.055 ns/day, 436.943 hours/ns, 0.636 timesteps/s 11.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1562.4 | 1562.4 | 1562.4 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0516 | 3.0516 | 3.0516 | 0.0 | 0.19 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 6.0629 | 6.0629 | 6.0629 | 0.0 | 0.39 Other | | 1.483 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 650871 ave 650871 max 650871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650871 Ave neighs/atom = 325.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86297555363, Press = -2.45837239629222 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 300.05307 -17572.546 0 -17495.015 13.3946 31480.266 38000 293.12633 -17572.197 0 -17496.455 -150.23186 31481.829 Loop time of 1570.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.055 ns/day, 436.374 hours/ns, 0.637 timesteps/s 11.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1563.1 | 1563.1 | 1563.1 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3879 | 2.3879 | 2.3879 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 4.4794 | 4.4794 | 4.4794 | 0.0 | 0.29 Other | | 1.008 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649395 ave 649395 max 649395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649395 Ave neighs/atom = 324.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936486456976, Press = -2.18884050000191 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 293.12633 -17572.197 0 -17496.455 -150.23186 31481.829 39000 296.65624 -17568.473 0 -17491.82 -3027.7943 31513.97 Loop time of 1656.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.052 ns/day, 460.075 hours/ns, 0.604 timesteps/s 10.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %----------------------------------------------- Pair | 1672.6 | 1672.6 | 1672.6 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.6953 | 3.6953 | 3.6953 | 0.0 | 0.22 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 7.3907 | 7.3907 | 7.3907 | 0.0 | 0.44 Other | | 1.927 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 650765 ave 650765 max 650765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 650765 Ave neighs/atom = 325.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422903416338, Press = 0.532586386992646 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 305.69644 -17567.052 0 -17488.063 1157.612 31476.273 40000 320.85004 -17566.44 0 -17483.535 -1078.8584 31499.721 Loop time of 1729.94 on 1 procs for 1000 steps with 2000 atoms Performance: 0.050 ns/day, 480.539 hours/ns, 0.578 timesteps/s 10.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1716.8 | 1716.8 | 1716.8 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.9749 | 3.9749 | 3.9749 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 6.1099 | 6.1099 | 6.1099 | 0.0 | 0.35 Other | | 3.064 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649281 ave 649281 max 649281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649281 Ave neighs/atom = 324.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400568431347, Press = -0.0892727543571288 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 320.85004 -17566.44 0 -17483.535 -1078.8584 31499.721 41000 308.1344 -17567.449 0 -17487.83 2240.2791 31465.619 Loop time of 1727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.050 ns/day, 479.722 hours/ns, 0.579 timesteps/s 10.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1717.5 | 1717.5 | 1717.5 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6919 | 2.6919 | 2.6919 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 5.6918 | 5.6918 | 5.6918 | 0.0 | 0.33 Other | | 1.092 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649831 ave 649831 max 649831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649831 Ave neighs/atom = 324.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352412648731, Press = 1.24459702402916 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 308.1344 -17567.449 0 -17487.83 2240.2791 31465.619 42000 312.08626 -17564.983 0 -17484.342 -2404.4138 31513.588 Loop time of 1723.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.050 ns/day, 478.798 hours/ns, 0.580 timesteps/s 10.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1710.9 | 1710.9 | 1710.9 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.1987 | 3.1987 | 3.1987 | 0.0 | 0.19 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 6.7895 | 6.7895 | 6.7895 | 0.0 | 0.39 Other | | 2.805 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649509 ave 649509 max 649509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649509 Ave neighs/atom = 324.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.304736118022, Press = -1.55711447800682 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 312.08626 -17564.983 0 -17484.342 -2404.4138 31513.588 43000 306.09432 -17566.782 0 -17487.69 1543.0675 31472.579 Loop time of 1763.06 on 1 procs for 1000 steps with 2000 atoms Performance: 0.049 ns/day, 489.739 hours/ns, 0.567 timesteps/s 10.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1753.7 | 1753.7 | 1753.7 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0728 | 3.0728 | 3.0728 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 5.2805 | 5.2805 | 5.2805 | 0.0 | 0.30 Other | | 1.011 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 649913 ave 649913 max 649913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649913 Ave neighs/atom = 324.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.327444297147, Press = 1.9351846904602 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 306.09432 -17566.782 0 -17487.69 1543.0675 31472.579 44000 318.86325 -17566.014 0 -17483.622 702.39381 31482.918 Loop time of 1744.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.050 ns/day, 484.673 hours/ns, 0.573 timesteps/s 9.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1732.3 | 1732.3 | 1732.3 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.6227 | 3.6227 | 3.6227 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 7.0736 | 7.0736 | 7.0736 | 0.0 | 0.41 Other | | 1.841 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648945 ave 648945 max 648945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648945 Ave neighs/atom = 324.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.35829830804, Press = -0.624413121848174 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 318.86325 -17566.014 0 -17483.622 702.39381 31482.918 45000 307.05606 -17567.333 0 -17487.992 -829.19672 31494.336 Loop time of 1956.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.044 ns/day, 543.410 hours/ns, 0.511 timesteps/s 9.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1942 | 1942 | 1942 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0698 | 3.0698 | 3.0698 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 9.2557 | 9.2557 | 9.2557 | 0.0 | 0.47 Other | | 1.928 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648731 ave 648731 max 648731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648731 Ave neighs/atom = 324.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.36521551967, Press = 1.2827906752537 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 307.05606 -17567.333 0 -17487.992 -829.19672 31494.336 46000 322.70966 -17565.132 0 -17481.746 1559.0565 31476.471 Loop time of 2217.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.039 ns/day, 615.953 hours/ns, 0.451 timesteps/s 7.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2203.6 | 2203.6 | 2203.6 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4289 | 3.4289 | 3.4289 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 7.781 | 7.781 | 7.781 | 0.0 | 0.35 Other | | 2.649 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647476 ave 647476 max 647476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647476 Ave neighs/atom = 323.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378649630712, Press = -0.523287488301925 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 322.70966 -17565.132 0 -17481.746 1559.0565 31476.471 47000 315.4326 -17567.941 0 -17486.436 -4702.2338 31531.57 Loop time of 2156.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.040 ns/day, 598.911 hours/ns, 0.464 timesteps/s 8.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2138.9 | 2138.9 | 2138.9 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.3576 | 4.3576 | 4.3576 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 10.776 | 10.776 | 10.776 | 0.0 | 0.50 Other | | 2.025 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 651926 ave 651926 max 651926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 651926 Ave neighs/atom = 325.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415897426481, Press = 1.87056389472654 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 315.4326 -17567.941 0 -17486.436 -4702.2338 31531.57 48000 304.87781 -17566.975 0 -17488.198 4563.1869 31443.872 Loop time of 2182.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.040 ns/day, 606.342 hours/ns, 0.458 timesteps/s 8.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2172.8 | 2172.8 | 2172.8 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.8018 | 2.8018 | 2.8018 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 6.6088 | 6.6088 | 6.6088 | 0.0 | 0.30 Other | | 0.5865 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 645383 ave 645383 max 645383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645383 Ave neighs/atom = 322.692 Neighbor list builds = 0 Dangerous builds = 0 31489.1115974234 ALL DONE Total wall time: 14:39:49