LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (40.9 40.9 40.9) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 11 11 11 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -11400 0 -11269.144 2042.8757 68417.937 1000 257.3151 -11267.739 0 -11134.73 844.29249 69436.607 Loop time of 12.2238 on 1 procs for 1000 steps with 4000 atoms Performance: 7.068 ns/day, 3.395 hours/ns, 81.808 timesteps/s 55.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.972 | 11.972 | 11.972 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040796 | 0.040796 | 0.040796 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18323 | 0.18323 | 0.18323 | 0.0 | 1.50 Other | | 0.0277 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324920 ave 324920 max 324920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324920 Ave neighs/atom = 81.23 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 257.3151 -11267.739 0 -11134.73 844.29249 69436.607 2000 249.01825 -11274.547 0 -11145.826 -769.44372 69483.594 Loop time of 13.2067 on 1 procs for 1000 steps with 4000 atoms Performance: 6.542 ns/day, 3.669 hours/ns, 75.719 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.026 | 13.026 | 13.026 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023973 | 0.023973 | 0.023973 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14142 | 0.14142 | 0.14142 | 0.0 | 1.07 Other | | 0.01513 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327051 ave 327051 max 327051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327051 Ave neighs/atom = 81.7627 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 249.01825 -11274.547 0 -11145.826 -769.44372 69483.594 3000 256.59412 -11272.128 0 -11139.491 890.13374 69406.117 Loop time of 13.7993 on 1 procs for 1000 steps with 4000 atoms Performance: 6.261 ns/day, 3.833 hours/ns, 72.467 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 | 13.055 | 13.055 | 13.055 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058798 | 0.058798 | 0.058798 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17354 | 0.17354 | 0.17354 | 0.0 | 1.30 Other | | 0.0315 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326016 ave 326016 max 326016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326016 Ave neighs/atom = 81.504 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 340.39172 -11231.096 0 -11055.144 732.7677 69776.44 4000 335.54426 -11233.822 0 -11060.375 -71.601405 69803.069 Loop time of 14.6491 on 1 procs for 1000 steps with 4000 atoms Performance: 5.898 ns/day, 4.069 hours/ns, 68.264 timesteps/s 61.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.387 | 14.387 | 14.387 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037344 | 0.037344 | 0.037344 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19267 | 0.19267 | 0.19267 | 0.0 | 1.32 Other | | 0.03249 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325757 ave 325757 max 325757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325757 Ave neighs/atom = 81.4393 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 335.54426 -11233.822 0 -11060.375 -71.601405 69803.069 5000 328.10478 -11233.739 0 -11064.138 54.959328 69792.046 Loop time of 13.2658 on 1 procs for 1000 steps with 4000 atoms Performance: 6.513 ns/day, 3.685 hours/ns, 75.382 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 | 13.028 | 13.028 | 13.028 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038708 | 0.038708 | 0.038708 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16795 | 0.16795 | 0.16795 | 0.0 | 1.27 Other | | 0.03079 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326058 ave 326058 max 326058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326058 Ave neighs/atom = 81.5145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.903066210561, Press = -496.284881034484 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 328.10478 -11233.739 0 -11064.138 54.959328 69792.046 6000 339.67269 -1263.339 0 -11119.854 425.01057 69511.119 Loop time of 10.9603 on 1 procs for 1000 steps with 4000 atoms Performance: 7.883 ns/day, 3.045 hours/ns, 91.238 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.75 | 10.75 | 10.75 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025783 | 0.025783 | 0.025783 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16804 | 0.16804 | 0.16804 | 0.0 | 1.53 Other | | 0.01677 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326964 ave 326964 max 326964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326964 Ave neighs/atom = 81.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977987986875, Press = -0.829007926998403 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 277.58053 -11263.339 0 -11119.854 425.01057 69511.119 7000 275.07805 -11264.829 0 -11122.638 2135.6883 69395.613 Loop time of 14.4052 on 1 procs for 1000 steps with 4000 atoms Performance: 5.998 ns/day, 4.001 hours/ns, 69.420 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.042 | 14.042 | 14.042 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 0.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.30618 | 0.30618 | 0.30618 | 0.0 | 2.13 Other | | 0.03195 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326969 ave 326969 max 326969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326969 Ave neighs/atom = 81.7422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.962073252705, Press = 3.46596985039538 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 275.07805 -11264.829 0 -11122.638 2135.6883 69395.613 8000 271.46015 -11262.361 0 -11122.041 -54.937321 69550.768 Loop time of 15.7568 on 1 procs for 1000 steps with 4000 atoms Performance: 5.483 ns/day, 4.377 hours/ns, 63.465 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075303 | 0.075303 | 0.075303 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19858 | 0.19858 | 0.19858 | 0.0 | 1.26 Other | | 0.03243 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327065 ave 327065 max 327065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327065 Ave neighs/atom = 81.7662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.019265235951, Press = -0.251086118358661 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 271.46015 -11262.361 0 -11122.041 -54.937321 69550.768 9000 275.34677 -11261.515 0 -11119.185 412.78599 69526.758 Loop time of 10.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 8.495 ns/day, 2.825 hours/ns, 98.322 timesteps/s 83.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9629 | 9.9629 | 9.9629 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024882 | 0.024882 | 0.024882 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16666 | 0.16666 | 0.16666 | 0.0 | 1.64 Other | | 0.01621 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326857 ave 326857 max 326857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326857 Ave neighs/atom = 81.7143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.040203203899, Press = 2.92327049536666 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 275.34677 -11261.515 0 -11119.185 412.78599 69526.758 10000 267.96311 -11264.743 0 -11126.23 -752.4685 69573.208 Loop time of 13.8695 on 1 procs for 1000 steps with 4000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.101 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.645 | 13.645 | 13.645 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024582 | 0.024582 | 0.024582 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18368 | 0.18368 | 0.18368 | 0.0 | 1.32 Other | | 0.01595 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326766 ave 326766 max 326766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326766 Ave neighs/atom = 81.6915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.847701830817, Press = 1.85039390837204 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 267.96311 -11264.743 0 -11126.23 -752.4685 69573.208 11000 265.41137 -11262.944 0 -11125.75 156.82704 69524.56 Loop time of 15.8825 on 1 procs for 1000 steps with 4000 atoms Performance: 5.440 ns/day, 4.412 hours/ns, 62.963 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.568 | 15.568 | 15.568 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053762 | 0.053762 | 0.053762 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21978 | 0.21978 | 0.21978 | 0.0 | 1.38 Other | | 0.04064 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326784 ave 326784 max 326784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326784 Ave neighs/atom = 81.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814277518927, Press = -2.21415203782519 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 265.41137 -11262.944 0 -11125.75 156.82704 69524.56 12000 274.80318 -11263.359 0 -11121.31 1024.9496 69472.382 Loop time of 10.6955 on 1 procs for 1000 steps with 4000 atoms Performance: 8.078 ns/day, 2.971 hours/ns, 93.497 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.523 | 10.523 | 10.523 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024181 | 0.024181 | 0.024181 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13197 | 0.13197 | 0.13197 | 0.0 | 1.23 Other | | 0.01604 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326836 ave 326836 max 326836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326836 Ave neighs/atom = 81.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.777563882498, Press = -4.06940079621018 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 274.80318 -11263.359 0 -11121.31 1024.9496 69472.382 13000 274.539 -11262.937 0 -11121.025 841.14729 69488.98 Loop time of 12.6338 on 1 procs for 1000 steps with 4000 atoms Performance: 6.839 ns/day, 3.509 hours/ns, 79.153 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.44 | 12.44 | 12.44 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02324 | 0.02324 | 0.02324 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15495 | 0.15495 | 0.15495 | 0.0 | 1.23 Other | | 0.01572 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326821 ave 326821 max 326821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326821 Ave neighs/atom = 81.7053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.736347127109, Press = 1.33212149174312 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 274.539 -11262.937 0 -11121.025 841.14729 69488.98 14000 275.97144 -11265.922 0 -11123.269 -123.85086 69526.3 Loop time of 15.5793 on 1 procs for 1000 steps with 4000 atoms Performance: 5.546 ns/day, 4.328 hours/ns, 64.188 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.36 | 15.36 | 15.36 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026302 | 0.026302 | 0.026302 | 0.0 | 0.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17591 | 0.17591 | 0.17591 | 0.0 | 1.13 Other | | 0.01676 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326868 ave 326868 max 326868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326868 Ave neighs/atom = 81.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864248189934, Press = 1.64231500822249 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 275.97144 -11265.922 0 -11123.269 -123.85086 69526.3 15000 275.34438 -11262.623 0 -11120.295 -849.51875 69600.146 Loop time of 13.9739 on 1 procs for 1000 steps with 4000 atoms Performance: 6.183 ns/day, 3.882 hours/ns, 71.562 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.768 | 13.768 | 13.768 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0257 | 0.0257 | 0.0257 | 0.0 | 0.18 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 1.17 Other | | 0.01679 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326790 ave 326790 max 326790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326790 Ave neighs/atom = 81.6975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.016511606298, Press = 1.08067667513349 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 275.34438 -11262.623 0 -11120.295 -849.51875 69600.146 16000 268.8997 -11262.5 0 -11123.502 -750.44455 69588.169 Loop time of 11.9871 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.423 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.739 | 11.739 | 11.739 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039259 | 0.039259 | 0.039259 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17671 | 0.17671 | 0.17671 | 0.0 | 1.47 Other | | 0.03188 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326856 ave 326856 max 326856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326856 Ave neighs/atom = 81.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.078417231203, Press = -1.22522052378355 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 268.8997 -11262.5 0 -11123.502 -750.44455 69588.169 17000 269.78537 -11261.551 0 -11122.096 -134.42235 69557.449 Loop time of 11.2025 on 1 procs for 1000 steps with 4000 atoms Performance: 7.713 ns/day, 3.112 hours/ns, 89.266 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.954 | 10.954 | 10.954 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055833 | 0.055833 | 0.055833 | 0.0 | 0.50 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15239 | 0.15239 | 0.15239 | 0.0 | 1.36 Other | | 0.04013 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326668 ave 326668 max 326668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326668 Ave neighs/atom = 81.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.123808045201, Press = 0.889423342456449 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 269.78537 -11261.551 0 -11122.096 -134.42235 69557.449 18000 274.66945 -11263.096 0 -11121.117 -51.516243 69539.758 Loop time of 11.296 on 1 procs for 1000 steps with 4000 atoms Performance: 7.649 ns/day, 3.138 hours/ns, 88.527 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.103 | 11.103 | 11.103 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04028 | 0.04028 | 0.04028 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13637 | 0.13637 | 0.13637 | 0.0 | 1.21 Other | | 0.01612 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326755 ave 326755 max 326755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326755 Ave neighs/atom = 81.6887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.10747887721, Press = 1.74750256362053 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 274.66945 -11263.096 0 -11121.117 -51.516243 69539.758 19000 273.33888 -11262.115 0 -11120.823 82.389233 69540.96 Loop time of 12.8398 on 1 procs for 1000 steps with 4000 atoms Performance: 6.729 ns/day, 3.567 hours/ns, 77.883 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.588 | 12.588 | 12.588 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039619 | 0.039619 | 0.039619 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19625 | 0.19625 | 0.19625 | 0.0 | 1.53 Other | | 0.01585 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326942 ave 326942 max 326942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326942 Ave neighs/atom = 81.7355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.086621526409, Press = 0.845053571968807 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocaocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 294.9057 -11250.989 0 -11098.549 1019.1559 69580.279 20000 296.4258 -11253.515 0 -11100.289 536.06994 69589.672 Loop time of 13.9897 on 1 procs for 1000 steps with 4000 atoms Performance: 6.176 ns/day, 3.886 hours/ns, 71.481 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.73 | 13.73 | 13.73 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04835 | 0.04835 | 0.04835 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19443 | 0.19443 | 0.19443 | 0.0 | 1.39 Other | | 0.01683 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326711 ave 326711 max 326711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326711 Ave neighs/atom = 81.6778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.078937499069, Press = 0.256591395749784 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 296.4258 -11253.515 0 -11100.289 536.06994 69589.672 21000 292.24177 -11251.683 0 -11100.62 1868.1767 69521.314 Loop time of 16.0331 on 1 procs for 1000 steps with 4000 atoms Performance: 5.389 ns/day, 4.454 hours/ns, 62.371 timesteps/s 55.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.671 | 15.671 | 15.671 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040718 | 0.040718 | 0.040718 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.30455 | 0.30455 | 0.30455 | 0.0 | 1.90 Other | | 0.01642 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326706 ave 326706 max 326706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326706 Ave neighs/atom = 81.6765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.99869605861, Press = -0.995116950724568 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 292.24177 -11251.683 0 -11100.62 1868.1767 69521.314 22000 288.07958 -11254.636 0 -11105.724 -239.39949 69628.567 Loop time of 12.6089 on 1 procs for 1000 steps with 4000 atoms Performance: 6.852 ns/day, 3.502 hours/ns, 79.309 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.367 | 12.367 | 12.367 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036864 | 0.036864 | 0.036864 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.18907 | 0.18907 | 0.18907 | 0.0 | 1.50 Other | | 0.01595 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326668 ave 326668 max 326668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326668 Ave neighs/atom = 81.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.026917488716, Press = -2.65975845453688 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 288.07958 -11254.636 0 -11105.724 -239.39949 69628.567 23000 295.66398 -11252.497 0 -11099.665 -359.34632 69653.186 Loop time of 12.5803 on 1 procs for 1000 steps with 4000 atoms Performance: 6.868 ns/day, 3.495 hours/ns, 79.489 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.349 | 12.349 | 12.349 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025031 | 0.025031 | 0.025031 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17797 | 0.17797 | 0.17797 | 0.0 | 1.41 Other | | 0.02821 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326733 ave 326733 max 326733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326733 Ave neighs/atom = 81.6833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.999444798738, Press = -1.26202927109993 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 295.66398 -11252.497 0 -11099.665 -359.34632 69653.186 24000 297.05176 -11255.035 0 -11101.485 893.4659 69557.879 Loop time of 11.5352 on 1 procs for 1000 steps with 4000 atoms Performance: 7.490 ns/day, 3.204 hours/ns, 86.691 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 | 11.365 | 11.365 | 11.365 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023233 | 0.023233 | 0.023233 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13152 | 0.13152 | 0.13152 | 0.0 | 1.14 Other | | 0.01565 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326705 ave 326705 max 326705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326705 Ave neighs/atom = 81.6762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.015846157962, Press = -1.43754884672592 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 297.05176 -11255.035 0 -11101.485 893.4659 69557.879 25000 291.54614 -11251.087 0 -11100.383 110.97708 69628.472 Loop time of 13.0492 on 1 procs for 1000 steps with 4000 atoms Performance: 6.621 ns/day, 3.625 hours/ns, 76.633 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.817 | 12.817 | 12.817 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19263 | 0.19263 | 0.19263 | 0.0 | 1.48 Other | | 0.01586 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326720 ave 326720 max 326720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326720 Ave neighs/atom = 81.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044111594522, Press = -1.43700416529709 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 291.54614 -11251.087 0 -11100.383 110.97708 69628.472 26000 290.94765 -11252.778 0 -11102.384 -426.0236 69654.611 Loop time of 12.7151 on 1 procs for 1000 steps with 4000 atoms Performance: 6.795 ns/day, 3.532 hours/ns, 78.647 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.439 | 12.439 | 12.439 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025137 | 0.025137 | 0.025137 | 0.0 | 0.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.2053 | 0.2053 | 0.2053 | 0.0 | 1.61 Other | | 0.04524 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326488 ave 326488 max 326488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326488 Ave neighs/atom = 81.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969969187779, Press = -0.560290942887281 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 290.94765 -11252.778 0 -11102.384 -426.0236 69654.611 27000 293.57117 -11254.114 0 -11102.363 1803.4413 69503.162 Loop time of 11.7453 on 1 procs for 1000 steps with 4000 atoms Performance: 7.356 ns/day, 3.263 hours/ns, 85.141 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.523 | 11.523 | 11.523 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024006 | 0.024006 | 0.024006 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18221 | 0.18221 | 0.18221 | 0.0 | 1.55 Other | | 0.01623 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326622 ave 326622 max 326622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326622 Ave neighs/atom = 81.6555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949769390238, Press = -0.2125908569524 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 293.57117 -11254.114 0 -11102.363 1803.4413 69503.162 28000 293.67793 -11250.557 0 -11098.751 616.84308 69602.694 Loop time of 9.23855 on 1 procs for 1000 steps with 4000 atoms Performance: 9.352 ns/day, 2.566 hours/ns, 108.242 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0544 | 9.0544 | 9.0544 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039247 | 0.039247 | 0.039247 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12888 | 0.12888 | 0.12888 | 0.0 | 1.40 Other | | 0.016 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326715 ave 326715 max 326715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326715 Ave neighs/atom = 81.6787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.961841114368, Press = -1.90795692815971 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 293.67793 -11250.557 0 -11098.751 616.84308 69602.694 29000 288.11579 -11254.736 0 -11105.806 150.6222 69602.787 Loop time of 11.7497 on 1 procs for 1000 steps with 4000 atoms Performance: 7.353 ns/day, 3.264 hours/ns, 85.108 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025452 | 0.025452 | 0.025452 | 0.0 | 0.22 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15413 | 0.15413 | 0.15413 | 0.0 | 1.31 Other | | 0.03023 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326459 ave 326459 max 326459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326459 Ave neighs/atom = 81.6148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.961383251213, Press = -2.01639574329863 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 288.11579 -11254.736 0 -11105.806 150.6222 69602.787 30000 288.61484 -11253.509 0 -11104.321 -856.32035 69674.597 Loop time of 10.9974 on 1 procs for 1000 steps with 4000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.931 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024472 | 0.024472 | 0.024472 | 0.0 | 0.22 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13548 | 0.13548 | 0.13548 | 0.0 | 1.23 Other | | 0.01653 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326531 ave 326531 max 326531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326531 Ave neighs/atom = 81.6328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918750111161, Press = -1.40391192197361 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 288.61484 -11253.509 0 -11104.321 -856.32035 69674.597 31000 285.65522 -11251.374 0 -11103.716 500.52514 69604.238 Loop time of 10.7163 on 1 procs for 1000 steps with 4000 atoms Performance: 8.063 ns/day, 2.977 hours/ns, 93.316 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.521 | 10.521 | 10.521 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025511 | 0.025511 | 0.025511 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 1.42 Other | | 0.01678 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326465 ave 326465 max 326465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326465 Ave neighs/atom = 81.6162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.95520787584, Press = -0.371722457984246 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 285.65522 -11251.374 0 -11103.716 500.52514 69604.238 32000 290.45523 -11253.542 0 -11103.402 647.83376 69580.713 Loop time of 10.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 8.157 ns/day, 2.942 hours/ns, 94.410 timesteps/s 79.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.43 | 10.43 | 10.43 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12171 | 0.12171 | 0.12171 | 0.0 | 1.15 Other | | 0.01634 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326659 ave 326659 max 326659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326659 Ave neighs/atom = 81.6647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.01074514038, Press = -1.09983025101983 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 290.45523 -11253.542 0 -11103.402 647.83376 69580.713 33000 296.90982 -11253.568 0 -11100.092 -203.06965 69636.003 Loop time of 9.68333 on 1 procs for 1000 steps with 4000 atoms Performance: 8.923 ns/day, 2.690 hours/ns, 103.270 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5189 | 9.5189 | 9.5189 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023607 | 0.023607 | 0.023607 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1249 | 0.1249 | 0.1249 | 0.0 | 1.29 Other | | 0.01588 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326694 ave 326694 max 326694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326694 Ave neighs/atom = 81.6735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993007371282, Press = -0.317665439668234 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 296.90982 -11253.568 0 -11100.092 -203.06965 69636.003 34000 294.66203 -11255.223 0 -11102.909 409.71102 69583.785 Loop time of 9.37001 on 1 procs for 1000 steps with 4000 atoms Performance: 9.221 ns/day, 2.603 hours/ns, 106.723 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2158 | 9.2158 | 9.2158 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023364 | 0.023364 | 0.023364 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11504 | 0.11504 | 0.11504 | 0.0 | 1.23 Other | | 0.01582 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326558 ave 326558 max 326558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326558 Ave neighs/atom = 81.6395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972339510548, Press = -0.772688355233869 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 294.66203 -11255.223 0 -11102.909 409.71102 69583.785 35000 299.75951 -11250.196 0 -11095.247 187.39791 69643.027 Loop time of 10.4268 on 1 procs for 1000 steps with 4000 atoms Performance: 8.286 ns/day, 2.896 hours/ns, 95.907 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.246 | 10.246 | 10.246 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024706 | 0.024706 | 0.024706 | 0.0 | 0.24 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1398 | 0.1398 | 0.1398 | 0.0 | 1.34 Other | | 0.01642 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326683 ave 326683 max 326683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326683 Ave neighs/atom = 81.6707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.997458318752, Press = -1.78403995064862 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 299.75951 -11250.196 0 -11095.247 187.39791 69643.027 36000 284.47083 -11251.158 0 -11104.112 -1099.0108 69703.064 Loop time of 10.489 on 1 procs for 1000 steps with 4000 atoms Performance: 8.237 ns/day, 2.914 hours/ns, 95.338 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024441 | 0.024441 | 0.024441 | 0.0 | 0.23 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16444 | 0.16444 | 0.16444 | 0.0 | 1.57 Other | | 0.01643 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326484 ave 326484 max 326484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326484 Ave neighs/atom = 81.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.040914661467, Press = -0.555078205939182 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 284.47083 -11251.158 0 -11104.112 -1099.0108 69703.064 37000 295.78106 -11252.966 0 -11100.074 -1087.6365 69697.585 Loop time of 9.17828 on 1 procs for 1000 steps with 4000 atoms Performance: 9.414 ns/day, 2.550 hours/ns, 108.953 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.005 | 9.005 | 9.005 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039014 | 0.039014 | 0.039014 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11814 | 0.11814 | 0.11814 | 0.0 | 1.29 Other | | 0.0161 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326318 ave 326318 max 326318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326318 Ave neighs/atom = 81.5795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.045981473253, Press = -0.31243076543274 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 295.78106 -11252.966 0 -11100.074 -1087.6365 69697.585 38000 290.83387 -11252.216 0 -11101.881 -821.95804 69683.86 Loop time of 9.87544 on 1 procs for 1000 steps with 4000 atoms Performance: 8.749 ns/day, 2.743 hours/ns, 101.261 timesteps/s 89.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6811 | 9.6811 | 9.6811 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040538 | 0.040538 | 0.040538 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13712 | 0.13712 | 0.13712 | 0.0 | 1.39 Other | | 0.0167 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326500 ave 326500 max 326500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326500 Ave neighs/atom = 81.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.991972038346, Press = -0.33422369432486 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 290.83387 -11252.216 0 -11101.881 -821.95804 69683.86 39000 295.97575 -11255.355 0 -11102.362 -149.4103 69623.813 Loop time of 9.68096 on 1 procs for 1000 steps with 4000 atoms Performance: 8.925 ns/day, 2.689 hours/ns, 103.296 timesteps/s 90.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ----------------------------------------------------------------- Pair | 9.0893 | 9.0893 | 9.0893 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02514 | 0.02514 | 0.02514 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13292 | 0.13292 | 0.13292 | 0.0 | 1.43 Other | | 0.01615 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326030 ave 326030 max 326030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326030 Ave neighs/atom = 81.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.560180814845, Press = -0.252701554279733 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 337.82646 -11230.681 0 -11056.055 1028.963 69758.191 40000 335.2504 -11233.297 0 -11060.002 -805.81425 69849.66 Loop time of 9.01345 on 1 procs for 1000 steps with 4000 atoms Performance: 9.586 ns/day, 2.504 hours/ns, 110.945 timesteps/s 95.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8151 | 8.8151 | 8.8151 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024224 | 0.024224 | 0.024224 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15815 | 0.15815 | 0.15815 | 0.0 | 1.75 Other | | 0.01594 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326002 ave 326002 max 326002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326002 Ave neighs/atom = 81.5005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562968026394, Press = -1.54752734058978 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 335.2504 -11233.297 0 -11060.002 -805.81425 69849.66 41000 330.29451 -11234.813 0 -11064.08 1865.663 69675.332 Loop time of 8.21441 on 1 procs for 1000 steps with 4000 atoms Performance: 10.518 ns/day, 2.282 hours/ns, 121.737 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.062 | 8.062 | 8.062 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11473 | 0.11473 | 0.11473 | 0.0 | 1.40 Other | | 0.01498 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325825 ave 325825 max 325825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325825 Ave neighs/atom = 81.4562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562771823358, Press = 0.458127101636762 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 330.29451 -11234.813 0 -11064.08 1865.663 69675.332 42000 328.97066 -11234.686 0 -11064.637 11.483384 69785.774 Loop time of 8.04638 on 1 procs for 1000 steps with 4000 atoms Performance: 10.738 ns/day, 2.235 hours/ns, 124.280 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8947 | 7.8947 | 7.8947 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.11364 | 0.11364 | 0.11364 | 0.0 | 1.41 Other | | 0.01573 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326179 ave 326179 max 326179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326179 Ave neighs/atom = 81.5447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.500235635557, Press = -1.02643373254796 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 328.97066 -11234.686 0 -11064.637 11.483384 69785.774 43000 335.49113 -11231.808 0 -11058.389 -536.98995 69847.347 Loop time of 8.09482 on 1 procs for 1000 steps with 4000 atoms Performance: 10.673 ns/day, 2.249 hours/ns, 123.536 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9418 | 7.9418 | 7.9418 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023495 | 0.023495 | 0.023495 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11443 | 0.11443 | 0.11443 | 0.0 | 1.41 Other | | 0.01509 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326060 ave 326060 max 326060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326060 Ave neighs/atom = 81.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.479802139553, Press = -0.918322064079257 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 335.49113 -11231.808 0 -11058.389 -536.98995 69847.347 44000 336.5154 -11231.884 0 -11057.936 70.813594 69812.933 Loop time of 8.09821 on 1 procs for 1000 steps with 4000 atoms Performance: 10.669 ns/day, 2.250 hours/ns, 123.484 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9451 | 7.9451 | 7.9451 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022462 | 0.022462 | 0.022462 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11574 | 0.11574 | 0.11574 | 0.0 | 1.43 Other | | 0.01492 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325861 ave 325861 max 325861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325861 Ave neighs/atom = 81.4652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468999798256, Press = 0.485723387289054 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 336.5154 -11231.884 0 -11057.936 70.813594 69812.933 45000 327.89239 -11231.507 0 -11062.016 365.72173 69792.029 Loop time of 8.07223 on 1 procs for 1000 steps with 4000 atoms Performance: 10.703 ns/day, 2.242 hours/ns, 123.882 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9207 | 7.9207 | 7.9207 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02237 | 0.02237 | 0.02237 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1142 | 0.1142 | 0.1142 | 0.0 | 1.41 Other | | 0.01494 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325978 ave 325978 max 325978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325978 Ave neighs/atom = 81.4945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481068744104, Press = -0.656237406660868 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 327.89239 -11231.507 0 -11062.016 365.72173 69792.029 46000 339.40193 -11232.114 0 -11056.673 -1456.2332 69902.61 Loop time of 8.03874 on 1 procs for 1000 steps with 4000 atoms Performance: 10.748 ns/day, 2.233 hours/ns, 124.398 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8839 | 7.8839 | 7.8839 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022409 | 0.022409 | 0.022409 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11616 | 0.11616 | 0.11616 | 0.0 | 1.44 Other | | 0.01627 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5875 ave 5875 max 5875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325820 ave 325820 max 325820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325820 Ave neighs/atom = 81.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.496206069396, Press = -0.84033805272138 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 339.40193 -11232.114 0 -11056.673 -1456.2332 69902.61 47000 336.46697 -11233.278 0 -11059.354 2513.9103 69645.31 Loop time of 8.12452 on 1 procs for 1000 steps with 4000 atoms Performance: 10.634 ns/day, 2.257 hours/ns, 123.084 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9704 | 7.9704 | 7.9704 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022823 | 0.022823 | 0.022823 | 0.0 | 0.28 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.11635 | 0.11635 | 0.11635 | 0.0 | 1.43 Other | | 0.01494 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325685 ave 325685 max 325685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325685 Ave neighs/atom = 81.4213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472608678767, Press = 0.907923448197391 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 336.46697 -11233.278 0 -11059.354 2513.9103 69645.31 48000 327.59181 -11231.508 0 -11062.172 -1429.9992 69903.155 Loop time of 8.12287 on 1 procs for 1000 steps with 4000 atoms Performance: 10.637 ns/day, 2.256 hours/ns, 123.109 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9665 | 7.9665 | 7.9665 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023943 | 0.023943 | 0.023943 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.117 | 0.117 | 0.117 | 0.0 | 1.44 Other | | 0.01547 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326066 ave 326066 max 326066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326066 Ave neighs/atom = 81.5165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455655859983, Press = -0.667348786873952 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 327.59181 -11231.508 0 -11062.172 -1429.9992 69903.155 49000 334.62494 -11229.171 0 -11056.199 238.68913 69819.473 Loop time of 8.06992 on 1 procs for 1000 steps with 4000 atoms Performance: 10.706 ns/day, 2.242 hours/ns, 123.917 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9165 | 7.9165 | 7.9165 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022734 | 0.022734 | 0.022734 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1153 | 0.1153 | 0.1153 | 0.0 | 1.43 Other | | 0.01537 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325587 ave 325587 max 325587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325587 Ave neighs/atom = 81.3967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404871626004, Press = -1.3381002794786 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 334.62494 -11229.171 0 -11056.199 238.68913 69819.473 50000 328.95804 -11237.114 0 -11067.072 415.38819 69743.731 Loop time of 8.15031 on 1 procs for 1000 steps with 4000 atoms Performance: 10.601 ns/day, 2.264 hours/ns, 122.695 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9948 | 7.9948 | 7.9948 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11667 | 0.11667 | 0.11667 | 0.0 | 1.43 Other | | 0.01539 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325899 ave 325899 max 325899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325899 Ave neighs/atom = 81.4748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388750839305, Press = -0.0970638657661256 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 328.95804 -11237.114 0 -11067.072 415.38819 69743.731 51000 332.0605 -11229.558 0 -11057.912 -727.9902 69870.357 Loop time of 8.05702 on 1 procs for 1000 steps with 4000 atoms Performance: 10.724 ns/day, 2.238 hours/ns, 124.115 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9048 | 7.9048 | 7.9048 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1139 | 0.1139 | 0.1139 | 0.0 | 1.41 Other | | 0.01586 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326170 ave 326170 max 326170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326170 Ave neighs/atom = 81.5425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364969658159, Press = -0.748170595236482 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 332.0605 -11229.558 0 -11057.912 -727.9902 69870.357 52000 327.84198 -11235.009 0 -11065.543 865.50838 69730.161 Loop time of 8.07544 on 1 procs for 1000 steps with 4000 atoms Performance: 10.699 ns/day, 2.243 hours/ns, 123.832 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9214 | 7.9214 | 7.9214 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022991 | 0.022991 | 0.022991 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11582 | 0.11582 | 0.11582 | 0.0 | 1.43 Other | | 0.01519 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325651 ave 325651 max 325651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325651 Ave neighs/atom = 81.4128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336382031524, Press = 0.925654565320927 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 327.84198 -11235.009 0 -11065.543 865.50838 69730.161 53000 328.96133 -11232.184 0 -11062.141 -1029.164 69873.897 Loop time of 8.02485 on 1 procs for 1000 steps with 4000 atoms Performance: 10.767 ns/day, 2.229 hours/ns, 124.613 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8725 | 7.8725 | 7.8725 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1142 | 0.1142 | 0.1142 | 0.0 | 1.42 Other | | 0.0153 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326103 ave 326103 max 326103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326103 Ave neighs/atom = 81.5258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.351453320888, Press = -0.868482533477324 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 328.96133 -11232.184 0 -11062.141 -1029.164 69873.897 54000 341.14137 -11233.809 0 -11057.469 -823.34707 69851.623 Loop time of 8.16271 on 1 procs for 1000 steps with 4000 atoms Performance: 10.585 ns/day, 2.267 hours/ns, 122.508 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0081 | 8.0081 | 8.0081 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022619 | 0.022619 | 0.022619 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11638 | 0.11638 | 0.11638 | 0.0 | 1.43 Other | | 0.01558 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325953 ave 325953 max 325953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325953 Ave neighs/atom = 81.4882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361897519491, Press = -0.0382050577845895 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 341.14137 -11233.809 0 -11057.469 -823.34707 69851.623 55000 332.91899 -11230.436 0 -11058.346 -626.36332 69862.594 Loop time of 8.07458 on 1 procs for 1000 steps with 4000 atoms Performance: 10.700 ns/day, 2.243 hours/ns, 123.845 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9218 | 7.9218 | 7.9218 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1145 | 0.1145 | 0.1145 | 0.0 | 1.42 Other | | 0.01582 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325874 ave 325874 max 325874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325874 Ave neighs/atom = 81.4685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.340171544421, Press = -0.708047726194032 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 332.91899 -11230.436 0 -11058.346 -626.36332 69862.594 56000 331.67514 -11236.759 0 -11065.312 430.92857 69740.642 Loop time of 8.04676 on 1 procs for 1000 steps with 4000 atoms Performance: 10.737 ns/day, 2.235 hours/ns, 124.274 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8954 | 7.8954 | 7.8954 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022518 | 0.022518 | 0.022518 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11373 | 0.11373 | 0.11373 | 0.0 | 1.41 Other | | 0.01507 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325765 ave 325765 max 325765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325765 Ave neighs/atom = 81.4412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306851014463, Press = 0.219642659417811 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 331.67514 -11236.759 0 -11065.312 430.92857 69740.642 57000 334.48547 -11233.468 0 -11060.568 -105.61194 69804.237 Loop time of 8.18155 on 1 procs for 1000 steps with 4000 atoms Performance: 10.560 ns/day, 2.273 hours/ns, 122.226 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0252 | 8.0252 | 8.0252 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022884 | 0.022884 | 0.022884 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1181 | 0.1181 | 0.1181 | 0.0 | 1.44 Other | | 0.01536 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326124 ave 326124 max 326124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326124 Ave neighs/atom = 81.531 Neighbor list builds = 0 Dangerous builds = 0 69809.3722059584 ALL DONE Total wall time: 0:10:11