LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.42749 4.42749 4.42749 Created orthogonal box = (0 0 0) to (44.2749 44.2749 44.2749) 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 = 16.313 ghost atom cutoff = 16.313 binsize = 8.1565, 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) = 5.451 | 5.451 | 5.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -2000.8867 0 -1935.4751 805.0131 86790.468 1000 263.14396 -1931.0234 0 -1863.0293 -42.740234 90037.444 Loop time of 481.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.672 hours/ns, 2.078 timesteps/s 23.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 472.09 | 472.09 | 472.09 | 0.0 | 98.10 Neigh | 5.7519 | 5.7519 | 5.7519 | 0.0 | 1.20 Comm | 1.1542 | 1.1542 | 1.1542 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.8715 | 1.8715 | 1.8715 | 0.0 | 0.39 Other | | 0.3524 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8690 ave 8690 max 8690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539410 ave 539410 max 539410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539410 Ave neighs/atom = 269.705 Neighbor list builds = 11 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 263.14396 -1931.0234 0 -1863.0293 -42.740234 90037.444 2000 254.48025 -1931.4319 0 -1865.6765 -106.14191 90098.585 Loop time of 625.854 on 1 procs for 1000 steps with 2000 atoms Performance: 0.138 ns/day, 173.848 hours/ns, 1.598 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 613.45 | 613.45 | 613.45 | 0.0 | 98.02 Neigh | 7.6521 | 7.6521 | 7.6521 | 0.0 | 1.22 Comm | 1.2613 | 1.2613 | 1.2613 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 2.523 | 2.523 | 2.523 | 0.0 | 0.40 Other | | 0.9719 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8732 ave 8732 max 8732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540542 ave 540542 max 540542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540542 Ave neighs/atom = 270.271 Neighbor list builds = 12 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 254.48025 -1931.4319 0 -1865.6765 -106.14191 90098.585 3000 242.71602 -1931.4177 0 -1868.7021 -3.5753034 89843.309 Loop time of 630.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.137 ns/day, 175.165 hours/ns, 1.586 timesteps/s 22.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 617.62 | 617.62 | 617.62 | 0.0 | 97.94 Neigh | 7.1825 | 7.1825 | 7.1825 | 0.0 | 1.14 Comm | 1.502 | 1.502 | 1.502 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.6319 | 3.6319 | 3.6319 | 0.0 | 0.58 Other | | 0.6592 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540705 ave 540705 max 540705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540705 Ave neighs/atom = 270.353 Neighbor list builds = 11 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 242.71602 -1931.4177 0 -1868.7021 -3.5753034 89843.309 4000 253.87871 -1932.8734 0 -1867.2734 178.94272 89534.508 Loop time of 647.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.133 ns/day, 179.982 hours/ns, 1.543 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 636.1 | 636.1 | 636.1 | 0.0 | 98.17 Neigh | 7.3948 | 7.3948 | 7.3948 | 0.0 | 1.14 Comm | 1.3203 | 1.3203 | 1.3203 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.7018 | 2.7018 | 2.7018 | 0.0 | 0.42 Other | | 0.4144 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542646 ave 542646 max 542646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542646 Ave neighs/atom = 271.323 Neighbor list builds = 11 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 253.87871 -1932.8734 0 -1867.2734 178.94272 89534.508 5000 251.04031 -1931.2492 0 -1866.3827 153.41611 89616.69 Loop time of 640.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.135 ns/day, 178.003 hours/ns, 1.561 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 627.94 | 627.94 | 627.94 | 0.0 | 97.99 Neigh | 7.7311 | 7.7311 | 7.7311 | 0.0 | 1.21 Comm | 1.5485 | 1.5485 | 1.5485 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6393 | 2.6393 | 2.6393 | 0.0 | 0.41 Other | | 0.9462 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543802 ave 543802 max 543802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543802 Ave neighs/atom = 271.901 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 250.81265776688, Press = 229.391647185782 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 251.04031 -1931.2492 0 -1866.3827 153.41611 89616.69 6000 259.89945 -1932.0892 0 -1864.9335 -155.28135 90202.877 Loop time of 636.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.136 ns/day, 176.844 hours/ns, 1.571 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 624.34 | 624.34 | 624.34 | 0.0 | 98.07 Neigh | 7.3075 | 7.3075 | 7.3075 | 0.0 | 1.15 Comm | 1.6635 | 1.6635 | 1.6635 | 0.0 | 0.26 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 2.6637 | 2.6637 | 2.6637 | 0.0 | 0.42 Other | | 0.6601 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8706 ave 8706 max 8706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539145 ave 539145 max 539145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539145 Ave neighs/atom = 269.572 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.934322709038, Press = 15.6075640379181 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 259.89945 -1932.0892 0 -1864.9335 -155.28135 90202.877 7000 247.65833 -1931.9049 0 -1867.9122 -177.82494 90165.89 Loop time of 634.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.136 ns/day, 176.183 hours/ns, 1.577 timesteps/s 22.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 623.31 | 623.31 | 623.31 | 0.0 | 98.27 Neigh | 7.25 | 7.25 | 7.25 | 0.0 | 1.14 Comm | 1.2076 | 1.2076 | 1.2076 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.0448 | 2.0448 | 2.0448 | 0.0 | 0.32 Other | | 0.4518 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538793 ave 538793 max 538793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538793 Ave neighs/atom = 269.397 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.848482890422, Press = -1.69236631393801 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 247.65833 -1931.9049 0 -1867.9122 -177.82494 90165.89 8000 255.59553 -1931.2182 0 -1865.1746 132.61656 89697.702 Loop time of 639.244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.135 ns/day, 177.568 hours/ns, 1.564 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 626.92 | 626.92 | 626.92 | 0.0 | 98.07 Neigh | 7.7738 | 7.7738 | 7.7738 | 0.0 | 1.22 Comm | 1.312 | 1.312 | 1.312 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 3.0995 | 3.0995 | 3.0995 | 0.0 | 0.48 Other | | 0.1377 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541785 ave 541785 max 541785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541785 Ave neighs/atom = 270.892 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.811347478261, Press = -1.34892208874257 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 255.59553 -1931.2182 0 -1865.1746 132.61656 89697.702 9000 254.12511 -1932.7659 0 -1867.1022 81.29692 89718.586 Loop time of 644.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.134 ns/day, 179.130 hours/ns, 1.551 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 632.86 | 632.86 | 632.86 | 0.0 | 98.14 Neigh | 7.3106 | 7.3106 | 7.3106 | 0.0 | 1.13 Comm | 1.6884 | 1.6884 | 1.6884 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.0919 | 2.0919 | 2.0919 | 0.0 | 0.32 Other | | 0.9163 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8722 ave 8722 max 8722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542511 ave 542511 max 542511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542511 Ave neighs/atom = 271.255 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.487933161903, Press = 2.48480342452497 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 254.12511 -1932.7659 0 -1867.1022 81.29692 89718.586 10000 254.67689 -1931.7027 0 -1865.8964 -17.711184 89923.354 Loop time of 640.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.135 ns/day, 177.892 hours/ns, 1.561 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 628.53 | 628.53 | 628.53 | 0.0 | 98.15 Neigh | 7.0331 | 7.0331 | 7.0331 | 0.0 | 1.10 Comm | 1.1287 | 1.1287 | 1.1287 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.0203 | 3.0203 | 3.0203 | 0.0 | 0.47 Other | | 0.6966 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8732 ave 8732 max 8732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540616 ave 540616 max 540616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540616 Ave neighs/atom = 270.308 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.422110210918, Press = 2.34347430439442 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 254.67689 -1931.7027 0 -1865.8964 -17.711184 89923.354 11000 255.55571 -1929.6755 0 -1863.6422 -14.85738 89993.768 Loop time of 632.755 on 1 procs for 1000 steps with 2000 atoms Performance: 0.137 ns/day, 175.765 hours/ns, 1.580 timesteps/s 22.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 621.03 | 621.03 | 621.03 | 0.0 | 98.15 Neigh | 6.9301 | 6.9301 | 6.9301 | 0.0 | 1.10 Comm | 1.4142 | 1.4142 | 1.4142 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.5233 | 2.5233 | 2.5233 | 0.0 | 0.40 Other | | 0.8598 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541757 ave 541757 max 541757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541757 Ave neighs/atom = 270.878 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.535925465858, Press = 2.45358797463531 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 255.55571 -1929.6755 0 -1863.6422 -14.85738 89993.768 12000 249.96677 -1933.2591 0 -1868.67 -246.34442 90281.345 Loop time of 641.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.135 ns/day, 178.333 hours/ns, 1.558 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 | 629.52 | 629.52 | 629.52 | 0.0 | 98.06 Neigh | 7.3964 | 7.3964 | 7.3964 | 0.0 | 1.15 Comm | 1.2665 | 1.2665 | 1.2665 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.8132 | 2.8132 | 2.8132 | 0.0 | 0.44 Other | | 0.9993 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539462 ave 539462 max 539462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539462 Ave neighs/atom = 269.731 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.701300872856, Press = 2.58024342179001 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 249.96677 -1933.2591 0 -1868.67 -246.34442 90281.345 13000 253.24014 -1932.6778 0 -1867.2428 -127.76536 90081.833 Loop time of 624.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.138 ns/day, 173.400 hours/ns, 1.602 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 613.53 | 613.53 | 613.53 | 0.0 | 98.28 Neigh | 7.4181 | 7.4181 | 7.4181 | 0.0 | 1.19 Comm | 0.82492 | 0.82492 | 0.82492 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.0785 | 2.0785 | 2.0785 | 0.0 | 0.33 Other | | 0.3906 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8714 ave 8714 max 8714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538256 ave 538256 max 538256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538256 Ave neighs/atom = 269.128 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.411203106889, Press = -0.670841047188305 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 253.24014 -1932.6778 0 -1867.2428 -127.76536 90081.833 14000 253.4692 -1930.4511 0 -1864.9569 21.339444 89892.451 Loop time of 611.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 169.762 hours/ns, 1.636 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 | 599.64 | 599.64 | 599.64 | 0.0 | 98.12 Neigh | 6.6687 | 6.6687 | 6.6687 | 0.0 | 1.09 Comm | 0.9586 | 0.9586 | 0.9586 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.8207 | 2.8207 | 2.8207 | 0.0 | 0.46 Other | | 1.05 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540431 ave 540431 max 540431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540431 Ave neighs/atom = 270.216 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.499713427409, Press = 0.255089889854994 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 253.4692 -1930.4511 0 -1864.9569 21.339444 89892.451 15000 256.08831 -1931.5581 0 -1865.3872 130.13406 89675.648 Loop time of 614.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 170.704 hours/ns, 1.627 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 603.78 | 603.78 | 603.78 | 0.0 | 98.25 Neigh | 6.6749 | 6.6749 | 6.6749 | 0.0 | 1.09 Comm | 1.0691 | 1.0691 | 1.0691 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.5966 | 2.5966 | 2.5966 | 0.0 | 0.42 Other | | 0.4154 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8722 ave 8722 max 8722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540809 ave 540809 max 540809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540809 Ave neighs/atom = 270.404 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.590839761625, Press = 0.308867854225275 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 256.08831 -1931.5581 0 -1865.3872 130.13406 89675.648 16000 252.32925 -1928.9589 0 -1863.7592 153.19988 89671.465 Loop time of 621.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.139 ns/day, 172.721 hours/ns, 1.608 timesteps/s 23.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 610.7 | 610.7 | 610.7 | 0.0 | 98.22 Neigh | 6.8035 | 6.8035 | 6.8035 | 0.0 | 1.09 Comm | 1.4077 | 1.4077 | 1.4077 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.4303 | 2.4303 | 2.4303 | 0.0 | 0.39 Other | | 0.4559 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543127 ave 543127 max 543127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543127 Ave neighs/atom = 271.563 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.513508978951, Press = 1.59626647858161 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 252.32925 -1928.9589 0 -1863.7592 153.19988 89671.465 17000 250.20266 -1931.1187 0 -1866.4685 -199.61558 90240.311 Loop time of 615.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.140 ns/day, 171.062 hours/ns, 1.624 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 604.01 | 604.01 | 604.01 | 0.0 | 98.08 Neigh | 7.4322 | 7.4322 | 7.4322 | 0.0 | 1.21 Comm | 0.75002 | 0.75002 | 0.75002 | 0.0 | 0.12 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.1596 | 3.1596 | 3.1596 | 0.0 | 0.51 Other | | 0.4726 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538903 ave 538903 max 538903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538903 Ave neighs/atom = 269.452 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.53104460291, Press = 1.3284804695978 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 250.20266 -1931.1187 0 -1866.4685 -199.61558 90240.311 18000 254.35248 -1930.0458 0 -1864.3234 -150.4509 90223.003 Loop time of 616.545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.140 ns/day, 171.263 hours/ns, 1.622 timesteps/s 23.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 604.32 | 604.32 | 604.32 | 0.0 | 98.02 Neigh | 7.4033 | 7.4033 | 7.4033 | 0.0 | 1.20 Comm | 1.4154 | 1.4154 | 1.4154 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.0382 | 3.0382 | 3.0382 | 0.0 | 0.49 Other | | 0.3668 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8727 ave 8727 max 8727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537162 ave 537162 max 537162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537162 Ave neighs/atom = 268.581 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.638812518962, Press = -0.0199749498603883 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 254.35248 -1930.0458 0 -1864.3234 -150.4509 90223.003 19000 252.41883 -1930.2567 0 -1865.034 1.958956 89901.212 Loop time of 612.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 170.017 hours/ns, 1.634 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.58 | 600.58 | 600.58 | 0.0 | 98.12 Neigh | 6.8566 | 6.8566 | 6.8566 | 0.0 | 1.12 Comm | 1.818 | 1.818 | 1.818 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.4154 | 2.4154 | 2.4154 | 0.0 | 0.39 Other | | 0.387 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540701 ave 540701 max 540701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540701 Ave neighs/atom = 270.351 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.753033031103, Press = 0.257768849862174 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 252.41883 -1930.2567 0 -1865.034 1.958956 89901.212 20000 248.10391 -1932.1993 0 -1868.0915 103.33185 89679.195 Loop time of 601.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.966 hours/ns, 1.664 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 | 589.92 | 589.92 | 589.92 | 0.0 | 98.14 Neigh | 7.1727 | 7.1727 | 7.1727 | 0.0 | 1.19 Comm | 1.6913 | 1.6913 | 1.6913 | 0.0 | 0.28 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.1817 | 2.1817 | 2.1817 | 0.0 | 0.36 Other | | 0.1149 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542303 ave 542303 max 542303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542303 Ave neighs/atom = 271.151 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.770522388749, Press = 0.242173533551081 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 248.10391 -1932.1993 0 -1868.0915 103.33185 89679.195 21000 252.7871 -1930.9877 0 -1865.6697 141.58243 89664.067 Loop time of 604.838 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 168.010 hours/ns, 1.653 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 | 593.48 | 593.48 | 593.48 | 0.0 | 98.12 Neigh | 7.0982 | 7.0982 | 7.0982 | 0.0 | 1.17 Comm | 1.3586 | 1.3586 | 1.3586 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.2443 | 2.2443 | 2.2443 | 0.0 | 0.37 Other | | 0.66 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542202 ave 542202 max 542202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542202 Ave neighs/atom = 271.101 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.738591081627, Press = 0.511379441125923 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 252.7871 -1930.9877 0 -1865.6697 141.58243 89664.067 22000 252.37505 -1932.0802 0 -1866.8687 152.01363 89596.671 Loop time of 591.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.146 ns/day, 164.321 hours/ns, 1.690 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 580.85 | 580.85 | 580.85 | 0.0 | 98.19 Neigh | 6.7278 | 6.7278 | 6.7278 | 0.0 | 1.14 Comm | 1.0407 | 1.0407 | 1.0407 | 0.0 | 0.18 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.5473 | 2.5473 | 2.5473 | 0.0 | 0.43 Other | | 0.387 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8735 ave 8735 max 8735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543738 ave 543738 max 543738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543738 Ave neighs/atom = 271.869 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.672928066091, Press = 2.1856360142081 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 252.37505 -1932.0802 0 -1866.8687 152.01363 89596.671 23000 257.07208 -1934.9273 0 -1868.5022 -195.70483 90169.735 Loop time of 611.031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 169.731 hours/ns, 1.637 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 599.8 | 599.8 | 599.8 | 0.0 | 98.16 Neigh | 7.2103 | 7.2103 | 7.2103 | 0.0 | 1.18 Comm | 0.91226 | 0.91226 | 0.91226 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6287 | 2.6287 | 2.6287 | 0.0 | 0.43 Other | | 0.4807 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8712 ave 8712 max 8712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540795 ave 540795 max 540795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540795 Ave neighs/atom = 270.397 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.682007301849, Press = 0.842065731629165 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 257.07208 -1934.9273 0 -1868.5022 -195.70483 90169.735 24000 256.21968 -1931.3754 0 -1865.1705 -76.565391 90040.783 Loop time of 585.377 on 1 procs for 1000 steps with 2000 atoms Performance: 0.148 ns/day, 162.605 hours/ns, 1.708 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 | 574.34 | 574.34 | 574.34 | 0.0 | 98.11 Neigh | 6.5569 | 6.5569 | 6.5569 | 0.0 | 1.12 Comm | 1.6366 | 1.6366 | 1.6366 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.3398 | 2.3398 | 2.3398 | 0.0 | 0.40 Other | | 0.5053 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8700 ave 8700 max 8700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539609 ave 539609 max 539609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539609 Ave neighs/atom = 269.805 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.639856486669, Press = 0.273159968385987 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 256.21968 -1931.3754 0 -1865.1705 -76.565391 90040.783 25000 248.87044 -1933.655 0 -1869.3491 106.21283 89612.555 Loop time of 615.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.140 ns/day, 170.996 hours/ns, 1.624 timesteps/s 22.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.65 | 593.65 | 593.65 | 0.0 | 96.44 Neigh | 6.9597 | 6.9597 | 6.9597 | 0.0 | 1.13 Comm | 1.4165 | 1.4165 | 1.4165 | 0.0 | 0.23 Output | 0.093833 | 0.093833 | 0.093833 | 0.0 | 0.02 Modify | 12.97 | 12.97 | 12.97 | 0.0 | 2.11 Other | | 0.4978 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8727 ave 8727 max 8727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542681 ave 542681 max 542681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542681 Ave neighs/atom = 271.341 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.657891831256, Press = 0.137692563182184 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 248.87044 -1933.655 0 -1869.3491 106.21283 89612.555 26000 255.98689 -1932.8072 0 -1866.6625 161.17988 89565.543 Loop time of 586.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.147 ns/day, 162.935 hours/ns, 1.705 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 | 570.35 | 570.35 | 570.35 | 0.0 | 97.23 Neigh | 6.367 | 6.367 | 6.367 | 0.0 | 1.09 Comm | 4.5717 | 4.5717 | 4.5717 | 0.0 | 0.78 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 4.3794 | 4.3794 | 4.3794 | 0.0 | 0.75 Other | | 0.9008 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8729 ave 8729 max 8729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 544156 ave 544156 max 544156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544156 Ave neighs/atom = 272.078 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.654512336328, Press = 0.944356694325264 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 255.98689 -1932.8072 0 -1866.6625 161.17988 89565.543 27000 253.79629 -1931.6474 0 -1866.0688 -205.0611 90253.135 Loop time of 569.048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.152 ns/day, 158.069 hours/ns, 1.757 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 | 557.17 | 557.17 | 557.17 | 0.0 | 97.91 Neigh | 7.1911 | 7.1911 | 7.1911 | 0.0 | 1.26 Comm | 1.3859 | 1.3859 | 1.3859 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.8438 | 2.8438 | 2.8438 | 0.0 | 0.50 Other | | 0.4561 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8728 ave 8728 max 8728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540083 ave 540083 max 540083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540083 Ave neighs/atom = 270.041 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.67046555963, Press = 1.40740136843012 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 253.79629 -1931.6474 0 -1866.0688 -205.0611 90253.135 28000 249.19477 -1929.7914 0 -1865.4017 -279.74278 90422.663 Loop time of 599.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 166.445 hours/ns, 1.669 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 | 586.56 | 586.56 | 586.56 | 0.0 | 97.89 Neigh | 7.5676 | 7.5676 | 7.5676 | 0.0 | 1.26 Comm | 1.9451 | 1.9451 | 1.9451 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.2633 | 2.2633 | 2.2633 | 0.0 | 0.38 Other | | 0.8636 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8699 ave 8699 max 8699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536827 ave 536827 max 536827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536827 Ave neighs/atom = 268.413 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.757843861779, Press = 0.0471189758813587 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 249.19477 -1929.7914 0 -1865.4017 -279.74278 90422.663 29000 251.57474 -1929.8997 0 -1864.895 26.545357 89893.071 Loop time of 571.314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 158.698 hours/ns, 1.750 timesteps/s 24.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 561.72 | 561.72 | 561.72 | 0.0 | 98.32 Neigh | 6.3677 | 6.3677 | 6.3677 | 0.0 | 1.11 Comm | 1.2515 | 1.2515 | 1.2515 | 0.0 | 0.22 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.7078 | 1.7078 | 1.7078 | 0.0 | 0.30 Other | | 0.2719 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538655 ave 538655 max 538655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538655 Ave neighs/atom = 269.327 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.724272539051, Press = -0.00263484666778142 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 251.57474 -1929.8997 0 -1864.895 26.545357 89893.071 30000 253.29085 -1933.4414 0 -1867.9933 213.80317 89472.353 Loop time of 546.16 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.711 hours/ns, 1.831 timesteps/s 25.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.43 | 532.43 | 532.43 | 0.0 | 97.49 Neigh | 5.7108 | 5.7108 | 5.7108 | 0.0 | 1.05 Comm | 1.0767 | 1.0767 | 1.0767 | 0.0 | 0.20 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 6.43 | 6.43 | 6.43 | 0.0 | 1.18 Other | | 0.5133 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 544351 ave 544351 max 544351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544351 Ave neighs/atom = 272.175 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.719125017086, Press = 0.527228947730424 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 253.29085 -1933.4414 0 -1867.9933 213.80317 89472.353 31000 253.30755 -1930.8597 0 -1865.4073 49.583529 89827.658 Loop time of 531.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 147.720 hours/ns, 1.880 timesteps/s 26.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.66 | 521.66 | 521.66 | 0.0 | 98.09 Neigh | 6.6329 | 6.6329 | 6.6329 | 0.0 | 1.25 Comm | 1.6619 | 1.6619 | 1.6619 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7277 | 1.7277 | 1.7277 | 0.0 | 0.32 Other | | 0.1133 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8724 ave 8724 max 8724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543511 ave 543511 max 543511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543511 Ave neighs/atom = 271.755 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.726464913861, Press = 0.921723263012536 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.30755 -1930.8597 0 -1865.4073 49.583529 89827.658 32000 253.61693 -1932.3724 0 -1866.8401 -145.59257 90132.151 Loop time of 538.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 149.618 hours/ns, 1.857 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.94 | 528.94 | 528.94 | 0.0 | 98.20 Neigh | 6.2515 | 6.2515 | 6.2515 | 0.0 | 1.16 Comm | 1.2475 | 1.2475 | 1.2475 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7508 | 1.7508 | 1.7508 | 0.0 | 0.33 Other | | 0.4358 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539466 ave 539466 max 539466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539466 Ave neighs/atom = 269.733 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.731818864505, Press = 0.365385545905148 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 253.61693 -1932.3724 0 -1866.8401 -145.59257 90132.151 33000 253.53167 -1930.0045 0 -1864.4942 -37.433128 90013.527 Loop time of 522.298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.083 hours/ns, 1.915 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.91 | 512.91 | 512.91 | 0.0 | 98.20 Neigh | 5.4704 | 5.4704 | 5.4704 | 0.0 | 1.05 Comm | 1.2927 | 1.2927 | 1.2927 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.33 | 2.33 | 2.33 | 0.0 | 0.45 Other | | 0.293 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537741 ave 537741 max 537741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537741 Ave neighs/atom = 268.87 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.725772409999, Press = -0.284755139670697 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 253.53167 -1930.0045 0 -1864.4942 -37.433128 90013.527 34000 255.00571 -1932.3651 0 -1866.4739 352.20296 89273.534 Loop time of 528.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 146.792 hours/ns, 1.892 timesteps/s 26.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.34 | 518.34 | 518.34 | 0.0 | 98.09 Neigh | 6.345 | 6.345 | 6.345 | 0.0 | 1.20 Comm | 1.3582 | 1.3582 | 1.3582 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3195 | 2.3195 | 2.3195 | 0.0 | 0.44 Other | | 0.08893 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8727 ave 8727 max 8727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 544028 ave 544028 max 544028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544028 Ave neighs/atom = 272.014 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.72935939863, Press = 0.239776512629654 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 255.00571 -1932.3651 0 -1866.4739 352.20296 89273.534 35000 249.48034 -1931.3059 0 -1866.8424 52.480638 89793.211 Loop time of 526.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.388 hours/ns, 1.898 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 | 517.12 | 517.12 | 517.12 | 0.0 | 98.13 Neigh | 6.412 | 6.412 | 6.412 | 0.0 | 1.22 Comm | 1.0434 | 1.0434 | 1.0434 | 0.0 | 0.20 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.962 | 1.962 | 1.962 | 0.0 | 0.37 Other | | 0.4628 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8733 ave 8733 max 8733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543052 ave 543052 max 543052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543052 Ave neighs/atom = 271.526 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.774323632502, Press = 0.748096315458344 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 249.48034 -1931.3059 0 -1866.8424 52.480638 89793.211 36000 252.99189 -1931.7738 0 -1866.4029 -77.419159 90005.712 Loop time of 533.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.118 hours/ns, 1.875 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.08 | 523.08 | 523.08 | 0.0 | 98.10 Neigh | 6.5337 | 6.5337 | 6.5337 | 0.0 | 1.23 Comm | 0.98284 | 0.98284 | 0.98284 | 0.0 | 0.18 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.2628 | 2.2628 | 2.2628 | 0.0 | 0.42 Other | | 0.3669 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540087 ave 540087 max 540087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540087 Ave neighs/atom = 270.043 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.776715910114, Press = 0.263760511085938 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 252.99189 -1931.7738 0 -1866.4029 -77.419159 90005.712 37000 249.65426 -1934.45 0 -1869.9415 12.536327 89780.12 Loop time of 523.915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.532 hours/ns, 1.909 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.2 | 513.2 | 513.2 | 0.0 | 97.96 Neigh | 6.2886 | 6.2886 | 6.2886 | 0.0 | 1.20 Comm | 2.3457 | 2.3457 | 2.3457 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.8761 | 1.8761 | 1.8761 | 0.0 | 0.36 Other | | 0.2032 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8728 ave 8728 max 8728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542494 ave 542494 max 542494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542494 Ave neighs/atom = 271.247 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.750195015213, Press = 0.160850638646164 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 249.65426 -1934.45 0 -1869.9415 12.536327 89780.12 38000 256.42505 -1932.0779 0 -1865.82 123.94895 89671.937 Loop time of 503.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.876 hours/ns, 1.986 timesteps/s 28.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.96 | 493.96 | 493.96 | 0.0 | 98.10 Neigh | 5.6073 | 5.6073 | 5.6073 | 0.0 | 1.11 Comm | 1.1069 | 1.1069 | 1.1069 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1962 | 2.1962 | 2.1962 | 0.0 | 0.44 Other | | 0.6808 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8719 ave 8719 max 8719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542721 ave 542721 max 542721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542721 Ave neighs/atom = 271.361 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.734301002716, Press = 0.53651470064528 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 256.42505 -1932.0779 0 -1865.82 123.94895 89671.937 39000 251.22212 -1929.6079 0 -1864.6944 -285.28785 90448.532 Loop time of 488.282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.634 hours/ns, 2.048 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.91 | 478.91 | 478.91 | 0.0 | 98.08 Neigh | 5.7266 | 5.7266 | 5.7266 | 0.0 | 1.17 Comm | 1.1772 | 1.1772 | 1.1772 | 0.0 | 0.24 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0186 | 2.0186 | 2.0186 | 0.0 | 0.41 Other | | 0.4479 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8714 ave 8714 max 8714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537675 ave 537675 max 537675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537675 Ave neighs/atom = 268.837 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.759802989886, Press = 0.906689329005557 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 251.22212 -1929.6079 0 -1864.6944 -285.28785 90448.532 40000 249.30445 -1933.4845 0 -1869.0665 -135.88525 90060.376 Loop time of 501.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.390 hours/ns, 1.993 timesteps/s 28.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.82 | 491.82 | 491.82 | 0.0 | 98.01 Neigh | 5.9155 | 5.9155 | 5.9155 | 0.0 | 1.18 Comm | 1.184 | 1.184 | 1.184 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.9255 | 1.9255 | 1.9255 | 0.0 | 0.38 Other | | 0.9612 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540780 ave 540780 max 540780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540780 Ave neighs/atom = 270.39 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.728063944726, Press = 0.169967133404253 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 249.30445 -1933.4845 0 -1869.0665 -135.88525 90060.376 41000 258.00857 -1931.7018 0 -1865.0347 -54.30191 90011.314 Loop time of 452.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.615 hours/ns, 2.211 timesteps/s 31.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.46 | 444.46 | 444.46 | 0.0 | 98.29 Neigh | 5.2363 | 5.2363 | 5.2363 | 0.0 | 1.16 Comm | 0.81996 | 0.81996 | 0.81996 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.2372 | 1.2372 | 1.2372 | 0.0 | 0.27 Other | | 0.46 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539146 ave 539146 max 539146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539146 Ave neighs/atom = 269.573 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.737554370036, Press = 0.0614815456388529 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 258.00857 -1931.7018 0 -1865.0347 -54.30191 90011.314 42000 251.88245 -1931.0605 0 -1865.9764 166.43193 89603.517 Loop time of 436.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 121.374 hours/ns, 2.289 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.02 | 429.02 | 429.02 | 0.0 | 98.19 Neigh | 5.1556 | 5.1556 | 5.1556 | 0.0 | 1.18 Comm | 0.92561 | 0.92561 | 0.92561 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.5297 | 1.5297 | 1.5297 | 0.0 | 0.35 Other | | 0.3129 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8719 ave 8719 max 8719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542174 ave 542174 max 542174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542174 Ave neighs/atom = 271.087 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.736259865659, Press = 0.117398380868538 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 251.88245 -1931.0605 0 -1865.9764 166.43193 89603.517 43000 248.30348 -1930.5578 0 -1866.3984 66.702358 89768.487 Loop time of 426.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.202 ns/day, 118.571 hours/ns, 2.343 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.68 | 418.68 | 418.68 | 0.0 | 98.08 Neigh | 4.5064 | 4.5064 | 4.5064 | 0.0 | 1.06 Comm | 0.6901 | 0.6901 | 0.6901 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6746 | 2.6746 | 2.6746 | 0.0 | 0.63 Other | | 0.3093 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543934 ave 543934 max 543934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543934 Ave neighs/atom = 271.967 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.763377180897, Press = 0.610086141485139 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 248.30348 -1930.5578 0 -1866.3984 66.702358 89768.487 44000 253.896 -1931.011 0 -1865.4066 -233.8635 90325.897 Loop time of 429.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.201 ns/day, 119.353 hours/ns, 2.327 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.65 | 421.65 | 421.65 | 0.0 | 98.13 Neigh | 5.0562 | 5.0562 | 5.0562 | 0.0 | 1.18 Comm | 0.841 | 0.841 | 0.841 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.9486 | 1.9486 | 1.9486 | 0.0 | 0.45 Other | | 0.1786 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8697 ave 8697 max 8697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538015 ave 538015 max 538015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538015 Ave neighs/atom = 269.007 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.767465990385, Press = 0.506689528346396 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 253.896 -1931.011 0 -1865.4066 -233.8635 90325.897 45000 255.09454 -1932.4881 0 -1866.574 -289.10023 90407.604 Loop time of 423.836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.732 hours/ns, 2.359 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 416.01 | 416.01 | 416.01 | 0.0 | 98.15 Neigh | 5.1168 | 5.1168 | 5.1168 | 0.0 | 1.21 Comm | 0.87761 | 0.87761 | 0.87761 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3299 | 1.3299 | 1.3299 | 0.0 | 0.31 Other | | 0.5005 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536823 ave 536823 max 536823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536823 Ave neighs/atom = 268.411 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.778288913477, Press = -0.00449622342669547 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 255.09454 -1932.4881 0 -1866.574 -289.10023 90407.604 46000 254.29221 -1931.8806 0 -1866.1737 60.261805 89789.336 Loop time of 421.268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.205 ns/day, 117.019 hours/ns, 2.374 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.19 | 413.19 | 413.19 | 0.0 | 98.08 Neigh | 4.7398 | 4.7398 | 4.7398 | 0.0 | 1.13 Comm | 0.59191 | 0.59191 | 0.59191 | 0.0 | 0.14 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.2551 | 2.2551 | 2.2551 | 0.0 | 0.54 Other | | 0.4892 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8702 ave 8702 max 8702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539831 ave 539831 max 539831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539831 Ave neighs/atom = 269.916 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.803137138707, Press = -0.0890362541261453 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 254.29221 -1931.8806 0 -1866.1737 60.261805 89789.336 47000 257.47239 -1931.429 0 -1864.9004 101.84997 89741.093 Loop time of 424.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.837 hours/ns, 2.357 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.93 | 415.93 | 415.93 | 0.0 | 98.05 Neigh | 4.6518 | 4.6518 | 4.6518 | 0.0 | 1.10 Comm | 1.2539 | 1.2539 | 1.2539 | 0.0 | 0.30 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 1.8183 | 1.8183 | 1.8183 | 0.0 | 0.43 Other | | 0.558 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541935 ave 541935 max 541935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541935 Ave neighs/atom = 270.967 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.821410287065, Press = 0.332954439126485 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 257.47239 -1931.429 0 -1864.9004 101.84997 89741.093 48000 247.29363 -1929.5546 0 -1865.6561 -68.008208 90030.283 Loop time of 424.491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.914 hours/ns, 2.356 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 416.65 | 416.65 | 416.65 | 0.0 | 98.15 Neigh | 5.0425 | 5.0425 | 5.0425 | 0.0 | 1.19 Comm | 0.86894 | 0.86894 | 0.86894 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.533 | 1.533 | 1.533 | 0.0 | 0.36 Other | | 0.3986 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541496 ave 541496 max 541496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541496 Ave neighs/atom = 270.748 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.846027172921, Press = 0.422464310084629 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 247.29363 -1929.5546 0 -1865.6561 -68.008208 90030.283 49000 249.25954 -1931.9059 0 -1867.4995 -150.75347 90129.672 Loop time of 416.259 on 1 procs for 1000 steps with 2000 atoms Performance: 0.208 ns/day, 115.628 hours/ns, 2.402 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.76 | 408.76 | 408.76 | 0.0 | 98.20 Neigh | 4.6352 | 4.6352 | 4.6352 | 0.0 | 1.11 Comm | 1.1171 | 1.1171 | 1.1171 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2932 | 1.2932 | 1.2932 | 0.0 | 0.31 Other | | 0.4488 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8734 ave 8734 max 8734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538835 ave 538835 max 538835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538835 Ave neighs/atom = 269.418 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.851264427445, Press = 0.085118807840438 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 249.25954 -1931.9059 0 -1867.4995 -150.75347 90129.672 50000 260.79393 -1931.4022 0 -1864.0154 62.365393 89836.317 Loop time of 419.139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.206 ns/day, 116.427 hours/ns, 2.386 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.87 | 410.87 | 410.87 | 0.0 | 98.03 Neigh | 5.2519 | 5.2519 | 5.2519 | 0.0 | 1.25 Comm | 0.92276 | 0.92276 | 0.92276 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7994 | 1.7994 | 1.7994 | 0.0 | 0.43 Other | | 0.2926 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8710 ave 8710 max 8710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540470 ave 540470 max 540470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540470 Ave neighs/atom = 270.235 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.874557989138, Press = -0.149826236567126 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 260.79393 -1931.4022 0 -1864.0154 62.365393 89836.317 51000 256.32812 -1930.7228 0 -1864.4899 212.2476 89553.145 Loop time of 409.261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.684 hours/ns, 2.443 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401 | 401 | 401 | 0.0 | 97.98 Neigh | 5.1635 | 5.1635 | 5.1635 | 0.0 | 1.26 Comm | 0.91599 | 0.91599 | 0.91599 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7344 | 1.7344 | 1.7344 | 0.0 | 0.42 Other | | 0.4478 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8728 ave 8728 max 8728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 544693 ave 544693 max 544693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544693 Ave neighs/atom = 272.346 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.89162009386, Press = 0.334527879931472 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 256.32812 -1930.7228 0 -1864.4899 212.2476 89553.145 52000 244.57535 -1933.6209 0 -1870.4248 104.84231 89600.308 Loop time of 406.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.212 ns/day, 113.053 hours/ns, 2.457 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 400.08 | 400.08 | 400.08 | 0.0 | 98.30 Neigh | 3.9901 | 3.9901 | 3.9901 | 0.0 | 0.98 Comm | 0.85779 | 0.85779 | 0.85779 | 0.0 | 0.21 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.6025 | 1.6025 | 1.6025 | 0.0 | 0.39 Other | | 0.464 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8720 ave 8720 max 8720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 546027 ave 546027 max 546027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546027 Ave neighs/atom = 273.014 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.866543328357, Press = 0.805159633483287 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 244.57535 -1933.6209 0 -1870.4248 104.84231 89600.308 53000 247.99938 -1929.8169 0 -1865.736 -193.01465 90258.874 Loop time of 399.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.088 hours/ns, 2.501 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.91 | 392.91 | 392.91 | 0.0 | 98.25 Neigh | 4.6018 | 4.6018 | 4.6018 | 0.0 | 1.15 Comm | 0.64412 | 0.64412 | 0.64412 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 1.3994 | 1.3994 | 1.3994 | 0.0 | 0.35 Other | | 0.366 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8727 ave 8727 max 8727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539697 ave 539697 max 539697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539697 Ave neighs/atom = 269.849 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.863687217817, Press = 0.42684377917847 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 247.99938 -1929.8169 0 -1865.736 -193.01465 90258.874 54000 246.90995 -1932.3755 0 -1868.5762 -103.20639 90025.05 Loop time of 389.442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.222 ns/day, 108.178 hours/ns, 2.568 timesteps/s 36.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 381.98 | 381.98 | 381.98 | 0.0 | 98.08 Neigh | 4.061 | 4.061 | 4.061 | 0.0 | 1.04 Comm | 1.2811 | 1.2811 | 1.2811 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.8599 | 1.8599 | 1.8599 | 0.0 | 0.48 Other | | 0.2604 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8733 ave 8733 max 8733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540412 ave 540412 max 540412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540412 Ave neighs/atom = 270.206 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.86088181384, Press = 0.199508453164593 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 246.90995 -1932.3755 0 -1868.5762 -103.20639 90025.05 55000 254.71791 -1929.2822 0 -1863.4654 -23.286439 90006.107 Loop time of 369.656 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.682 hours/ns, 2.705 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.78 | 362.78 | 362.78 | 0.0 | 98.14 Neigh | 4.4873 | 4.4873 | 4.4873 | 0.0 | 1.21 Comm | 0.6209 | 0.6209 | 0.6209 | 0.0 | 0.17 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.3678 | 1.3678 | 1.3678 | 0.0 | 0.37 Other | | 0.4032 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8727 ave 8727 max 8727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539526 ave 539526 max 539526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539526 Ave neighs/atom = 269.763 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.874370650481, Press = 0.0711805865113287 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 254.71791 -1929.2822 0 -1863.4654 -23.286439 90006.107 56000 258.58079 -1933.266 0 -1866.451 99.434184 89696.33 Loop time of 353.746 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.263 hours/ns, 2.827 timesteps/s 40.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.17 | 347.17 | 347.17 | 0.0 | 98.14 Neigh | 4.1146 | 4.1146 | 4.1146 | 0.0 | 1.16 Comm | 0.96753 | 0.96753 | 0.96753 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.3594 | 1.3594 | 1.3594 | 0.0 | 0.38 Other | | 0.138 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542086 ave 542086 max 542086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542086 Ave neighs/atom = 271.043 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.872907993352, Press = 0.261464074466549 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 258.58079 -1933.266 0 -1866.451 99.434184 89696.33 57000 254.10223 -1930.2675 0 -1864.6098 -70.767029 90082.029 Loop time of 332.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.393 hours/ns, 3.006 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.91 | 326.91 | 326.91 | 0.0 | 98.29 Neigh | 3.2746 | 3.2746 | 3.2746 | 0.0 | 0.98 Comm | 0.96595 | 0.96595 | 0.96595 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.1996 | 1.1996 | 1.1996 | 0.0 | 0.36 Other | | 0.26 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541864 ave 541864 max 541864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541864 Ave neighs/atom = 270.932 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.894598875165, Press = 0.381412459628388 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 254.10223 -1930.2675 0 -1864.6098 -70.767029 90082.029 58000 246.03374 -1931.6051 0 -1868.0322 -242.40664 90294.027 Loop time of 329.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.262 ns/day, 91.441 hours/ns, 3.038 timesteps/s 42.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.11 | 323.11 | 323.11 | 0.0 | 98.16 Neigh | 3.6835 | 3.6835 | 3.6835 | 0.0 | 1.12 Comm | 0.77181 | 0.77181 | 0.77181 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.1239 | 1.1239 | 1.1239 | 0.0 | 0.34 Other | | 0.4939 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538342 ave 538342 max 538342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538342 Ave neighs/atom = 269.171 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.90905789902, Press = 0.181996862355342 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 246.03374 -1931.6051 0 -1868.0322 -242.40664 90294.027 59000 254.21391 -1929.8113 0 -1864.1247 -49.602299 90022.889 Loop time of 306.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.142 hours/ns, 3.263 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.14 | 300.14 | 300.14 | 0.0 | 97.92 Neigh | 3.4239 | 3.4239 | 3.4239 | 0.0 | 1.12 Comm | 0.78368 | 0.78368 | 0.78368 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2034 | 1.2034 | 1.2034 | 0.0 | 0.39 Other | | 0.9603 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8712 ave 8712 max 8712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537924 ave 537924 max 537924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537924 Ave neighs/atom = 268.962 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.886634483322, Press = -0.0956082211502031 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 254.21391 -1929.8113 0 -1864.1247 -49.602299 90022.889 60000 252.16907 -1932.6935 0 -1867.5353 148.15373 89593.164 Loop time of 340.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.513 hours/ns, 2.939 timesteps/s 41.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.49 | 334.49 | 334.49 | 0.0 | 98.31 Neigh | 3.5448 | 3.5448 | 3.5448 | 0.0 | 1.04 Comm | 0.8904 | 0.8904 | 0.8904 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.0837 | 1.0837 | 1.0837 | 0.0 | 0.32 Other | | 0.2397 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8699 ave 8699 max 8699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542223 ave 542223 max 542223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542223 Ave neighs/atom = 271.111 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.893862669109, Press = 0.199933757060361 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 252.16907 -1932.6935 0 -1867.5353 148.15373 89593.164 61000 251.32669 -1930.0282 0 -1865.0877 -35.219893 89991.567 Loop time of 390.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.604 hours/ns, 2.558 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.23 | 384.23 | 384.23 | 0.0 | 98.27 Neigh | 4.3919 | 4.3919 | 4.3919 | 0.0 | 1.12 Comm | 0.82279 | 0.82279 | 0.82279 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.2467 | 1.2467 | 1.2467 | 0.0 | 0.32 Other | | 0.2877 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540443 ave 540443 max 540443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540443 Ave neighs/atom = 270.221 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.880208717735, Press = 0.275631373680141 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 251.32669 -1930.0282 0 -1865.0877 -35.219893 89991.567 62000 254.89205 -1932.396 0 -1866.5341 2.3665226 89853.392 Loop time of 409.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.760 hours/ns, 2.442 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.2 | 402.2 | 402.2 | 0.0 | 98.21 Neigh | 4.508 | 4.508 | 4.508 | 0.0 | 1.10 Comm | 1.0038 | 1.0038 | 1.0038 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2499 | 1.2499 | 1.2499 | 0.0 | 0.31 Other | | 0.569 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8733 ave 8733 max 8733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541934 ave 541934 max 541934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541934 Ave neighs/atom = 270.967 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.873776663231, Press = 0.257301543571442 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 254.89205 -1932.396 0 -1866.5341 2.3665226 89853.392 63000 259.07452 -1931.1589 0 -1864.2163 -18.26264 89964.331 Loop time of 394.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.603 hours/ns, 2.534 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.07 | 388.07 | 388.07 | 0.0 | 98.35 Neigh | 4.202 | 4.202 | 4.202 | 0.0 | 1.06 Comm | 1.0112 | 1.0112 | 1.0112 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 1.0089 | 1.0089 | 1.0089 | 0.0 | 0.26 Other | | 0.2823 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541132 ave 541132 max 541132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541132 Ave neighs/atom = 270.566 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.91217696801, Press = 0.148109226982407 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 259.07452 -1931.1589 0 -1864.2163 -18.26264 89964.331 64000 242.3429 -1932.4078 0 -1869.7885 -38.909674 89878.872 Loop time of 411.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.210 ns/day, 114.253 hours/ns, 2.431 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.03 | 404.03 | 404.03 | 0.0 | 98.23 Neigh | 4.4886 | 4.4886 | 4.4886 | 0.0 | 1.09 Comm | 0.86108 | 0.86108 | 0.86108 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3334 | 1.3334 | 1.3334 | 0.0 | 0.32 Other | | 0.5974 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8691 ave 8691 max 8691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539514 ave 539514 max 539514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539514 Ave neighs/atom = 269.757 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.90840772684, Press = 0.0294868197588501 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 242.3429 -1932.4078 0 -1869.7885 -38.909674 89878.872 65000 253.10365 -1930.597 0 -1865.1972 203.26836 89556.265 Loop time of 475.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.182 ns/day, 132.126 hours/ns, 2.102 timesteps/s 29.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.88 | 466.88 | 466.88 | 0.0 | 98.16 Neigh | 5.33 | 5.33 | 5.33 | 0.0 | 1.12 Comm | 1.3055 | 1.3055 | 1.3055 | 0.0 | 0.27 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.7725 | 1.7725 | 1.7725 | 0.0 | 0.37 Other | | 0.3649 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542004 ave 542004 max 542004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542004 Ave neighs/atom = 271.002 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.894487282206, Press = 0.176732182067826 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 253.10365 -1930.597 0 -1865.1972 203.26836 89556.265 66000 253.90101 -1931.2248 0 -1865.6191 93.404884 89744.401 Loop time of 474.509 on 1 procs for 1000 steps with 2000 atoms Performance: 0.182 ns/day, 131.808 hours/ns, 2.107 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.2 | 465.2 | 465.2 | 0.0 | 98.04 Neigh | 5.9516 | 5.9516 | 5.9516 | 0.0 | 1.25 Comm | 1.0327 | 1.0327 | 1.0327 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 1.711 | 1.711 | 1.711 | 0.0 | 0.36 Other | | 0.6093 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543726 ave 543726 max 543726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543726 Ave neighs/atom = 271.863 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.895418510144, Press = 0.437181452084592 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 253.90101 -1931.2248 0 -1865.6191 93.404884 89744.401 67000 255.97373 -1932.1821 0 -1866.0408 -221.48979 90283.734 Loop time of 534.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.402 hours/ns, 1.872 timesteps/s 26.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.85 | 523.85 | 523.85 | 0.0 | 98.05 Neigh | 6.3186 | 6.3186 | 6.3186 | 0.0 | 1.18 Comm | 1.2554 | 1.2554 | 1.2554 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.1962 | 2.1962 | 2.1962 | 0.0 | 0.41 Other | | 0.6299 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8701 ave 8701 max 8701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537231 ave 537231 max 537231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537231 Ave neighs/atom = 268.615 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.875775999568, Press = 0.418601512817563 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 255.97373 -1932.1821 0 -1866.0408 -221.48979 90283.734 68000 250.52406 -1932.3333 0 -1867.6002 -111.21726 90055.725 Loop time of 537.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 149.431 hours/ns, 1.859 timesteps/s 26.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.21 | 528.21 | 528.21 | 0.0 | 98.19 Neigh | 6.8096 | 6.8096 | 6.8096 | 0.0 | 1.27 Comm | 0.98827 | 0.98827 | 0.98827 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6606 | 1.6606 | 1.6606 | 0.0 | 0.31 Other | | 0.2806 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8719 ave 8719 max 8719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539754 ave 539754 max 539754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539754 Ave neighs/atom = 269.877 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.884268780602, Press = 0.036567436015736 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 250.52406 -1932.3333 0 -1867.6002 -111.21726 90055.725 69000 249.22007 -1933.379 0 -1868.9828 45.393444 89723.303 Loop time of 529.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.053 hours/ns, 1.889 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 | 520.11 | 520.11 | 520.11 | 0.0 | 98.25 Neigh | 5.9045 | 5.9045 | 5.9045 | 0.0 | 1.12 Comm | 1.0177 | 1.0177 | 1.0177 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.7545 | 1.7545 | 1.7545 | 0.0 | 0.33 Other | | 0.6023 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541721 ave 541721 max 541721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541721 Ave neighs/atom = 270.861 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.843873802336, Press = 0.0696484775795255 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 249.22007 -1933.379 0 -1868.9828 45.393444 89723.303 70000 255.36285 -1931.192 0 -1865.2085 144.63204 89625.486 Loop time of 546.695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.860 hours/ns, 1.829 timesteps/s 25.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 536.24 | 536.24 | 536.24 | 0.0 | 98.09 Neigh | 6.5759 | 6.5759 | 6.5759 | 0.0 | 1.20 Comm | 1.3696 | 1.3696 | 1.3696 | 0.0 | 0.25 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.1485 | 2.1485 | 2.1485 | 0.0 | 0.39 Other | | 0.3568 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543051 ave 543051 max 543051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543051 Ave neighs/atom = 271.526 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.8518142216, Press = 0.22679492447182 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 255.36285 -1931.192 0 -1865.2085 144.63204 89625.486 71000 250.00863 -1932.7754 0 -1868.1754 -29.214009 89872.879 Loop time of 542.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 150.821 hours/ns, 1.842 timesteps/s 25.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.35 | 533.35 | 533.35 | 0.0 | 98.23 Neigh | 5.9104 | 5.9104 | 5.9104 | 0.0 | 1.09 Comm | 1.2293 | 1.2293 | 1.2293 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.7087 | 1.7087 | 1.7087 | 0.0 | 0.31 Other | | 0.7611 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8733 ave 8733 max 8733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543899 ave 543899 max 543899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543899 Ave neighs/atom = 271.95 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.845307260734, Press = 0.401130500028371 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 250.00863 -1932.7754 0 -1868.1754 -29.214009 89872.879 72000 240.02944 -1931.2175 0 -1869.1961 -284.21118 90349.655 Loop time of 546.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.759 hours/ns, 1.830 timesteps/s 25.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.25 | 535.25 | 535.25 | 0.0 | 97.97 Neigh | 6.7098 | 6.7098 | 6.7098 | 0.0 | 1.23 Comm | 1.4555 | 1.4555 | 1.4555 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.301 | 2.301 | 2.301 | 0.0 | 0.42 Other | | 0.6119 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8710 ave 8710 max 8710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537997 ave 537997 max 537997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537997 Ave neighs/atom = 268.998 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.889229498191, Press = 0.217610666557629 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 240.02944 -1931.2175 0 -1869.1961 -284.21118 90349.655 73000 252.23709 -1930.9819 0 -1865.8061 -115.50374 90114.479 Loop time of 525.782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.051 hours/ns, 1.902 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 | 515.58 | 515.58 | 515.58 | 0.0 | 98.06 Neigh | 6.6187 | 6.6187 | 6.6187 | 0.0 | 1.26 Comm | 1.3837 | 1.3837 | 1.3837 | 0.0 | 0.26 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.7106 | 1.7106 | 1.7106 | 0.0 | 0.33 Other | | 0.4922 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538206 ave 538206 max 538206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538206 Ave neighs/atom = 269.103 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.878009526653, Press = -0.0262263058935305 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 252.23709 -1930.9819 0 -1865.8061 -115.50374 90114.479 74000 249.2661 -1933.2758 0 -1868.8677 86.396945 89653.842 Loop time of 524.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.693 hours/ns, 1.907 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.18 | 515.18 | 515.18 | 0.0 | 98.22 Neigh | 5.7988 | 5.7988 | 5.7988 | 0.0 | 1.11 Comm | 1.2066 | 1.2066 | 1.2066 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.6833 | 1.6833 | 1.6833 | 0.0 | 0.32 Other | | 0.6249 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542967 ave 542967 max 542967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542967 Ave neighs/atom = 271.483 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.860306327518, Press = 0.139045523419915 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 249.2661 -1933.2758 0 -1868.8677 86.396945 89653.842 75000 264.89892 -1930.5082 0 -1862.0607 39.567968 89920.059 Loop time of 529.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.078 hours/ns, 1.889 timesteps/s 26.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 520.08 | 520.08 | 520.08 | 0.0 | 98.23 Neigh | 6.1794 | 6.1794 | 6.1794 | 0.0 | 1.17 Comm | 0.84867 | 0.84867 | 0.84867 | 0.0 | 0.16 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.0967 | 2.0967 | 2.0967 | 0.0 | 0.40 Other | | 0.2733 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8720 ave 8720 max 8720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541022 ave 541022 max 541022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541022 Ave neighs/atom = 270.511 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.867746344901, Press = 0.202349161294902 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 264.89892 -1930.5082 0 -1862.0607 39.567968 89920.059 76000 248.94156 -1931.9302 0 -1867.606 -83.593044 90005.961 Loop time of 526.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.281 hours/ns, 1.899 timesteps/s 26.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517.89 | 517.89 | 517.89 | 0.0 | 98.34 Neigh | 5.4628 | 5.4628 | 5.4628 | 0.0 | 1.04 Comm | 1.149 | 1.149 | 1.149 | 0.0 | 0.22 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.7271 | 1.7271 | 1.7271 | 0.0 | 0.33 Other | | 0.3812 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8707 ave 8707 max 8707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539986 ave 539986 max 539986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539986 Ave neighs/atom = 269.993 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.882426833971, Press = 0.0608074941596123 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 248.94156 -1931.9302 0 -1867.606 -83.593044 90005.961 77000 252.80621 -1931.3306 0 -1866.0078 65.326449 89785.693 Loop time of 538.134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 149.482 hours/ns, 1.858 timesteps/s 26.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.22 | 528.22 | 528.22 | 0.0 | 98.16 Neigh | 5.9205 | 5.9205 | 5.9205 | 0.0 | 1.10 Comm | 1.2384 | 1.2384 | 1.2384 | 0.0 | 0.23 Output | 0.089793 | 0.089793 | 0.089793 | 0.0 | 0.02 Modify | 2.0308 | 2.0308 | 2.0308 | 0.0 | 0.38 Other | | 0.6331 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538696 ave 538696 max 538696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538696 Ave neighs/atom = 269.348 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.87600811395, Press = -0.152505569398279 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 252.80621 -1931.3306 0 -1866.0078 65.326449 89785.693 78000 260.55705 -1931.5407 0 -1864.2151 277.81492 89444.954 Loop time of 537.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 149.316 hours/ns, 1.860 timesteps/s 26.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.64 | 527.64 | 527.64 | 0.0 | 98.16 Neigh | 6.5783 | 6.5783 | 6.5783 | 0.0 | 1.22 Comm | 0.8193 | 0.8193 | 0.8193 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.0312 | 2.0312 | 2.0312 | 0.0 | 0.38 Other | | 0.4753 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8727 ave 8727 max 8727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 544615 ave 544615 max 544615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544615 Ave neighs/atom = 272.308 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.892041091139, Press = 0.238196784978328 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 260.55705 -1931.5407 0 -1864.2151 277.81492 89444.954 79000 252.23319 -1930.7824 0 -1865.6076 19.222914 89863.315 Loop time of 522.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.089 hours/ns, 1.915 timesteps/s 27.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.09 | 512.09 | 512.09 | 0.0 | 98.04 Neigh | 6.1904 | 6.1904 | 6.1904 | 0.0 | 1.19 Comm | 1.0321 | 1.0321 | 1.0321 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.8311 | 2.8311 | 2.8311 | 0.0 | 0.54 Other | | 0.1788 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543315 ave 543315 max 543315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543315 Ave neighs/atom = 271.658 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.876759318484, Press = 0.389401416048471 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 252.23319 -1930.7824 0 -1865.6076 19.222914 89863.315 80000 253.08159 -1932.8581 0 -1867.4641 -62.356491 89971.328 Loop time of 540.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 150.059 hours/ns, 1.851 timesteps/s 26.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 531.25 | 531.25 | 531.25 | 0.0 | 98.34 Neigh | 5.8489 | 5.8489 | 5.8489 | 0.0 | 1.08 Comm | 1.2636 | 1.2636 | 1.2636 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.402 | 1.402 | 1.402 | 0.0 | 0.26 Other | | 0.447 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8727 ave 8727 max 8727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540929 ave 540929 max 540929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540929 Ave neighs/atom = 270.464 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.865528142897, Press = 0.187968224603237 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 253.08159 -1932.8581 0 -1867.4641 -62.356491 89971.328 81000 253.8567 -1932.1295 0 -1866.5352 -25.037982 89919.911 Loop time of 544.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 151.224 hours/ns, 1.837 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 534.03 | 534.03 | 534.03 | 0.0 | 98.09 Neigh | 6.6387 | 6.6387 | 6.6387 | 0.0 | 1.22 Comm | 1.1878 | 1.1878 | 1.1878 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.0758 | 2.0758 | 2.0758 | 0.0 | 0.38 Other | | 0.4765 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540658 ave 540658 max 540658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540658 Ave neighs/atom = 270.329 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.865664819638, Press = 0.0127179921788342 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 253.8567 -1932.1295 0 -1866.5352 -25.037982 89919.911 82000 248.98619 -1932.1362 0 -1867.8004 130.04255 89626.332 Loop time of 538.214 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 149.504 hours/ns, 1.858 timesteps/s 26.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.94 | 526.94 | 526.94 | 0.0 | 97.90 Neigh | 6.6069 | 6.6069 | 6.6069 | 0.0 | 1.23 Comm | 1.5094 | 1.5094 | 1.5094 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.4311 | 2.4311 | 2.4311 | 0.0 | 0.45 Other | | 0.7291 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8724 ave 8724 max 8724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542770 ave 542770 max 542770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542770 Ave neighs/atom = 271.385 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.844782570754, Press = 0.0915887899422079 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 248.98619 -1932.1362 0 -1867.8004 130.04255 89626.332 83000 258.41165 -1932.7797 0 -1866.0085 189.8442 89544.614 Loop time of 526.066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.129 hours/ns, 1.901 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 | 515.52 | 515.52 | 515.52 | 0.0 | 98.00 Neigh | 6.3691 | 6.3691 | 6.3691 | 0.0 | 1.21 Comm | 0.84354 | 0.84354 | 0.84354 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.4056 | 2.4056 | 2.4056 | 0.0 | 0.46 Other | | 0.9247 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8739 ave 8739 max 8739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 545148 ave 545148 max 545148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545148 Ave neighs/atom = 272.574 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.884735256459, Press = 0.224896991231183 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 258.41165 -1932.7797 0 -1866.0085 189.8442 89544.614 84000 251.32536 -1931.4084 0 -1866.4682 -167.42592 90187.891 Loop time of 510.921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 141.922 hours/ns, 1.957 timesteps/s 27.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.01 | 501.01 | 501.01 | 0.0 | 98.06 Neigh | 5.8205 | 5.8205 | 5.8205 | 0.0 | 1.14 Comm | 1.481 | 1.481 | 1.481 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.4187 | 2.4187 | 2.4187 | 0.0 | 0.47 Other | | 0.1872 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8733 ave 8733 max 8733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539198 ave 539198 max 539198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539198 Ave neighs/atom = 269.599 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.892492265341, Press = 0.253249408641051 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 251.32536 -1931.4084 0 -1866.4682 -167.42592 90187.891 85000 258.55028 -1933.4849 0 -1866.6779 -150.0365 90125.413 Loop time of 495.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.704 hours/ns, 2.017 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.97 | 485.97 | 485.97 | 0.0 | 98.03 Neigh | 6.1564 | 6.1564 | 6.1564 | 0.0 | 1.24 Comm | 1.0944 | 1.0944 | 1.0944 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.0935 | 2.0935 | 2.0935 | 0.0 | 0.42 Other | | 0.4251 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8727 ave 8727 max 8727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539332 ave 539332 max 539332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539332 Ave neighs/atom = 269.666 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.8898937931, Press = 0.0713112689897239 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 258.55028 -1933.4849 0 -1866.6779 -150.0365 90125.413 86000 259.90449 -1933.2039 0 -1866.0469 23.963707 89834.222 Loop time of 493.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.060 hours/ns, 2.027 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time tal --------------------------------------------------------------- Pair | 498.28 | 498.28 | 498.28 | 0.0 | 97.95 Neigh | 7.4826 | 7.4826 | 7.4826 | 0.0 | 1.47 Comm | 0.76751 | 0.76751 | 0.76751 | 0.0 | 0.15 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5426 | 1.5426 | 1.5426 | 0.0 | 0.30 Other | | 0.6101 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 534681 ave 534681 max 534681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534681 Ave neighs/atom = 267.341 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.804550410473, Press = 0.201874521259684 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 311.58575 -1910.2881 0 -1829.7771 35.942131 90785.656 87000 302.56124 -1912.8896 0 -1834.7105 254.5125 90253.017 Loop time of 491.033 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.398 hours/ns, 2.037 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.67 | 479.67 | 479.67 | 0.0 | 97.69 Neigh | 7.2243 | 7.2243 | 7.2243 | 0.0 | 1.47 Comm | 1.2818 | 1.2818 | 1.2818 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.5074 | 2.5074 | 2.5074 | 0.0 | 0.51 Other | | 0.3503 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8678 ave 8678 max 8678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538800 ave 538800 max 538800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538800 Ave neighs/atom = 269.4 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.804427266686, Press = 0.227458715706686 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 302.56124 -1912.8896 0 -1834.7105 254.5125 90253.017 88000 317.39694 -1911.2787 0 -1829.2662 86.75893 90685.623 Loop time of 491.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.663 hours/ns, 2.033 timesteps/s 28.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.12 | 482.12 | 482.12 | 0.0 | 98.00 Neigh | 6.0482 | 6.0482 | 6.0482 | 0.0 | 1.23 Comm | 0.88164 | 0.88164 | 0.88164 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.2725 | 2.2725 | 2.2725 | 0.0 | 0.46 Other | | 0.66 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8685 ave 8685 max 8685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536232 ave 536232 max 536232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536232 Ave neighs/atom = 268.116 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.815796316622, Press = 0.186652395233818 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 317.39694 -1911.2787 0 -1829.2662 86.75893 90685.623 89000 163974 89901.923 89000 258.22592 -1932.1061 0 -1865.3829 -83.432825 90054.274 Loop time of 507.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 140.921 hours/ns, 1.971 timesteps/s 27.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.74 | 496.74 | 496.74 | 0.0 | 97.91 Neigh | 6.099 | 6.099 | 6.099 | 0.0 | 1.20 Comm | 0.95061 | 0.95061 | 0.95061 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.8924 | 2.8924 | 2.8924 | 0.0 | 0.57 Other | | 0.6396 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 539794 ave 539794 max 539794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539794 Ave neighs/atom = 269.897 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.905594044438, Press = 0.118637820965767 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 258.22592 -1932.1061 0 -1865.3829 -83.432825 90054.274 90000 254.48539 -1932.0699 0 -1866.3131 -108.65888 90089.973 Loop time of 504.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.062 hours/ns, 1.983 timesteps/s 28.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.15 | 496.15 | 496.15 | 0.0 | 98.40 Neigh | 5.7931 | 5.7931 | 5.7931 | 0.0 | 1.15 Comm | 0.85206 | 0.85206 | 0.85206 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.2997 | 1.2997 | 1.2997 | 0.0 | 0.26 Other | | 0.13 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8707 ave 8707 max 8707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538967 ave 538967 max 538967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538967 Ave neighs/atom = 269.483 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.915191181181, Press = 0.0315016768496504 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 254.48539 -1932.0699 0 -1866.3131 -108.65888 90089.973 91000 241.20547 -1932.0009 0 -1869.6755 -16.729014 89838.762 Loop time of 490.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.173 hours/ns, 2.040 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 480.97 | 480.97 | 480.97 | 0.0 | 98.11 Neigh | 5.5324 | 5.5324 | 5.5324 | 0.0 | 1.13 Comm | 1.0929 | 1.0929 | 1.0929 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.308 | 2.308 | 2.308 | 0.0 | 0.47 Other | | 0.3174 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541843 ave 541843 max 541843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541843 Ave neighs/atom = 270.921 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.923676138418, Press = -0.0449240355216208 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 241.20547 -1932.0009 0 -1869.6755 -16.729014 89838.762 92000 249.90479 -1931.1283 0 -1866.5552 174.24387 89570.62 Loop time of 495.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.657 hours/ns, 2.018 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.37 | 486.37 | 486.37 | 0.0 | 98.14 Neigh | 6.1305 | 6.1305 | 6.1305 | 0.0 | 1.24 Comm | 0.95845 | 0.95845 | 0.95845 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5909 | 1.5909 | 1.5909 | 0.0 | 0.32 Other | | 0.5172 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 543126 ave 543126 max 543126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543126 Ave neighs/atom = 271.563 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.925666626205, Press = 0.118434773467767 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 249.90479 -1931.1283 0 -1866.5552 174.24387 89570.62 93000 253.6183 -1929.4737 0 -1863.941 38.262427 89889.272 Loop time of 494.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.175 ns/day, 137.258 hours/ns, 2.024 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.33 | 485.33 | 485.33 | 0.0 | 98.22 Neigh | 5.7197 | 5.7197 | 5.7197 | 0.0 | 1.16 Comm | 0.8528 | 0.8528 | 0.8528 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8631 | 1.8631 | 1.8631 | 0.0 | 0.38 Other | | 0.362 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8695 ave 8695 max 8695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541361 ave 541361 max 541361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541361 Ave neighs/atom = 270.68 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.939941350241, Press = 0.162459278980894 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 253.6183 -1929.4737 0 -1863.941 38.262427 89889.272 94000 244.62407 -1931.6988 0 -1868.4902 -93.00027 90018.052 Loop time of 497.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 138.294 hours/ns, 2.009 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 488.59 | 488.59 | 488.59 | 0.0 | 98.14 Neigh | 5.4647 | 5.4647 | 5.4647 | 0.0 | 1.10 Comm | 0.92305 | 0.92305 | 0.92305 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.9027 | 1.9027 | 1.9027 | 0.0 | 0.38 Other | | 0.977 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8684 ave 8684 max 8684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 534743 ave 534743 max 534743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534743 Ave neighs/atom = 267.372 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.805726501589, Press = 0.107923279592882 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 312.99268 -1911.0197 0 -1830.1452 86.776148 90676.527 95000 321.08639 -1913.7517 0 -1830.7858 115.41104 90589.733 Loop time of 485.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.936 hours/ns, 2.059 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.9 | 476.9 | 476.9 | 0.0 | 98.17 Neigh | 5.9314 | 5.9314 | 5.9314 | 0.0 | 1.22 Comm | 0.54777 | 0.54777 | 0.54777 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.835 | 1.835 | 1.835 | 0.0 | 0.38 Other | | 0.5613 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8658 ave 8658 max 8658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535094 ave 535094 max 535094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535094 Ave neighs/atom = 267.547 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.817934681184, Press = 0.00746289525504904 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 321.08639 -1913.7517 0 -1830.7858 115.41104 90589.733 96000 325.62442 -1912.4641 0 -1828.3257 197.20585 90501.644 Loop time of 454.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.190 ns/day, 126.266 hours/ns, 2.200 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.5 | 445.5 | 445.5 | 0.0 | 98.01 Neigh | 5.8393 | 5.8393 | 5.8393 | 0.0 | 1.28 Comm | 0.96003 | 0.96003 | 0.96003 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.0816 | 2.0816 | 2.0816 | 0.0 | 0.46 Other | | 0.1748 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8669 ave 8669 max 8669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536546 ave 536546 max 536546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536546 Ave neighs/atom = 268.273 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.832184298091, Press = 0.174762707950923 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 325.62442 -1912.4641 0 -1828.3257 197.20585 90501.644 97000 305.77852 -1912.2987 0 -1833.2882 387.37448 90034.086 Loop time of 438.222 on 1 procs for 1000 steps with 2000 atoms Performance: 0.197 ns/day, 121.728 hours/ns, 2.282 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.42 | 429.42 | 429.42 | 0.0 | 97.99 Neigh | 5.9981 | 5.9981 | 5.9981 | 0.0 | 1.37 Comm | 0.82371 | 0.82371 | 0.82371 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6523 | 1.6523 | 1.6523 | 0.0 | 0.38 Other | | 0.3294 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540262 ave 540262 max 540262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540262 Ave neighs/atom = 270.131 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.835000925247, Press = 0.288503218946072 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 305.77852 -1912.2987 0 -1833.2882 387.37448 90034.086 98000 318.5797 -1913.1375 0 -1830.8194 317.37046 90224.024 Loop time of 443.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.195 ns/day, 123.279 hours/ns, 2.253 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.16 | 429.16 | 429.16 | 0.0 | 96.70 Neigh | 5.9361 | 5.9361 | 5.9361 | 0.0 | 1.34 Comm | 1.1425 | 1.1425 | 1.1425 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 5.9552 | 5.9552 | 5.9552 | 0.0 | 1.34 Other | | 1.609 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8696 ave 8696 max 8696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538768 ave 538768 max 538768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538768 Ave neighs/atom = 269.384 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.833223512803, Press = 0.210491965025803 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 318.5797 -1913.1375 0 -1830.8194 317.37046 90224.024 99000 329.27662 -1912.8463 0 -1827.7641 227.12577 90449.86 Loop time of 434.309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.199 ns/day, 120.641 hours/ns, 2.303 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 424.57 | 424.57 | 424.57 | 0.0 | 97.76 Neigh | 5.959 | 5.959 | 5.959 | 0.0 | 1.37 Comm | 1.0859 | 1.0859 | 1.0859 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.1581 | 2.1581 | 2.1581 | 0.0 | 0.50 Other | | 0.5373 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8692 ave 8692 max 8692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536664 ave 536664 max 536664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536664 Ave neighs/atom = 268.332 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.837245735624, Press = 0.11880195328973 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 329.27662 -1912.8463 0 -1827.7641 227.12577 90449.86 100000 314.37645 -1914.3128 0 -1833.0807 224.58877 90319.045 Loop time of 402.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.822 hours/ns, 2.484 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.12 | 394.12 | 394.12 | 0.0 | 97.90 Neigh | 5.0742 | 5.0742 | 5.0742 | 0.0 | 1.26 Comm | 0.81551 | 0.81551 | 0.81551 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.9754 | 1.9754 | 1.9754 | 0.0 | 0.49 Other | | 0.5741 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536562 ave 536562 max 536562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536562 Ave neighs/atom = 268.281 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.843497693813, Press = 0.0606603890218891 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 314.37645 -1914.3128 0 -1833.0807 224.58877 90319.045 101000 312.29524 -1916.5464 0 -1835.8521 180.2126 90327.403 Loop time of 380.641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.733 hours/ns, 2.627 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.27 | 372.27 | 372.27 | 0.0 | 97.80 Neigh | 5.045 | 5.045 | 5.045 | 0.0 | 1.33 Comm | 1.2485 | 1.2485 | 1.2485 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.4802 | 1.4802 | 1.4802 | 0.0 | 0.39 Other | | 0.5988 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8688 ave 8688 max 8688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537653 ave 537653 max 537653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537653 Ave neighs/atom = 268.827 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.845637298035, Press = 0.13728040092439 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 312.29524 -1916.5464 0 -1835.8521 180.2126 90327.403 102000 315.67105 -1910.6585 0 -1829.0919 89.884356 90699.369 Loop time of 351.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.541 hours/ns, 2.848 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.8 | 343.8 | 343.8 | 0.0 | 97.91 Neigh | 4.9943 | 4.9943 | 4.9943 | 0.0 | 1.42 Comm | 0.90418 | 0.90418 | 0.90418 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2974 | 1.2974 | 1.2974 | 0.0 | 0.37 Other | | 0.1497 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8690 ave 8690 max 8690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535206 ave 535206 max 535206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535206 Ave neighs/atom = 267.603 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.851377809538, Press = 0.127520930274497 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 315.67105 -1910.6585 0 -1829.0919 89.884356 90699.369 103000 312.12233 -1911.6518 0 -1831.0022 104.27006 90626.654 Loop time of 353.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.160 hours/ns, 2.830 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.76 | 345.76 | 345.76 | 0.0 | 97.84 Neigh | 4.8091 | 4.8091 | 4.8091 | 0.0 | 1.36 Comm | 0.97163 | 0.97163 | 0.97163 | 0.0 | 0.27 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.3791 | 1.3791 | 1.3791 | 0.0 | 0.39 Other | | 0.4601 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8649 ave 8649 max 8649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535736 ave 535736 max 535736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535736 Ave neighs/atom = 267.868 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.867447534972, Press = 0.202704219239302 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 312.12233 -1911.6518 0 -1831.0022 104.27006 90626.654 104000 303.82863 -1913.4543 0 -1834.9477 57.398172 90605.883 Loop time of 342.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.064 hours/ns, 2.922 timesteps/s 40.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.43 | 335.43 | 335.43 | 0.0 | 98.01 Neigh | 4.3997 | 4.3997 | 4.3997 | 0.0 | 1.29 Comm | 0.75147 | 0.75147 | 0.75147 | 0.0 | 0.22 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 1.3353 | 1.3353 | 1.3353 | 0.0 | 0.39 Other | | 0.3096 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8685 ave 8685 max 8685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 534245 ave 534245 max 534245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534245 Ave neighs/atom = 267.123 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.873696834898, Press = 0.0407966832432588 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 303.82863 -1913.4543 0 -1834.9477 57.398172 90605.883 105000 313.47276 -1912.5117 0 -1831.5131 -30.163244 90850.619 Loop time of 360.593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.165 hours/ns, 2.773 timesteps/s 38.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.75 | 351.75 | 351.75 | 0.0 | 97.55 Neigh | 4.9145 | 4.9145 | 4.9145 | 0.0 | 1.36 Comm | 0.88447 | 0.88447 | 0.88447 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.8055 | 2.8055 | 2.8055 | 0.0 | 0.78 Other | | 0.2346 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8674 ave 8674 max 8674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532972 ave 532972 max 532972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532972 Ave neighs/atom = 266.486 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.883648995571, Press = -0.0690813655143149 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 313.47276 -1912.5117 0 -1831.5131 -30.163244 90850.619 106000 315.08104 -1914.0387 0 -1832.6246 75.746455 90604.461 Loop time of 328.908 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.363 hours/ns, 3.040 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.76 | 321.76 | 321.76 | 0.0 | 97.83 Neigh | 4.3888 | 4.3888 | 4.3888 | 0.0 | 1.33 Comm | 0.90079 | 0.90079 | 0.90079 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 1.4589 | 1.4589 | 1.4589 | 0.0 | 0.44 Other | | 0.3986 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8656 ave 8656 max 8656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535427 ave 535427 max 535427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535427 Ave neighs/atom = 267.714 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.873738523026, Press = 0.0240271542567814 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 315.08104 -1914.0387 0 -1832.6246 75.746455 90604.461 107000 309.89045 -1911.2436 0 -1831.1707 98.406008 90637.886 Loop time of 322.583 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.606 hours/ns, 3.100 timesteps/s 43.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.28 | 316.28 | 316.28 | 0.0 | 98.05 Neigh | 4.0964 | 4.0964 | 4.0964 | 0.0 | 1.27 Comm | 0.61987 | 0.61987 | 0.61987 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2082 | 1.2082 | 1.2082 | 0.0 | 0.37 Other | | 0.3815 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 533559 ave 533559 max 533559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533559 Ave neighs/atom = 266.779 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.874874649743, Press = 0.0282284613057336 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 309.89045 -1911.2436 0 -1831.1707 98.406008 90637.886 108000 309.32493 -1910.209 0 -1830.2822 99.9567 90645.317 Loop time of 333.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.658 hours/ns, 2.998 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.52 | 326.52 | 326.52 | 0.0 | 97.89 Neigh | 4.5893 | 4.5893 | 4.5893 | 0.0 | 1.38 Comm | 0.55032 | 0.55032 | 0.55032 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6871 | 1.6871 | 1.6871 | 0.0 | 0.51 Other | | 0.2242 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8665 ave 8665 max 8665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535038 ave 535038 max 535038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535038 Ave neighs/atom = 267.519 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.871676838737, Press = 0.0594367941192301 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 309.32493 -1910.209 0 -1830.2822 99.9567 90645.317 109000 302.0375 -1914.6882 0 -1836.6444 123.97562 90414.206 Loop time of 341.513 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.865 hours/ns, 2.928 timesteps/s 40.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.83 | 333.83 | 333.83 | 0.0 | 97.75 Neigh | 4.8055 | 4.8055 | 4.8055 | 0.0 | 1.41 Comm | 1.0327 | 1.0327 | 1.0327 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5147 | 1.5147 | 1.5147 | 0.0 | 0.44 Other | | 0.3336 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8671 ave 8671 max 8671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536200 ave 536200 max 536200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536200 Ave neighs/atom = 268.1 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.856864496405, Press = 0.0658857115301736 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 302.0375 -1914.6882 0 -1836.6444 123.97562 90414.206 110000 310.78599 -1912.0494 0 -1831.7451 18.665302 90756.572 Loop time of 332.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.406 hours/ns, 3.006 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.84 | 324.84 | 324.84 | 0.0 | 97.65 Neigh | 4.818 | 4.818 | 4.818 | 0.0 | 1.45 Comm | 1.0373 | 1.0373 | 1.0373 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6674 | 1.6674 | 1.6674 | 0.0 | 0.50 Other | | 0.3047 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8692 ave 8692 max 8692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 534140 ave 534140 max 534140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534140 Ave neighs/atom = 267.07 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.864675512342, Press = -0.0292030530607604 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 310.78599 -1912.0494 0 -1831.7451 18.665302 90756.572 111000 303.90716 -1911.575 0 -1833.0481 39.385589 90714.041 Loop time of 336.871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.575 hours/ns, 2.968 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.71 | 330.71 | 330.71 | 0.0 | 98.17 Neigh | 4.246 | 4.246 | 4.246 | 0.0 | 1.26 Comm | 0.83965 | 0.83965 | 0.83965 | 0.0 | 0.25 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.83186 | 0.83186 | 0.83186 | 0.0 | 0.25 Other | | 0.239 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8659 ave 8659 max 8659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532744 ave 532744 max 532744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532744 Ave neighs/atom = 266.372 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.869486139359, Press = -0.0676062353003521 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 303.90716 -1911.575 0 -1833.0481 39.385589 90714.041 112000 318.63383 -1914.7213 0 -1832.3892 32.654714 90704.954 Loop time of 323.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.740 hours/ns, 3.095 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.44 | 316.44 | 316.44 | 0.0 | 97.95 Neigh | 4.4494 | 4.4494 | 4.4494 | 0.0 | 1.38 Comm | 0.78468 | 0.78468 | 0.78468 | 0.0 | 0.24 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.1004 | 1.1004 | 1.1004 | 0.0 | 0.34 Other | | 0.2881 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8669 ave 8669 max 8669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 533981 ave 533981 max 533981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533981 Ave neighs/atom = 266.99 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.871201452151, Press = -0.0092175106464137 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 318.63383 -1914.7213 0 -1832.3892 32.654714 90704.954 113000 318.62018 -1913.1567 0 -1830.8281 97.343212 90646.791 Loop time of 320.852 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.126 hours/ns, 3.117 timesteps/s 43.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.02 | 314.02 | 314.02 | 0.0 | 97.87 Neigh | 4.2654 | 4.2654 | 4.2654 | 0.0 | 1.33 Comm | 0.38805 | 0.38805 | 0.38805 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8496 | 1.8496 | 1.8496 | 0.0 | 0.58 Other | | 0.3321 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8707 ave 8707 max 8707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535536 ave 535536 max 535536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535536 Ave neighs/atom = 267.768 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.874106085255, Press = 0.118102849792275 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 318.62018 -1913.1567 0 -1830.8281 97.343212 90646.791 114000 317.26212 -1915.6198 0 -1833.6421 147.03638 90449.141 Loop time of 321.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.426 hours/ns, 3.106 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.83 | 311.83 | 311.83 | 0.0 | 96.86 Neigh | 4.2104 | 4.2104 | 4.2104 | 0.0 | 1.31 Comm | 2.7981 | 2.7981 | 2.7981 | 0.0 | 0.87 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.1874 | 2.1874 | 2.1874 | 0.0 | 0.68 Other | | 0.904 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8680 ave 8680 max 8680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537679 ave 537679 max 537679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537679 Ave neighs/atom = 268.839 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.892701980699, Press = 0.192267246401249 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 317.26212 -1915.6198 0 -1833.6421 147.03638 90449.141 115000 315.72669 -1914.7576 0 -1833.1767 70.612144 90597.938 Loop time of 367.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.222 hours/ns, 2.717 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.41 | 343.41 | 343.41 | 0.0 | 93.32 Neigh | 4.2237 | 4.2237 | 4.2237 | 0.0 | 1.15 Comm | 4.0135 | 4.0135 | 4.0135 | 0.0 | 1.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 9.0193 | 9.0193 | 9.0193 | 0.0 | 2.45 Other | | 7.336 | | | 1.99 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8676 ave 8676 max 8676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535714 ave 535714 max 535714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535714 Ave neighs/atom = 267.857 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.8963536289, Press = 0.239552037860665 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 315.72669 -1914.7576 0 -1833.1767 70.612144 90597.938 116000 315.47677 -1913.6511 0 -1832.1348 32.559484 90685.503 Loop time of 285.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.218 hours/ns, 3.506 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.29 | 279.29 | 279.29 | 0.0 | 97.93 Neigh | 3.7561 | 3.7561 | 3.7561 | 0.0 | 1.32 Comm | 0.51442 | 0.51442 | 0.51442 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.99288 | 0.99288 | 0.99288 | 0.0 | 0.35 Other | | 0.6334 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8656 ave 8656 max 8656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536292 ave 536292 max 536292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536292 Ave neighs/atom = 268.146 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.88760136648, Press = 0.172866433027426 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 315.47677 -1913.6511 0 -1832.1348 32.559484 90685.503 117000 310.18954 -1911.9266 0 -1831.7764 155.47964 90524.276 Loop time of 276.885 on 1 procs for 1000 steps with 2000 atoms Performance: 0.312 ns/day, 76.912 hours/ns, 3.612 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.78 | 270.78 | 270.78 | 0.0 | 97.80 Neigh | 3.7732 | 3.7732 | 3.7732 | 0.0 | 1.36 Comm | 0.65268 | 0.65268 | 0.65268 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.438 | 1.438 | 1.438 | 0.0 | 0.52 Other | | 0.2394 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8668 ave 8668 max 8668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536509 ave 536509 max 536509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536509 Ave neighs/atom = 268.255 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.882501689072, Press = 0.372074199710692 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 310.18954 -1911.9266 0 -1831.7764 155.47964 90524.276 118000 311.12528 -1911.3641 0 -1830.9722 150.12406 90538.449 Loop time of 281.029 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.064 hours/ns, 3.558 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.2 | 275.2 | 275.2 | 0.0 | 97.93 Neigh | 3.5432 | 3.5432 | 3.5432 | 0.0 | 1.26 Comm | 0.36483 | 0.36483 | 0.36483 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6585 | 1.6585 | 1.6585 | 0.0 | 0.59 Other | | 0.2613 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8669 ave 8669 max 8669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536897 ave 536897 max 536897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536897 Ave neighs/atom = 268.449 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.893280772728, Press = 0.160549257415085 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 311.12528 -1911.3641 0 -1830.9722 150.12406 90538.449 119000 310.72985 -1913.969 0 -1833.6792 81.910686 90586.836 Loop time of 278.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.438 hours/ns, 3.587 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273 | 273 | 273 | 0.0 | 97.93 Neigh | 3.7549 | 3.7549 | 3.7549 | 0.0 | 1.35 Comm | 0.77247 | 0.77247 | 0.77247 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.97126 | 0.97126 | 0.97126 | 0.0 | 0.35 Other | | 0.2804 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8677 ave 8677 max 8677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535512 ave 535512 max 535512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535512 Ave neighs/atom = 267.756 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.911320241598, Press = 0.023312424501985 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 310.72985 -1913.969 0 -1833.6792 81.910686 90586.836 120000 311.40273 -1911.6005 0 -1831.1368 -53.191324 90914.265 Loop time of 281.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.301 hours/ns, 3.548 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.29 | 276.29 | 276.29 | 0.0 | 98.02 Neigh | 3.6408 | 3.6408 | 3.6408 | 0.0 | 1.29 Comm | 0.58793 | 0.58793 | 0.58793 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2505 | 1.2505 | 1.2505 | 0.0 | 0.44 Other | | 0.1146 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532072 ave 532072 max 532072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532072 Ave neighs/atom = 266.036 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.927438185187, Press = 0.0415569309863859 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 311.40273 -1911.6005 0 -1831.1368 -53.191324 90914.265 121000 312.30807 -1913.6694 0 -1832.9718 -48.821428 90835.528 Loop time of 280.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 77.992 hours/ns, 3.562 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.08 | 275.08 | 275.08 | 0.0 | 97.97 Neigh | 3.8238 | 3.8238 | 3.8238 | 0.0 | 1.36 Comm | 0.58789 | 0.58789 | 0.58789 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.87531 | 0.87531 | 0.87531 | 0.0 | 0.31 Other | | 0.4015 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8668 ave 8668 max 8668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 533013 ave 533013 max 533013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533013 Ave neighs/atom = 266.507 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.937563912401, Press = -0.0434858065827506 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 312.30807 -1913.6694 0 -1832.9718 -48.821428 90835.528 122000 317.18068 -1915.3646 0 -1833.408 -0.85747814 90736.999 Loop time of 279.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.526 hours/ns, 3.583 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.09 | 273.09 | 273.09 | 0.0 | 97.85 Neigh | 3.6526 | 3.6526 | 3.6526 | 0.0 | 1.31 Comm | 0.6654 | 0.6654 | 0.6654 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.384 | 1.384 | 1.384 | 0.0 | 0.50 Other | | 0.3007 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8676 ave 8676 max 8676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 531515 ave 531515 max 531515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531515 Ave neighs/atom = 265.757 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.934386379985, Press = -0.196575701359629 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 317.18068 -1915.3646 0 -1833.408 -0.85747814 90736.999 123000 321.88037 -1914.0736 0 -1830.9026 -108.70408 90988.45 Loop time of 280.011 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.781 hours/ns, 3.571 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.24 | 274.24 | 274.24 | 0.0 | 97.94 Neigh | 3.9412 | 3.9412 | 3.9412 | 0.0 | 1.41 Comm | 0.44149 | 0.44149 | 0.44149 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.96988 | 0.96988 | 0.96988 | 0.0 | 0.35 Other | | 0.4152 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8679 ave 8679 max 8679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530569 ave 530569 max 530569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530569 Ave neighs/atom = 265.284 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.926634495416, Press = -0.0696213329518559 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 321.88037 -1914.0736 0 -1830.9026 -108.70408 90988.45 124000 305.79856 -1916.5668 0 -1837.5512 -5.6760152 90630.421 Loop time of 282.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.476 hours/ns, 3.540 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.99 | 276.99 | 276.99 | 0.0 | 98.04 Neigh | 3.9215 | 3.9215 | 3.9215 | 0.0 | 1.39 Comm | 0.47345 | 0.47345 | 0.47345 | 0.0 | 0.17 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.9318 | 0.9318 | 0.9318 | 0.0 | 0.33 Other | | 0.1986 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8712 ave 8712 max 8712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535999 ave 535999 max 535999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535999 Ave neighs/atom = 268 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.922104688492, Press = 0.0382131738444231 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 305.79856 -1916.5668 0 -1837.5512 -5.6760152 90630.421 125000 315.72255 -1913.6941 0 -1832.1143 -124.60893 91000.31 Loop time of 284.499 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 79.027 hours/ns, 3.515 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.02 | 279.02 | 279.02 | 0.0 | 98.07 Neigh | 3.8036 | 3.8036 | 3.8036 | 0.0 | 1.34 Comm | 0.45356 | 0.45356 | 0.45356 | 0.0 | 0.16 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.1581 | 1.1581 | 1.1581 | 0.0 | 0.41 Other | | 0.06803 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670 ave 8670 max 8670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 531921 ave 531921 max 531921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531921 Ave neighs/atom = 265.961 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.911364159146, Press = 0.019998396960252 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 315.72255 -1913.6941 0 -1832.1143 -124.60893 91000.31 126000 307.80168 -1917.0975 0 -1837.5643 -225.7476 91047.285 Loop time of 282.537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.483 hours/ns, 3.539 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.65 | 276.65 | 276.65 | 0.0 | 97.92 Neigh | 3.803 | 3.803 | 3.803 | 0.0 | 1.35 Comm | 0.60153 | 0.60153 | 0.60153 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1512 | 1.1512 | 1.1512 | 0.0 | 0.41 Other | | 0.3296 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532142 ave 532142 max 532142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532142 Ave neighs/atom = 266.071 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.914815798172, Press = 0.0475543311632973 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 307.80168 -1917.0975 0 -1837.5643 -225.7476 91047.285 127000 306.89596 -1913.2944 0 -1833.9953 -263.30033 91238.723 Loop time of 280.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 78.013 hours/ns, 3.561 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.8 | 274.8 | 274.8 | 0.0 | 97.85 Neigh | 3.8107 | 3.8107 | 3.8107 | 0.0 | 1.36 Comm | 0.58804 | 0.58804 | 0.58804 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4043 | 1.4043 | 1.4043 | 0.0 | 0.50 Other | | 0.2433 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 531627 ave 531627 max 531627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531627 Ave neighs/atom = 265.813 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.916418931009, Press = -0.0249323106378182 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 306.89596 -1913.2944 0 -1833.9953 -263.30033 91238.723 128000 326.35253 -1915.2834 0 -1830.9569 -162.25063 91080.626 Loop time of 281.836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.288 hours/ns, 3.548 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.33 | 276.33 | 276.33 | 0.0 | 98.04 Neigh | 3.4107 | 3.4107 | 3.4107 | 0.0 | 1.21 Comm | 0.60062 | 0.60062 | 0.60062 | 0.0 | 0.21 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.0482 | 1.0482 | 1.0482 | 0.0 | 0.37 Other | | 0.451 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8659 ave 8659 max 8659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530554 ave 530554 max 530554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530554 Ave neighs/atom = 265.277 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.904053636717, Press = -0.0745635834559779 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 326.35253 -1915.2834 0 -1830.9569 -162.25063 91080.626 129000 305.76378 -1911.8529 0 -1832.8463 -94.772304 90947.659 Loop time of 284.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.984 hours/ns, 3.517 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.09 | 278.09 | 278.09 | 0.0 | 97.80 Neigh | 4.0297 | 4.0297 | 4.0297 | 0.0 | 1.42 Comm | 0.73353 | 0.73353 | 0.73353 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1881 | 1.1881 | 1.1881 | 0.0 | 0.42 Other | | 0.3009 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8690 ave 8690 max 8690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 531161 ave 531161 max 531161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531161 Ave neighs/atom = 265.58 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.910075607555, Press = -0.0907683745317598 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 305.76378 -1911.8529 0 -1832.8463 -94.772304 90947.659 130000 316.60616 -1914.3903 0 -1832.5822 3.7755374 90753.46 Loop time of 279.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.544 hours/ns, 3.582 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.45 | 273.45 | 273.45 | 0.0 | 97.95 Neigh | 3.6835 | 3.6835 | 3.6835 | 0.0 | 1.32 Comm | 0.57575 | 0.57575 | 0.57575 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.357 | 1.357 | 1.357 | 0.0 | 0.49 Other | | 0.09268 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 534878 ave 534878 max 534878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534878 Ave neighs/atom = 267.439 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.891494785041, Press = 0.0460731704677747 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 316.60616 -1914.3903 0 -1832.5822 3.7755374 90753.46 131000 318.94518 -1913.4597 0 -1831.0471 -73.244911 90964.47 Loop time of 279.729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.703 hours/ns, 3.575 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.1 | 274.1 | 274.1 | 0.0 | 97.99 Neigh | 3.8628 | 3.8628 | 3.8628 | 0.0 | 1.38 Comm | 0.31533 | 0.31533 | 0.31533 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2476 | 1.2476 | 1.2476 | 0.0 | 0.45 Other | | 0.2012 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8694 ave 8694 max 8694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532260 ave 532260 max 532260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532260 Ave neighs/atom = 266.13 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.89255723926, Press = 0.0265449769913453 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 318.94518 -1913.4597 0 -1831.0471 -73.244911 90964.47 132000 298.95744 -1914.1777 0 -1836.9297 -79.132776 90827.034 Loop time of 282.207 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.391 hours/ns, 3.543 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.38 | 276.38 | 276.38 | 0.0 | 97.93 Neigh | 3.4255 | 3.4255 | 3.4255 | 0.0 | 1.21 Comm | 0.65263 | 0.65263 | 0.65263 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.5402 | 1.5402 | 1.5402 | 0.0 | 0.55 Other | | 0.2116 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8674 ave 8674 max 8674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 534431 ave 534431 max 534431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534431 Ave neighs/atom = 267.216 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.880473253488, Press = 0.0516890562724659 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 298.95744 -1914.1777 0 -1836.9297 -79.132776 90827.034 133000 306.14179 -1914.8047 0 -1835.7004 -336.64632 91322.992 Loop time of 276.826 on 1 procs for 1000 steps with 2000 atoms Performance: 0.312 ns/day, 76.896 hours/ns, 3.612 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.85 | 270.85 | 270.85 | 0.0 | 97.84 Neigh | 3.6135 | 3.6135 | 3.6135 | 0.0 | 1.31 Comm | 0.64016 | 0.64016 | 0.64016 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4438 | 1.4438 | 1.4438 | 0.0 | 0.52 Other | | 0.276 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8684 ave 8684 max 8684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530544 ave 530544 max 530544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530544 Ave neighs/atom = 265.272 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.863472357429, Press = -0.00523068238180815 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 306.14179 -1914.8047 0 -1835.7004 -336.64632 91322.992 134000 315.08688 -1914.6428 0 -1833.2272 -316.32927 91322.696 Loop time of 269.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.841 hours/ns, 3.712 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.56 | 263.56 | 263.56 | 0.0 | 97.82 Neigh | 3.7739 | 3.7739 | 3.7739 | 0.0 | 1.40 Comm | 0.92395 | 0.92395 | 0.92395 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.83755 | 0.83755 | 0.83755 | 0.0 | 0.31 Other | | 0.3332 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8669 ave 8669 max 8669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528899 ave 528899 max 528899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528899 Ave neighs/atom = 264.45 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.8652967108, Press = -0.0472180769078205 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 315.08688 -1914.6428 0 -1833.2272 -316.32927 91322.696 135000 308.63615 -1913.7507 0 -1834.0019 -206.58978 91105.544 Loop time of 281.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.270 hours/ns, 3.549 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.25 | 276.25 | 276.25 | 0.0 | 98.04 Neigh | 3.3671 | 3.3671 | 3.3671 | 0.0 | 1.19 Comm | 0.9351 | 0.9351 | 0.9351 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.81994 | 0.81994 | 0.81994 | 0.0 | 0.29 Other | | 0.4024 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8683 ave 8683 max 8683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532231 ave 532231 max 532231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532231 Ave neighs/atom = 266.115 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.870999036069, Press = -0.0361536976397797 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 308.63615 -1913.7507 0 -1834.0019 -206.58978 91105.544 136000 304.21252 -1914.0066 0 -1835.4008 -102.03194 90902.256 Loop time of 255.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.338 ns/day, 71.008 hours/ns, 3.912 timesteps/s 54.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.57 | 250.57 | 250.57 | 0.0 | 98.02 Neigh | 3.08 | 3.08 | 3.08 | 0.0 | 1.20 Comm | 0.64588 | 0.64588 | 0.64588 | 0.0 | 0.25 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 1.036 | 1.036 | 1.036 | 0.0 | 0.41 Other | | 0.3004 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8683 ave 8683 max 8683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 533111 ave 533111 max 533111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533111 Ave neighs/atom = 266.555 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.872993021192, Press = 0.0172810340622597 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 304.21252 -1914.0066 0 -1835.4008 -102.03194 90902.256 137000 316.45542 -1913.0815 0 -1831.3123 -13.804653 90815.708 Loop time of 260.915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.476 hours/ns, 3.833 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.23 | 256.23 | 256.23 | 0.0 | 98.20 Neigh | 3.2014 | 3.2014 | 3.2014 | 0.0 | 1.23 Comm | 0.41525 | 0.41525 | 0.41525 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.82947 | 0.82947 | 0.82947 | 0.0 | 0.32 Other | | 0.2394 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8665 ave 8665 max 8665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532628 ave 532628 max 532628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532628 Ave neighs/atom = 266.314 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.871623447529, Press = 0.0271851833963646 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 316.45542 -1913.0815 0 -1831.3123 -13.804653 90815.708 138000 306.93501 -1915.3433 0 -1836.0341 67.143931 90534.915 Loop time of 301.491 on 1 procs for 1000 steps with 2000 atoms Performance: 0.287 ns/day, 83.747 hours/ns, 3.317 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.75 | 294.75 | 294.75 | 0.0 | 97.76 Neigh | 4.2106 | 4.2106 | 4.2106 | 0.0 | 1.40 Comm | 0.82274 | 0.82274 | 0.82274 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4166 | 1.4166 | 1.4166 | 0.0 | 0.47 Other | | 0.2924 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536598 ave 536598 max 536598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536598 Ave neighs/atom = 268.299 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.873961062224, Press = 0.0239531240238318 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 306.93501 -1915.3433 0 -1836.0341 67.143931 90534.915 139000 311.63296 -1913.05 0 -1832.5268 6.1631813 90739.982 Loop time of 283.886 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.857 hours/ns, 3.523 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.2 | 278.2 | 278.2 | 0.0 | 98.00 Neigh | 3.7137 | 3.7137 | 3.7137 | 0.0 | 1.31 Comm | 0.55073 | 0.55073 | 0.55073 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.135 | 1.135 | 1.135 | 0.0 | 0.40 Other | | 0.2838 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8675 ave 8675 max 8675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532867 ave 532867 max 532867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532867 Ave neighs/atom = 266.433 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.860606880615, Press = -0.0313026036221984 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 311.63296 -1913.05 0 -1832.5268 6.1631813 90739.982 140000 314.50749 -1914.7121 0 -1833.4461 -11.072037 90750.247 Loop time of 277.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.084 hours/ns, 3.604 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.91 | 271.91 | 271.91 | 0.0 | 97.99 Neigh | 3.6045 | 3.6045 | 3.6045 | 0.0 | 1.30 Comm | 0.53062 | 0.53062 | 0.53062 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.102 | 1.102 | 1.102 | 0.0 | 0.40 Other | | 0.3499 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 531317 ave 531317 max 531317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531317 Ave neighs/atom = 265.659 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.872797602306, Press = -0.0707754476311889 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 314.50749 -1914.7121 0 -1833.4461 -11.072037 90750.247 141000 316.43435 -1913.8763 0 -1832.1125 55.528382 90664.545 Loop time of 264.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.399 hours/ns, 3.784 timesteps/s 52.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.42 | 258.42 | 258.42 | 0.0 | 97.80 Neigh | 3.6872 | 3.6872 | 3.6872 | 0.0 | 1.40 Comm | 0.51913 | 0.51913 | 0.51913 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3133 | 1.3133 | 1.3133 | 0.0 | 0.50 Other | | 0.3004 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8697 ave 8697 max 8697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535805 ave 535805 max 535805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535805 Ave neighs/atom = 267.902 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.88254791309, Press = -0.0647349199913704 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 316.43435 -1913.8763 0 -1832.1125 55.528382 90664.545 142000 310.52317 -1914.5922 0 -1834.3558 -63.023481 90834.787 Loop time of 260.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.271 hours/ns, 3.844 timesteps/s 53.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.74 | 254.74 | 254.74 | 0.0 | 97.91 Neigh | 3.4074 | 3.4074 | 3.4074 | 0.0 | 1.31 Comm | 0.62103 | 0.62103 | 0.62103 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2119 | 1.2119 | 1.2119 | 0.0 | 0.47 Other | | 0.1944 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8696 ave 8696 max 8696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 531449 ave 531449 max 531449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531449 Ave neighs/atom = 265.724 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.876268573983, Press = -0.0611819908404515 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 310.52317 -1914.5922 0 -1834.3558 -63.023481 90834.787 143000 321.51884 -1914.9715 0 -1831.8939 -4.1405909 90780.854 Loop time of 269.788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.320 ns/day, 74.941 hours/ns, 3.707 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.3 | 264.3 | 264.3 | 0.0 | 97.97 Neigh | 3.2972 | 3.2972 | 3.2972 | 0.0 | 1.22 Comm | 0.78692 | 0.78692 | 0.78692 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.085 | 1.085 | 1.085 | 0.0 | 0.40 Other | | 0.3168 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8668 ave 8668 max 8668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 534019 ave 534019 max 534019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534019 Ave neighs/atom = 267.01 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.871192311649, Press = 0.0184328631585597 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 321.51884 -1914.9715 0 -1831.8939 -4.1405909 90780.854 144000 308.31282 -1914.2956 0 -1834.6303 42.280791 90629.316 Loop time of 274.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.375 hours/ns, 3.637 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.2 | 269.2 | 269.2 | 0.0 | 97.91 Neigh | 3.612 | 3.612 | 3.612 | 0.0 | 1.31 Comm | 0.75057 | 0.75057 | 0.75057 | 0.0 | 0.27 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.0725 | 1.0725 | 1.0725 | 0.0 | 0.39 Other | | 0.3168 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8702 ave 8702 max 8702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535462 ave 535462 max 535462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535462 Ave neighs/atom = 267.731 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.873683210949, Press = 0.0288590067230736 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 308.31282 -1914.2956 0 -1834.6303 42.280791 90629.316 145000 317.1631 -1911.4981 0 -1829.546 -83.281898 90998.701 Loop time of 273.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 75.933 hours/ns, 3.658 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.5 | 267.5 | 267.5 | 0.0 | 97.85 Neigh | 3.756 | 3.756 | 3.756 | 0.0 | 1.37 Comm | 0.72613 | 0.72613 | 0.72613 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.93437 | 0.93437 | 0.93437 | 0.0 | 0.34 Other | | 0.4471 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8681 ave 8681 max 8681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532117 ave 532117 max 532117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532117 Ave neighs/atom = 266.058 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.87650608305, Press = 0.0137166411510477 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 317.1631 -1911.4981 0 -1829.546 -83.281898 90998.701 146000 315.9839 -1915.6924 0 -1834.045 24.605347 90662.008 Loop time of 268.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.535 hours/ns, 3.727 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.38 | 262.38 | 262.38 | 0.0 | 97.78 Neigh | 4.0319 | 4.0319 | 4.0319 | 0.0 | 1.50 Comm | 0.47633 | 0.47633 | 0.47633 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0787 | 1.0787 | 1.0787 | 0.0 | 0.40 Other | | 0.3615 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 535190 ave 535190 max 535190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535190 Ave neighs/atom = 267.595 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.887432908342, Press = -0.00501470918753937 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 315.9839 -1915.6924 0 -1834.045 24.605347 90662.008 147000 313.04872 -1911.53 0 -1830.641 -32.540521 90902.819 Loop time of 251.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.343 ns/day, 69.973 hours/ns, 3.970 timesteps/s 56.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.42 | 247.42 | 247.42 | 0.0 | 98.22 Neigh | 3.1406 | 3.1406 | 3.1406 | 0.0 | 1.25 Comm | 0.39372 | 0.39372 | 0.39372 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.85711 | 0.85711 | 0.85711 | 0.0 | 0.34 Other | | 0.08858 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8684 ave 8684 max 8684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532314 ave 532314 max 532314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532314 Ave neighs/atom = 266.157 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.897352335469, Press = -0.0766672200116698 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 313.04872 -1911.53 0 -1830.641 -32.540521 90902.819 148000 314.35015 -1913.025 0 -1831.7998 101.47118 90613.999 Loop time of 251.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.343 ns/day, 69.895 hours/ns, 3.974 timesteps/s 55.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.18 | 246.18 | 246.18 | 0.0 | 97.84 Neigh | 3.4367 | 3.4367 | 3.4367 | 0.0 | 1.37 Comm | 0.79945 | 0.79945 | 0.79945 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.95604 | 0.95604 | 0.95604 | 0.0 | 0.38 Other | | 0.252 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8646 ave 8646 max 8646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 533695 ave 533695 max 533695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533695 Ave neighs/atom = 266.848 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.902528809676, Press = -0.0279954773142325 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 314.35015 -1913.025 0 -1831.7998 101.47118 90613.999 149000 310.59834 -1916.1001 0 -1835.8442 340.53079 90049.561 Loop time of 296.285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.292 ns/day, 82.301 hours/ns, 3.375 timesteps/s 47.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.03 | 290.03 | 290.03 | 0.0 | 97.89 Neigh | 3.7748 | 3.7748 | 3.7748 | 0.0 | 1.27 Comm | 0.76288 | 0.76288 | 0.76288 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.4598 | 1.4598 | 1.4598 | 0.0 | 0.49 Other | | 0.2572 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8701 ave 8701 max 8701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 536034 ave 536034 max 536034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536034 Ave neighs/atom = 268.017 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.908657983566, Press = -0.131217600367027 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 310.59834 -1916.1001 0 -1835.8442 340.53079 90049.561 150000 314.96718 -1912.3074 0 -1830.9227 215.66015 90426.67 Loop time of 293.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.294 ns/day, 81.552 hours/ns, 3.406 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.13 | 287.13 | 287.13 | 0.0 | 97.80 Neigh | 4.0459 | 4.0459 | 4.0459 | 0.0 | 1.38 Comm | 0.8468 | 0.8468 | 0.8468 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2925 | 1.2925 | 1.2925 | 0.0 | 0.44 Other | | 0.2684 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8655 ave 8655 max 8655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 534402 ave 534402 max 534402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534402 Ave neighs/atom = 267.201 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.88763789527, Press = -0.0100320108178515 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 314.96718 -1912.3074 0 -1830.9227 215.66015 90426.67 151000 314.50069 -1915.398 0 -1834.1339 72.074044 90587.003 Loop time of 299.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.289 ns/day, 83.092 hours/ns, 3.343 timesteps/s 46.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.72 | 292.72 | 292.72 | 0.0 | 97.86 Neigh | 3.6737 | 3.6737 | 3.6737 | 0.0 | 1.23 Comm | 0.88551 | 0.88551 | 0.88551 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4961 | 1.4961 | 1.4961 | 0.0 | 0.50 Other | | 0.3539 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8689 ave 8689 max 8689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 533990 ave 533990 max 533990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533990 Ave neighs/atom = 266.995 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.897365633337, Press = -0.00493694878129513 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 314.50069 -1915.398 0 -1834.1339 72.074044 90587.003 152000 315.68757 -1912.7736 0 -1831.2028 -26.312856 90867.699 Loop time of 292.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.295 ns/day, 81.281 hours/ns, 3.418 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.1 | 287.1 | 287.1 | 0.0 | 98.12 Neigh | 4.0735 | 4.0735 | 4.0735 | 0.0 | 1.39 Comm | 0.38413 | 0.38413 | 0.38413 | 0.0 | 0.13 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.94078 | 0.94078 | 0.94078 | 0.0 | 0.32 Other | | 0.1128 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8673 ave 8673 max 8673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 533284 ave 533284 max 533284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533284 Ave neighs/atom = 266.642 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.902225552733, Press = 0.0176757278533426 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 315.68757 -1912.7736 0 -1831.2028 -26.312856 90867.699 153000 314.04656 -1916.4017 0 -1835.2549 -74.373845 90832.931 Loop time of 300.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.287 ns/day, 83.609 hours/ns, 3.322 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.24 | 295.24 | 295.24 | 0.0 | 98.09 Neigh | 3.4634 | 3.4634 | 3.4634 | 0.0 | 1.15 Comm | 0.5165 | 0.5165 | 0.5165 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1962 | 1.1962 | 1.1962 | 0.0 | 0.40 Other | | 0.5746 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8671 ave 8671 max 8671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532294 ave 532294 max 532294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532294 Ave neighs/atom = 266.147 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.899803780249, Press = 0.0141528674368084 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 314.04656 -1916.4017 0 -1835.2549 -74.373845 90832.931 154000 317.00226 -1913.3092 0 -1831.3986 -135.09045 91045.966 Loop time of 295.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.292 ns/day, 82.201 hours/ns, 3.379 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.9 | 289.9 | 289.9 | 0.0 | 97.96 Neigh | 4.0615 | 4.0615 | 4.0615 | 0.0 | 1.37 Comm | 0.79792 | 0.79792 | 0.79792 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.82715 | 0.82715 | 0.82715 | 0.0 | 0.28 Other | | 0.3372 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8613 ave 8613 max 8613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532111 ave 532111 max 532111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532111 Ave neighs/atom = 266.055 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.899170122206, Press = 9.42458948129474e-05 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 317.00226 -1913.3092 0 -1831.3986 -135.09045 91045.966 155000 327.31378 -1912.1492 0 -1827.5742 -79.206052 91038.758 Loop time of 301.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.286 ns/day, 83.817 hours/ns, 3.314 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.25 | 295.25 | 295.25 | 0.0 | 97.85 Neigh | 3.8709 | 3.8709 | 3.8709 | 0.0 | 1.28 Comm | 1.0183 | 1.0183 | 1.0183 | 0.0 | 0.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.1407 | 1.1407 | 1.1407 | 0.0 | 0.38 Other | | 0.4582 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8667 ave 8667 max 8667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532086 ave 532086 max 532086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532086 Ave neighs/atom = 266.043 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.890453138639, Press = -0.000631573689513661 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 327.31378 -1912.1492 0 -1827.5742 -79.206052 91038.758 156000 318.27811 -1914.3312 0 -1832.091 -3.2831681 90788.36 Loop time of 295.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.292 ns/day, 82.166 hours/ns, 3.381 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.56 | 289.56 | 289.56 | 0.0 | 97.89 Neigh | 3.9443 | 3.9443 | 3.9443 | 0.0 | 1.33 Comm | 0.79918 | 0.79918 | 0.79918 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.17 | 1.17 | 1.17 | 0.0 | 0.40 Other | | 0.3264 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8650 ave 8650 max 8650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 533083 ave 533083 max 533083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533083 Ave neighs/atom = 266.541 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.905510796643, Press = -0.0407004926776866 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 318.27811 -1914.3312 0 -1832.091 -3.2831681 90788.36 157000 317.00445 -1914.1292 0 -1832.2181 64.701819 90632.983 Loop time of 297.822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.290 ns/day, 82.728 hours/ns, 3.358 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.5 | 291.5 | 291.5 | 0.0 | 97.88 Neigh | 3.9761 | 3.9761 | 3.9761 | 0.0 | 1.34 Comm | 0.64752 | 0.64752 | 0.64752 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.4598 | 1.4598 | 1.4598 | 0.0 | 0.49 Other | | 0.2437 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8697 ave 8697 max 8697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 534599 ave 534599 max 534599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534599 Ave neighs/atom = 267.3 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.910517708856, Press = -0.0637637122048321 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 317.00445 -1914.1292 0 -1832.2181 64.701819 90632.983 158000 317.06937 -1911.1514 0 -1829.2235 -6.1110191 90895.864 Loop time of 297.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.291 ns/day, 82.545 hours/ns, 3.365 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.81 | 290.81 | 290.81 | 0.0 | 97.86 Neigh | 4.3238 | 4.3238 | 4.3238 | 0.0 | 1.46 Comm | 0.75634 | 0.75634 | 0.75634 | 0.0 | 0.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.0947 | 1.0947 | 1.0947 | 0.0 | 0.37 Other | | 0.1777 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8668 ave 8668 max 8668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 533129 ave 533129 max 533129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533129 Ave neighs/atom = 266.565 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.931860652247, Press = -0.0664655416706253 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 317.06937 -1911.1514 0 -1829.2235 -6.1110191 90895.864 159000 311.26879 -1912.9785 0 -1832.5494 -34.305789 90849.158 Loop time of 302.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.286 ns/day, 83.929 hours/ns, 3.310 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.03 | 296.03 | 296.03 | 0.0 | 97.98 Neigh | 4.09 | 4.09 | 4.09 | 0.0 | 1.35 Comm | 0.58704 | 0.58704 | 0.58704 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0902 | 1.0902 | 1.0902 | 0.0 | 0.36 Other | | 0.3407 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8654 ave 8654 max 8654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532991 ave 532991 max 532991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532991 Ave neighs/atom = 266.495 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.941480410583, Press = -0.0206495006179163 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 311.26879 -1912.9785 0 -1832.5494 -34.305789 90849.158 160000 334.41464 -1911.5792 0 -1825.1695 -168.18407 91259.958 Loop time of 297.441 on 1 procs for 1000 steps with 2000 atoms Performance: 0.290 ns/day, 82.622 hours/ns, 3.362 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.05 | 291.05 | 291.05 | 0.0 | 97.85 Neigh | 3.6053 | 3.6053 | 3.6053 | 0.0 | 1.21 Comm | 0.69686 | 0.69686 | 0.69686 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 1.6198 | 1.6198 | 1.6198 | 0.0 | 0.54 Other | | 0.4707 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8662 ave 8662 max 8662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530534 ave 530534 max 530534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530534 Ave neighs/atom = 265.267 Neighbor list builds = 13 Dangerous builds = 0 90763.3039935779 ALL DONE Total wall time: 19:06:36