LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 Created orthogonal box = (0 0 0) to (61.4384 61.4384 61.4384) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 7 7 7 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) = 7.081 | 7.081 | 7.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -665.89806 0 -524.70373 650.30395 231910.45 1000 257.10752 -488.90372 0 -356.00193 502.8268 286131.75 Loop time of 94.1761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.917 ns/day, 26.160 hours/ns, 10.618 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.542 | 93.542 | 93.542 | 0.0 | 99.33 Neigh | 0.40218 | 0.40218 | 0.40218 | 0.0 | 0.43 Comm | 0.043524 | 0.043524 | 0.043524 | 0.0 | 0.05 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.17184 | 0.17184 | 0.17184 | 0.0 | 0.18 Other | | 0.01619 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 868484 ave 868484 max 868484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868484 Ave neighs/atom = 217.121 Neighbor list builds = 10 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) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 257.10752 -488.90372 0 -356.00193 502.8268 286131.75 2000 269.5269 -399.11387 0 -259.79237 178.66389 339778.81 Loop time of 79.5393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.094 hours/ns, 12.572 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.895 | 78.895 | 78.895 | 0.0 | 99.19 Neigh | 0.33651 | 0.33651 | 0.33651 | 0.0 | 0.42 Comm | 0.08668 | 0.08668 | 0.08668 | 0.0 | 0.11 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18969 | 0.18969 | 0.18969 | 0.0 | 0.24 Other | | 0.03148 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10147 ave 10147 max 10147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 724452 ave 724452 max 724452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 724452 Ave neighs/atom = 181.113 Neighbor list builds = 10 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) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 269.5269 -399.11387 0 -259.79237 178.66389 339778.81 3000 276.74354 -357.29337 0 -214.2415 74.444867 377444.64 Loop time of 72.0725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.199 ns/day, 20.020 hours/ns, 13.875 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.58 | 71.58 | 71.58 | 0.0 | 99.32 Neigh | 0.21056 | 0.21056 | 0.21056 | 0.0 | 0.29 Comm | 0.096429 | 0.096429 | 0.096429 | 0.0 | 0.13 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15781 | 0.15781 | 0.15781 | 0.0 | 0.22 Other | | 0.02803 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9549 ave 9549 max 9549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 647738 ave 647738 max 647738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647738 Ave neighs/atom = 161.935 Neighbor list builds = 8 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) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 276.74354 -357.29337 0 -214.2415 74.444867 377444.64 4000 270.39569 -333.64479 0 -193.8742 41.009978 401720.67 Loop time of 64.5818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.939 hours/ns, 15.484 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.162 | 64.162 | 64.162 | 0.0 | 99.35 Neigh | 0.14617 | 0.14617 | 0.14617 | 0.0 | 0.23 Comm | 0.064319 | 0.064319 | 0.064319 | 0.0 | 0.10 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.19346 | 0.19346 | 0.19346 | 0.0 | 0.30 Other | | 0.01577 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9302 ave 9302 max 9302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 602124 ave 602124 max 602124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602124 Ave neighs/atom = 150.531 Neighbor list builds = 7 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) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 270.39569 -333.64479 0 -193.8742 41.009978 401720.67 5000 273.48191 -318.62755 0 -177.26165 27.686371 420490.41 Loop time of 57.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.853 hours/ns, 17.523 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.679 | 56.679 | 56.679 | 0.0 | 99.32 Neigh | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.28 Comm | 0.034115 | 0.034115 | 0.034115 | 0.0 | 0.06 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 0.29 Other | | 0.02753 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9120 ave 9120 max 9120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574934 ave 574934 max 574934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574934 Ave neighs/atom = 143.733 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 274.498365775316, Press = 22.9126318062444 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 273.48191 -318.62755 0 -177.26165 27.686371 420490.41 60 252.40545 -336.41683 0 -205.9456 48.657064 399777.3 Loop time of 60.3456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.763 hours/ns, 16.571 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.988 | 59.988 | 59.988 | 0.0 | 99.41 Neigh | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.24 Comm | 0.03528 | 0.03528 | 0.03528 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15884 | 0.15884 | 0.15884 | 0.0 | 0.26 Other | | 0.01553 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9265 ave 9265 max 9265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 603872 ave 603872 max 603872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603872 Ave neighs/atom = 150.968 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.868792070231, Press = 12.1140767974979 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 252.40545 -336.41683 0 -205.9456 48.657064 399777.3 7000 257.78492 -331.60137 0 -198.34943 -19.748874 407987.09 Loop time of 58.6101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.281 hours/ns, 17.062 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.238 | 58.238 | 58.238 | 0.0 | 99.36 Neigh | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.26 Comm | 0.035895 | 0.035895 | 0.035895 | 0.0 | 0.06 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.26 Other | | 0.02789 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9100 ave 9100 max 9100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 588493 ave 588493 max 588493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588493 Ave neighs/atom = 147.123 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.013049476393, Press = 7.90899502053829 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 257.78492 -331.60137 0 -198.34943 -19.748874 407987.09 8000 249.22544 -329.12053 0 -200.29308 13.053447 409597.79 Loop time of 59.7579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.599 hours/ns, 16.734 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.395 | 59.395 | 59.395 | 0.0 | 99.39 Neigh | 0.12533 | 0.12533 | 0.12533 | 0.0 | 0.21 Comm | 0.051164 | 0.051164 | 0.051164 | 0.0 | 0.09 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17092 | 0.17092 | 0.17092 | 0.0 | 0.29 Other | | 0.01525 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9127 ave 9127 max 9127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 585584 ave 585584 max 585584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585584 Ave neighs/atom = 146.396 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.011811434339, Press = 5.5741452778107 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 249.22544 -329.12053 0 -200.29308 13.053447 409597.79 9000 253.16229 -326.13613 0 -195.27367 2.7363535 413132.05 Loop time of 57.6797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.498 ns/day, 16.022 hours/ns, 17.337 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.348 | 57.348 | 57.348 | 0.0 | 99.43 Neigh | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.21 Comm | 0.050214 | 0.050214 | 0.050214 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14452 | 0.14452 | 0.14452 | 0.0 | 0.25 Other | | 0.01539 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9085 ave 9085 max 9085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 580508 ave 580508 max 580508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580508 Ave neighs/atom = 145.127 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.039489057493, Press = 5.01261359823469 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 253.16229 -326.13613 0 -195.27367 2.7363535 413132.05 10000 251.27002 -327.01043 0 -197.12611 -9.3405715 412143.31 Loop time of 64.0471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.791 hours/ns, 15.614 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.657 | 63.657 | 63.657 | 0.0 | 99.39 Neigh | 0.12832 | 0.12832 | 0.12832 | 0.0 | 0.20 Comm | 0.051838 | 0.051838 | 0.051838 | 0.0 | 0.08 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19481 | 0.19481 | 0.19481 | 0.0 | 0.30 Other | | 0.01556 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9123 ave 9123 max 9123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 581070 ave 581070 max 581070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581070 Ave neighs/atom = 145.268 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.11536058233, Press = 3.68985939671059 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 251.27002 -327.01043 0 -197.12611 -9.3405715 412143.31 11000 251.55418 -328.28614 0 -198.25494 -2.1877202 410534.37 Loop time of 66.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.542 hours/ns, 14.981 timesteps/s 59.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.369 | 66.369 | 66.369 | 0.0 | 99.43 Neigh | 0.15272 | 0.15272 | 0.15272 | 0.0 | 0.23 Comm | 0.035979 | 0.035979 | 0.035979 | 0.0 | 0.05 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17889 | 0.17889 | 0.17889 | 0.0 | 0.27 Other | | 0.01561 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9147 ave 9147 max 9147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 584859 ave 584859 max 584859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584859 Ave neighs/atom = 146.215 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.133448300519, Press = 3.2564109628506 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 251.55418 -328.28614 0 -198.25494 -2.1877202 410534.37 12000 248.13421 -326.6381 0 -198.37471 17.571935 412259.11 Loop time of 57.3938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.943 hours/ns, 17.423 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.913 | 56.913 | 56.913 | 0.0 | 99.16 Neigh | 0.15477 | 0.15477 | 0.15477 | 0.0 | 0.27 Comm | 0.12396 | 0.12396 | 0.12396 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18549 | 0.18549 | 0.18549 | 0.0 | 0.32 Other | | 0.01661 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9044 ave 9044 max 9044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 581090 ave 581090 max 581090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581090 Ave neighs/atom = 145.273 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.013085750483, Press = 2.76796455384121 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 248.13421 -326.6381 0 -198.37471 17.571935 412259.11 13000 259.67677 -321.74535 0 -187.51548 29.895771 417199.83 Loop time of 56.4332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.676 hours/ns, 17.720 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.049 | 56.049 | 56.049 | 0.0 | 99.32 Neigh | 0.14402 | 0.14402 | 0.14402 | 0.0 | 0.26 Comm | 0.038594 | 0.038594 | 0.038594 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17418 | 0.17418 | 0.17418 | 0.0 | 0.31 Other | | 0.0277 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8981 ave 8981 max 8981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573993 ave 573993 max 573993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573993 Ave neighs/atom = 143.498 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.101509408021, Press = 2.27179988178242 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 259.67677 -321.74535 0 -187.51548 29.895771 417199.83 14000 250.47405 -323.19392 0 -193.72105 0.92889306 417336.08 Loop time of 53.7279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.924 hours/ns, 18.612 timesteps/s 70.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.263 | 53.263 | 53.263 | 0.0 | 99.13 Neigh | 0.15511 | 0.15511 | 0.15511 | 0.0 | 0.29 Comm | 0.058638 | 0.058638 | 0.058638 | 0.0 | 0.11 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23049 | 0.23049 | 0.23049 | 0.0 | 0.43 Other | | 0.02084 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8984 ave 8984 max 8984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 571308 ave 571308 max 571308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571308 Ave neighs/atom = 142.827 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.053535107696, Press = 1.51431526447675 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 250.47405 -323.19392 0 -193.72105 0.92889306 417336.08 15000 256.63465 -321.18223 0 -188.52488 -0.18926381 421514.76 Loop time of 55.4729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.409 hours/ns, 18.027 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.96 | 54.96 | 54.96 | 0.0 | 99.08 Neigh | 0.16463 | 0.16463 | 0.16463 | 0.0 | 0.30 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 0.08 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25083 | 0.25083 | 0.25083 | 0.0 | 0.45 Other | | 0.05397 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8919 ave 8919 max 8919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569095 ave 569095 max 569095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569095 Ave neighs/atom = 142.274 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.032866827559, Press = 2.40261477393068 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 256.63465 -321.18223 0 -188.52488 -0.18926381 421514.76 16000 253.06289 -319.64188 0 -188.8308 5.3960405 421600.93 Loop time of 50.4378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.011 hours/ns, 19.826 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.027 | 50.027 | 50.027 | 0.0 | 99.19 Neigh | 0.11776 | 0.11776 | 0.11776 | 0.0 | 0.23 Comm | 0.064877 | 0.064877 | 0.064877 | 0.0 | 0.13 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18972 | 0.18972 | 0.18972 | 0.0 | 0.38 Other | | 0.03829 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8892 ave 8892 max 8892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 566470 ave 566470 max 566470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566470 Ave neighs/atom = 141.618 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.104600692673, Press = 1.41920143328053 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 253.06289 -319.64188 0 -188.8308 5.3960405 421600.93 17000 257.11802 -319.13974 0 -186.23252 29.564551 420120.2 Loop time of 54.1607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.045 hours/ns, 18.464 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.652 | 53.652 | 53.652 | 0.0 | 99.06 Neigh | 0.1785 | 0.1785 | 0.1785 | 0.0 | 0.33 Comm | 0.061116 | 0.061116 | 0.061116 | 0.0 | 0.11 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.24521 | 0.24521 | 0.24521 | 0.0 | 0.45 Other | | 0.02398 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8966 ave 8966 max 8966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 570709 ave 570709 max 570709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570709 Ave neighs/atom = 142.677 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.157555659177, Press = 1.82973775598428 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 257.11802 -319.13974 0 -186.23252 29.564551 420120.2 18000 248.77572 -318.25602 0 -189.66103 -17.251991 422601.61 Loop time of 56.3554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.533 ns/day, 15.654 hours/ns, 17.745 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.867 | 55.867 | 55.867 | 0.0 | 99.13 Neigh | 0.10428 | 0.10428 | 0.10428 | 0.0 | 0.19 Comm | 0.089061 | 0.089061 | 0.089061 | 0.0 | 0.16 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.23777 | 0.23777 | 0.23777 | 0.0 | 0.42 Other | | 0.05726 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8968 ave 8968 max 8968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 565434 ave 565434 max 565434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565434 Ave neighs/atom = 141.358 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.174576554097, Press = 1.29244286491742 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 248.77572 -318.25602 0 -189.66103 -17.251991 422601.61 19000 253.74197 -318.24411 0 -187.08202 -6.8647407 423065.92 Loop time of 55.5559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.432 hours/ns, 18.000 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.05 | 55.05 | 55.05 | 0.0 | 99.09 Neigh | 0.13585 | 0.13585 | 0.13585 | 0.0 | 0.24 Comm | 0.071935 | 0.071935 | 0.071935 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25471 | 0.25471 | 0.25471 | 0.0 | 0.46 Other | | 0.04344 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8952 ave 8952 max 8952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 564575 ave 564575 max 564575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564575 Ave neighs/atom = 141.144 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.151768557944, Press = 1.17025592055226 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 253.74197 -318.24411 0 -187.08202 -6.8647407 423065.92 20000 253.13319 -316.65268 0 -185.80527 -14.721158 425690.51 Loop time of 55.585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.554 ns/day, 15.440 hours/ns, 17.990 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.073 | 55.073 | 55.073 | 0.0 | 99.08 Neigh | 0.10653 | 0.10653 | 0.10653 | 0.0 | 0.19 Comm | 0.096279 | 0.096279 | 0.096279 | 0.0 | 0.17 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2052 | 0.2052 | 0.2052 | 0.0 | 0.37 Other | | 0.1037 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8937 ave 8937 max 8937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561926 ave 561926 max 561926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561926 Ave neighs/atom = 140.482 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.204621486672, Press = 1.36018278975719 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 253.13319 -316.65268 0 -185.80527 -14.721158 425690.51 21000 246.6536 -317.00692 0 -189.50888 6.7029704 424578.95 Loop time of 57.0365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.843 hours/ns, 17.533 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.264 | 56.264 | 56.264 | 0.0 | 98.65 Neigh | 0.18118 | 0.18118 | 0.18118 | 0.0 | 0.32 Comm | 0.095995 | 0.095995 | 0.095995 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.45677 | 0.45677 | 0.45677 | 0.0 | 0.80 Other | | 0.03798 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8909 ave 8909 max 8909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563259 ave 563259 max 563259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563259 Ave neighs/atom = 140.815 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.251988320176, Press = 1.10685166543518 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 246.6536 -317.00692 0 -189.50888 6.7029704 424578.95 22000 255.67193 -317.04806 0 -184.88835 11.471331 425215.89 Loop time of 50.1094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.919 hours/ns, 19.956 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.722 | 49.722 | 49.722 | 0.0 | 99.23 Neigh | 0.10397 | 0.10397 | 0.10397 | 0.0 | 0.21 Comm | 0.079714 | 0.079714 | 0.079714 | 0.0 | 0.16 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1809 | 0.1809 | 0.1809 | 0.0 | 0.36 Other | | 0.02266 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8900 ave 8900 max 8900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562684 ave 562684 max 562684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562684 Ave neighs/atom = 140.671 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.201036976396, Press = 1.30657186911401 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 255.67193 -317.04806 0 -184.88835 11.471331 425215.89 23000 245.45617 -314.23002 0 -187.35095 -57.110923 430624.82 Loop time of 52.3765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.549 hours/ns, 19.093 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.896 | 51.896 | 51.896 | 0.0 | 99.08 Neigh | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.29 Comm | 0.077402 | 0.077402 | 0.077402 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21843 | 0.21843 | 0.21843 | 0.0 | 0.42 Other | | 0.03434 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8811 ave 8811 max 8811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555094 ave 555094 max 555094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555094 Ave neighs/atom = 138.774 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.168956745777, Press = 1.0136239958666 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 245.45617 -314.23002 0 -187.35095 -57.110923 430624.82 24000 251.55539 -317.25326 0 -187.22143 -22.443313 425496.94 Loop time of 53.2542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.793 hours/ns, 18.778 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.897 | 52.897 | 52.897 | 0.0 | 99.33 Neigh | 0.11854 | 0.11854 | 0.11854 | 0.0 | 0.22 Comm | 0.048665 | 0.048665 | 0.048665 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.28 Other | | 0.03934 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8931 ave 8931 max 8931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562229 ave 562229 max 562229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562229 Ave neighs/atom = 140.557 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.108085540364, Press = 0.939544963190306 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 251.55539 -317.25326 0 -187.22143 -22.443313 425496.94 25000 249.56856 -324.12304 0 -195.11823 1.8375338 416672.34 Loop time of 53.1846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.773 hours/ns, 18.802 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.712 | 52.712 | 52.712 | 0.0 | 99.11 Neigh | 0.17902 | 0.17902 | 0.17902 | 0.0 | 0.34 Comm | 0.075602 | 0.075602 | 0.075602 | 0.0 | 0.14 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17199 | 0.17199 | 0.17199 | 0.0 | 0.32 Other | | 0.04598 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9006 ave 9006 max 9006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575013 ave 575013 max 575013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575013 Ave neighs/atom = 143.753 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.120265622473, Press = 1.00391585095486 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 249.56856 -324.12304 0 -195.11823 1.8375338 416672.34 26000 255.29363 -326.57411 0 -194.60995 41.503285 412253.83 Loop time of 46.6809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.967 hours/ns, 21.422 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.34 | 46.34 | 46.34 | 0.0 | 99.27 Neigh | 0.11692 | 0.11692 | 0.11692 | 0.0 | 0.25 Comm | 0.0452 | 0.0452 | 0.0452 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15801 | 0.15801 | 0.15801 | 0.0 | 0.34 Other | | 0.02109 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9057 ave 9057 max 9057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 580921 ave 580921 max 580921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580921 Ave neighs/atom = 145.23 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.072081848467, Press = 0.680755167201161 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 255.29363 -326.57411 0 -194.60995 41.503285 412253.83 27000 251.80309 -324.66791 0 -194.50804 -27.625337 417205.37 Loop time of 51.8886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.413 hours/ns, 19.272 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.494 | 51.494 | 51.494 | 0.0 | 99.24 Neigh | 0.18263 | 0.18263 | 0.18263 | 0.0 | 0.35 Comm | 0.040922 | 0.040922 | 0.040922 | 0.0 | 0.08 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.29 Other | | 0.01844 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9013 ave 9013 max 9013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575063 ave 575063 max 575063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575063 Ave neighs/atom = 143.766 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.09467214563, Press = 0.900565034586094 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 251.80309 -324.66791 0 -194.50804 -27.625337 417205.37 28000 250.53924 -322.25845 0 -192.75188 24.652858 417375.71 Loop time of 47.5066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.819 ns/day, 13.196 hours/ns, 21.050 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.174 | 47.174 | 47.174 | 0.0 | 99.30 Neigh | 0.097211 | 0.097211 | 0.097211 | 0.0 | 0.20 Comm | 0.068248 | 0.068248 | 0.068248 | 0.0 | 0.14 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.31 Other | | 0.01839 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9054 ave 9054 max 9054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575241 ave 575241 max 575241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575241 Ave neighs/atom = 143.81 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.050996781953, Press = 1.01347278668189 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 250.53924 -322.25845 0 -192.75188 24.652858 417375.71 29000 253.22289 -322.32218 0 -191.4284 12.456618 418281.8 Loop time of 46.1122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.809 hours/ns, 21.686 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.794 | 45.794 | 45.794 | 0.0 | 99.31 Neigh | 0.13412 | 0.13412 | 0.13412 | 0.0 | 0.29 Comm | 0.041725 | 0.041725 | 0.041725 | 0.0 | 0.09 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.27 Other | | 0.01863 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9056 ave 9056 max 9056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 571253 ave 571253 max 571253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571253 Ave neighs/atom = 142.813 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.099879865263, Press = 0.719055917679677 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 253.22289 -322.32218 0 -191.4284 12.456618 418281.8 30000 250.56926 -325.30636 0 -195.78427 -13.999466 416096.8 Loop time of 45.5786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.661 hours/ns, 21.940 timesteps/s 83.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.285 | 45.285 | 45.285 | 0.0 | 99.35 Neigh | 0.076359 | 0.076359 | 0.076359 | 0.0 | 0.17 Comm | 0.040721 | 0.040721 | 0.040721 | 0.0 | 0.09 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1381 | 0.1381 | 0.1381 | 0.0 | 0.30 Other | | 0.03885 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9030 ave 9030 max 9030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 576494 ave 576494 max 576494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576494 Ave neighs/atom = 144.124 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.102688736, Press = 0.910056232126371 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 250.56926 -325.30636 0 -195.78427 -13.999466 416096.8 31000 256.96245 -320.36164 0 -187.53485 11.227355 421175.36 Loop time of 46.1023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.806 hours/ns, 21.691 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.743 | 45.743 | 45.743 | 0.0 | 99.22 Neigh | 0.14151 | 0.14151 | 0.14151 | 0.0 | 0.31 Comm | 0.063029 | 0.063029 | 0.063029 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13189 | 0.13189 | 0.13189 | 0.0 | 0.29 Other | | 0.02242 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8960 ave 8960 max 8960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 566919 ave 566919 max 566919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566919 Ave neighs/atom = 141.73 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.073029132893, Press = 0.613036218425766 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 256.96245 -320.36164 0 -187.53485 11.227355 421175.36 32000 255.79533 -318.80726 0 -186.58376 20.223957 424238.21 Loop time of 44.9355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.923 ns/day, 12.482 hours/ns, 22.254 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.517 | 44.517 | 44.517 | 0.0 | 99.07 Neigh | 0.13846 | 0.13846 | 0.13846 | 0.0 | 0.31 Comm | 0.066476 | 0.066476 | 0.066476 | 0.0 | 0.15 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17577 | 0.17577 | 0.17577 | 0.0 | 0.39 Other | | 0.03741 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8914 ave 8914 max 8914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563565 ave 563565 max 563565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563565 Ave neighs/atom = 140.891 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.09228789089, Press = 0.835795095400029 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 255.79533 -318.80726 0 -186.58376 20.223957 424238.21 33000 254.36248 -312.99752 0 -181.51467 9.8856864 430456.45 Loop time of 46.2321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.842 hours/ns, 21.630 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.863 | 45.863 | 45.863 | 0.0 | 99.20 Neigh | 0.13573 | 0.13573 | 0.13573 | 0.0 | 0.29 Comm | 0.05629 | 0.05629 | 0.05629 | 0.0 | 0.12 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.15233 | 0.15233 | 0.15233 | 0.0 | 0.33 Other | | 0.02507 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 553568 ave 553568 max 553568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553568 Ave neighs/atom = 138.392 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.058696027839, Press = 0.50206604191267 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 254.36248 -312.99752 0 -181.51467 9.8856864 430456.45 34000 258.42086 -314.49085 0 -180.91019 18.281291 429963.44 Loop time of 43.6012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.111 hours/ns, 22.935 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.975 | 41.975 | 41.975 | 0.0 | 96.27 Neigh | 0.10085 | 0.10085 | 0.10085 | 0.0 | 0.23 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.3207 | 1.3207 | 1.3207 | 0.0 | 3.03 Other | | 0.0847 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554152 ave 554152 max 554152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554152 Ave neighs/atom = 138.538 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.062558245657, Press = 0.49203784472816 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 258.42086 -314.49085 0 -180.91019 18.281291 429963.44 35000 257.91221 -313.63507 0 -180.31732 22.439401 429672.46 Loop time of 36.065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.396 ns/day, 10.018 hours/ns, 27.728 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.785 | 35.785 | 35.785 | 0.0 | 99.22 Neigh | 0.077472 | 0.077472 | 0.077472 | 0.0 | 0.21 Comm | 0.03921 | 0.03921 | 0.03921 | 0.0 | 0.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1445 | 0.1445 | 0.1445 | 0.0 | 0.40 Other | | 0.01838 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8840 ave 8840 max 8840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555526 ave 555526 max 555526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555526 Ave neighs/atom = 138.881 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.073482522946, Press = 0.657298696952656 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 257.91221 -313.63507 0 -180.31732 22.439401 429672.46 36000 255.4297 -312.68079 0 -180.64628 9.2370952 431142.13 Loop time of 36.1832 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.051 hours/ns, 27.637 timesteps/s 97.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.911 | 35.911 | 35.911 | 0.0 | 99.25 Neigh | 0.096145 | 0.096145 | 0.096145 | 0.0 | 0.27 Comm | 0.038305 | 0.038305 | 0.038305 | 0.0 | 0.11 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.33 Other | | 0.01838 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8789 ave 8789 max 8789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 553410 ave 553410 max 553410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553410 Ave neighs/atom = 138.352 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.073199725221, Press = 0.520055743863406 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 255.4297 -312.68079 0 -180.64628 9.2370952 431142.13 37000 247.56138 -315.36616 0 -187.39888 -3.8504861 428519.26 Loop time of 32.705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.642 ns/day, 9.085 hours/ns, 30.576 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.459 | 32.459 | 32.459 | 0.0 | 99.25 Neigh | 0.074694 | 0.074694 | 0.074694 | 0.0 | 0.23 Comm | 0.037828 | 0.037828 | 0.037828 | 0.0 | 0.12 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11454 | 0.11454 | 0.11454 | 0.0 | 0.35 Other | | 0.01863 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8805 ave 8805 max 8805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556902 ave 556902 max 556902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556902 Ave neighs/atom = 139.226 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.080790432209, Press = 0.544893259769804 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 247.56138 -315.36616 0 -187.39888 -3.8504861 428519.26 38000 251.4759 -317.42833 0 -187.43759 38.082324 425774.88 Loop time of 32.4057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.666 ns/day, 9.002 hours/ns, 30.859 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.131 | 32.131 | 32.131 | 0.0 | 99.15 Neigh | 0.10734 | 0.10734 | 0.10734 | 0.0 | 0.33 Comm | 0.037056 | 0.037056 | 0.037056 | 0.0 | 0.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11183 | 0.11183 | 0.11183 | 0.0 | 0.35 Other | | 0.01862 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8825 ave 8825 max 8825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562486 ave 562486 max 562486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562486 Ave neighs/atom = 140.621 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.080050679813, Press = 0.439840337148701 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 251.4759 -317.42833 0 -187.43759 38.082324 425774.88 39000 254.40891 -315.67846 0 -184.17161 -23.885854 430249.24 Loop time of 32.7614 on 1 procs for 1000 steps with 4000 atoms Performance: 2.637 ns/day, 9.100 hours/ns, 30.524 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.51 | 32.51 | 32.51 | 0.0 | 99.23 Neigh | 0.080375 | 0.080375 | 0.080375 | 0.0 | 0.25 Comm | 0.038107 | 0.038107 | 0.038107 | 0.0 | 0.12 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.35 Other | | 0.01842 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8844 ave 8844 max 8844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559610 ave 559610 max 559610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559610 Ave neighs/atom = 139.903 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.097507845915, Press = 0.636523012143429 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 254.40891 -315.67846 0 -184.17161 -23.885854 430249.24 40000 251.4002 -314.01941 0 -184.06779 -16.388785 430838.94 Loop time of 32.316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.977 hours/ns, 30.944 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.063 | 32.063 | 32.063 | 0.0 | 99.22 Neigh | 0.083544 | 0.083544 | 0.083544 | 0.0 | 0.26 Comm | 0.038299 | 0.038299 | 0.038299 | 0.0 | 0.12 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11281 | 0.11281 | 0.11281 | 0.0 | 0.35 Other | | 0.01885 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8824 ave 8824 max 8824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554870 ave 554870 max 554870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554870 Ave neighs/atom = 138.718 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.103019227608, Press = 0.460062761140967 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 251.4002 -314.01941 0 -184.06779 -16.388785 430838.94 41000 251.04551 -317.0461 0 -187.27784 -9.3007285 428372.79 Loop time of 32.6204 on 1 procs for 1000 steps with 4000 atoms Performance: 2.649 ns/day, 9.061 hours/ns, 30.656 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.372 | 32.372 | 32.372 | 0.0 | 99.24 Neigh | 0.077629 | 0.077629 | 0.077629 | 0.0 | 0.24 Comm | 0.037903 | 0.037903 | 0.037903 | 0.0 | 0.12 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.35 Other | | 0.01904 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563610 ave 563610 max 563610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563610 Ave neighs/atom = 140.903 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.119080061238, Press = 0.737738300167788 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 251.04551 -317.0461 0 -187.27784 -9.3007285 428372.79 42000 249.35452 -313.08602 0 -184.19184 5.6196606 432504.28 Loop time of 32.4201 on 1 procs for 1000 steps with 4000 atoms Performance: 2.665 ns/day, 9.006 hours/ns, 30.845 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.175 | 32.175 | 32.175 | 0.0 | 99.24 Neigh | 0.07492 | 0.07492 | 0.07492 | 0.0 | 0.23 Comm | 0.03751 | 0.03751 | 0.03751 | 0.0 | 0.12 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.11354 | 0.11354 | 0.11354 | 0.0 | 0.35 Other | | 0.01877 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 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: 551766 ave 551766 max 551766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551766 Ave neighs/atom = 137.941 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.092700166385, Press = 0.46271889750879 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 249.35452 -313.08602 0 -184.19184 5.6196606 432504.28 43000 250.22004 -315.02815 0 -185.68658 -21.289827 431947.4 Loop time of 32.5221 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.034 hours/ns, 30.748 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.256 | 32.256 | 32.256 | 0.0 | 99.18 Neigh | 0.0947 | 0.0947 | 0.0947 | 0.0 | 0.29 Comm | 0.038326 | 0.038326 | 0.038326 | 0.0 | 0.12 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11405 | 0.11405 | 0.11405 | 0.0 | 0.35 Other | | 0.01859 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8782 ave 8782 max 8782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554556 ave 554556 max 554556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554556 Ave neighs/atom = 138.639 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.105489634476, Press = 0.624595665674635 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 250.22004 -315.02815 0 -185.68658 -21.289827 431947.4 44000 249.24587 -308.95851 0 -180.12049 -0.37230241 436420.48 Loop time of 32.1691 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.936 hours/ns, 31.086 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.907 | 31.907 | 31.907 | 0.0 | 99.19 Neigh | 0.091062 | 0.091062 | 0.091062 | 0.0 | 0.28 Comm | 0.038538 | 0.038538 | 0.038538 | 0.0 | 0.12 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.35 Other | | 0.0185 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 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: 548395 ave 548395 max 548395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548395 Ave neighs/atom = 137.099 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.095240754657, Press = 0.421011880491533 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 249.24587 -308.95851 0 -180.12049 -0.37230241 436420.48 45000 247.11498 -307.90141 0 -180.16488 -53.239419 441560.2 Loop time of 32.0041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.700 ns/day, 8.890 hours/ns, 31.246 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.745 | 31.745 | 31.745 | 0.0 | 99.19 Neigh | 0.088901 | 0.088901 | 0.088901 | 0.0 | 0.28 Comm | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.12 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11355 | 0.11355 | 0.11355 | 0.0 | 0.35 Other | | 0.01856 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 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: 544153 ave 544153 max 544153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544153 Ave neighs/atom = 136.038 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.109173859295, Press = 0.50549543306327 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 247.11498 -307.90141 0 -180.16488 -53.239419 441560.2 46000 249.73423 -310.12019 0 -181.02974 -9.1344413 438442.81 Loop time of 31.5999 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.778 hours/ns, 31.646 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.357 | 31.357 | 31.357 | 0.0 | 99.23 Neigh | 0.074426 | 0.074426 | 0.074426 | 0.0 | 0.24 Comm | 0.037428 | 0.037428 | 0.037428 | 0.0 | 0.12 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11225 | 0.11225 | 0.11225 | 0.0 | 0.36 Other | | 0.01867 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8744 ave 8744 max 8744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 547764 ave 547764 max 547764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547764 Ave neighs/atom = 136.941 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.101775275812, Press = 0.428728887242482 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 249.73423 -310.12019 0 -181.02974 -9.1344413 438442.81 47000 255.50059 -309.23526 0 -177.16411 -20.877646 440271.86 Loop time of 31.9478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.874 hours/ns, 31.301 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.683 | 31.683 | 31.683 | 0.0 | 99.17 Neigh | 0.093554 | 0.093554 | 0.093554 | 0.0 | 0.29 Comm | 0.038748 | 0.038748 | 0.038748 | 0.0 | 0.12 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11361 | 0.11361 | 0.11361 | 0.0 | 0.36 Other | | 0.01888 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 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: 547447 ave 547447 max 547447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547447 Ave neighs/atom = 136.862 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.106008421311, Press = 0.612279617230356 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 255.50059 -309.23526 0 -177.16411 -20.877646 440271.86 48000 257.34028 -307.07801 0 -174.0559 21.591604 438346.95 Loop time of 31.9917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.701 ns/day, 8.887 hours/ns, 31.258 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.726 | 31.726 | 31.726 | 0.0 | 99.17 Neigh | 0.094043 | 0.094043 | 0.094043 | 0.0 | 0.29 Comm | 0.039088 | 0.039088 | 0.039088 | 0.0 | 0.12 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11397 | 0.11397 | 0.11397 | 0.0 | 0.36 Other | | 0.01876 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8744 ave 8744 max 8744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 548085 ave 548085 max 548085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548085 Ave neighs/atom = 137.021 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.1215047935, Press = 0.461477574610353 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 257.34028 -307.07801 0 -174.0559 21.591604 438346.95 49000 252.30112 -311.3205 0 -180.9032 -4.0145527 432239.55 Loop time of 32.1555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.687 ns/day, 8.932 hours/ns, 31.099 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.888 | 31.888 | 31.888 | 0.0 | 99.17 Neigh | 0.098269 | 0.098269 | 0.098269 | 0.0 | 0.31 Comm | 0.038554 | 0.038554 | 0.038554 | 0.0 | 0.12 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11244 | 0.11244 | 0.11244 | 0.0 | 0.35 Other | | 0.01841 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8780 ave 8780 max 8780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555483 ave 555483 max 555483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555483 Ave neighs/atom = 138.871 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.117944791156, Press = 0.367114085155962 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 252.30112 -311.3205 0 -180.9032 -4.0145527 432239.55 50000 261.70208 -316.30282 0 -181.02605 17.592082 426442.27 Loop time of 32.8458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.630 ns/day, 9.124 hours/ns, 30.445 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.58 | 32.58 | 32.58 | 0.0 | 99.19 Neigh | 0.092502 | 0.092502 | 0.092502 | 0.0 | 0.28 Comm | 0.039182 | 0.039182 | 0.039182 | 0.0 | 0.12 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.35 Other | | 0.01895 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8896 ave 8896 max 8896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 564539 ave 564539 max 564539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564539 Ave neighs/atom = 141.135 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.126095527264, Press = 0.380668357057226 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 261.70208 -316.30282 0 -181.02605 17.592082 426442.27 51000 251.95489 -315.84905 0 -185.61071 -19.42505 428419.87 Loop time of 33.2314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.600 ns/day, 9.231 hours/ns, 30.092 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.978 | 32.978 | 32.978 | 0.0 | 99.24 Neigh | 0.080235 | 0.080235 | 0.080235 | 0.0 | 0.24 Comm | 0.039931 | 0.039931 | 0.039931 | 0.0 | 0.12 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11416 | 0.11416 | 0.11416 | 0.0 | 0.34 Other | | 0.0186 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8863 ave 8863 max 8863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 562748 ave 562748 max 562748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562748 Ave neighs/atom = 140.687 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.12357359984, Press = 0.409156555388518 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 251.95489 -315.84905 0 -185.61071 -19.42505 428419.87 52000 249.99922 -318.94944 0 -189.72201 0.29030618 422961.42 Loop time of 31.3411 on 1 procs for 1000 steps with 4000 atoms Performance: 2.757 ns/day, 8.706 hours/ns, 31.907 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.075 | 31.075 | 31.075 | 0.0 | 99.15 Neigh | 0.093024 | 0.093024 | 0.093024 | 0.0 | 0.30 Comm | 0.036366 | 0.036366 | 0.036366 | 0.0 | 0.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12025 | 0.12025 | 0.12025 | 0.0 | 0.38 Other | | 0.01653 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8894 ave 8894 max 8894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568074 ave 568074 max 568074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568074 Ave neighs/atom = 142.018 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.138910939183, Press = 0.350842177469591 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 249.99922 -318.94944 0 -189.72201 0.29030618 422961.42 53000 252.19982 -316.69369 0 -186.32875 -52.87731 428443.36 Loop time of 30.1157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.869 ns/day, 8.365 hours/ns, 33.205 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.891 | 29.891 | 29.891 | 0.0 | 99.26 Neigh | 0.085192 | 0.085192 | 0.085192 | 0.0 | 0.28 Comm | 0.029047 | 0.029047 | 0.029047 | 0.0 | 0.10 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.096433 | 0.096433 | 0.096433 | 0.0 | 0.32 Other | | 0.0136 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8842 ave 8842 max 8842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 560535 ave 560535 max 560535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560535 Ave neighs/atom = 140.134 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.146007425841, Press = 0.402649632948993 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 252.19982 -316.69369 0 -186.32875 -52.87731 428443.36 54000 251.79874 -317.97921 0 -187.82159 -0.25559043 424585.64 Loop time of 29.7018 on 1 procs for 1000 steps with 4000 atoms Performance: 2.909 ns/day, 8.251 hours/ns, 33.668 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.478 | 29.478 | 29.478 | 0.0 | 99.25 Neigh | 0.084893 | 0.084893 | 0.084893 | 0.0 | 0.29 Comm | 0.028867 | 0.028867 | 0.028867 | 0.0 | 0.10 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.096728 | 0.096728 | 0.096728 | 0.0 | 0.33 Other | | 0.01356 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567256 ave 567256 max 567256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567256 Ave neighs/atom = 141.814 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.15582080786, Press = 0.397554235157916 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 251.79874 -317.97921 0 -187.82159 -0.25559043 424585.64 55000 256.0945 -319.99445 0 -187.61631 51.604972 421696.1 Loop time of 29.6233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.917 ns/day, 8.229 hours/ns, 33.757 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.395 | 29.395 | 29.395 | 0.0 | 99.23 Neigh | 0.089362 | 0.089362 | 0.089362 | 0.0 | 0.30 Comm | 0.02848 | 0.02848 | 0.02848 | 0.0 | 0.10 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.096671 | 0.096671 | 0.096671 | 0.0 | 0.33 Other | | 0.01358 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8891 ave 8891 max 8891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569627 ave 569627 max 569627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569627 Ave neighs/atom = 142.407 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.152649962127, Press = 0.357307392154065 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 256.0945 -319.99445 0 -187.61631 51.604972 421696.1 56000 249.13554 -317.91913 0 -189.13815 -53.829305 427399.68 Loop time of 29.7138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.908 ns/day, 8.254 hours/ns, 33.654 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.49 | 29.49 | 29.49 | 0.0 | 99.25 Neigh | 0.085144 | 0.085144 | 0.085144 | 0.0 | 0.29 Comm | 0.028875 | 0.028875 | 0.028875 | 0.0 | 0.10 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.096157 | 0.096157 | 0.096157 | 0.0 | 0.32 Other | | 0.01363 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8912 ave 8912 max 8912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561542 ave 561542 max 561542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561542 Ave neighs/atom = 140.386 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.16284069437, Press = 0.302053399507026 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 249.13554 -317.91913 0 -189.13815 -53.829305 427399.68 57000 259.30886 -314.50468 0 -180.46499 16.394319 427130.3 Loop time of 29.6411 on 1 procs for 1000 steps with 4000 atoms Performance: 2.915 ns/day, 8.234 hours/ns, 33.737 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.411 | 29.411 | 29.411 | 0.0 | 99.22 Neigh | 0.090242 | 0.090242 | 0.090242 | 0.0 | 0.30 Comm | 0.029032 | 0.029032 | 0.029032 | 0.0 | 0.10 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.096915 | 0.096915 | 0.096915 | 0.0 | 0.33 Other | | 0.0136 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8925 ave 8925 max 8925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561624 ave 561624 max 561624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561624 Ave neighs/atom = 140.406 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.173298613168, Press = 0.348637485775531 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 259.30886 -314.50468 0 -180.46499 16.394319 427130.3 58000 252.01397 -318.90964 0 -188.64077 50.111513 420509.32 Loop time of 29.81 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.281 hours/ns, 33.546 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.584 | 29.584 | 29.584 | 0.0 | 99.24 Neigh | 0.086515 | 0.086515 | 0.086515 | 0.0 | 0.29 Comm | 0.029223 | 0.029223 | 0.029223 | 0.0 | 0.10 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.096833 | 0.096833 | 0.096833 | 0.0 | 0.32 Other | | 0.01374 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8998 ave 8998 max 8998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569521 ave 569521 max 569521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569521 Ave neighs/atom = 142.38 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.184583760147, Press = 0.370808893161132 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 252.01397 -318.90964 0 -188.64077 50.111513 420509.32 59000 248.02518 -313.6294 0 -185.42238 16.27941 427043.9 Loop time of 29.7012 on 1 procs for 1000 steps with 4000 atoms Performance: 2.909 ns/day, 8.250 hours/ns, 33.669 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.488 | 29.488 | 29.488 | 0.0 | 99.28 Neigh | 0.073718 | 0.073718 | 0.073718 | 0.0 | 0.25 Comm | 0.029083 | 0.029083 | 0.029083 | 0.0 | 0.10 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.096673 | 0.096673 | 0.096673 | 0.0 | 0.33 Other | | 0.01376 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8955 ave 8955 max 8955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563064 ave 563064 max 563064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563064 Ave neighs/atom = 140.766 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.174116048847, Press = 0.363209574382133 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 248.02518 -313.6294 0 -185.42238 16.27941 427043.9 60000 254.41225 -315.99524 0 -184.48667 14.736859 425763.34 Loop time of 29.692 on 1 procs for 1000 steps with 4000 atoms Performance: 2.910 ns/day, 8.248 hours/ns, 33.679 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.467 | 29.467 | 29.467 | 0.0 | 99.24 Neigh | 0.085789 | 0.085789 | 0.085789 | 0.0 | 0.29 Comm | 0.028981 | 0.028981 | 0.028981 | 0.0 | 0.10 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.096192 | 0.096192 | 0.096192 | 0.0 | 0.32 Other | | 0.01431 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8964 ave 8964 max 8964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 564104 ave 564104 max 564104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564104 Ave neighs/atom = 141.026 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.166518497609, Press = 0.330794987899849 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 254.41225 -315.99524 0 -184.48667 14.736859 425763.34 61000 258.37137 -319.31625 0 -185.76116 -6.5698856 424403.77 Loop time of 29.6674 on 1 procs for 1000 steps with 4000 atoms Performance: 2.912 ns/day, 8.241 hours/ns, 33.707 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.437 | 29.437 | 29.437 | 0.0 | 99.22 Neigh | 0.090047 | 0.090047 | 0.090047 | 0.0 | 0.30 Comm | 0.029087 | 0.029087 | 0.029087 | 0.0 | 0.10 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.09704 | 0.09704 | 0.09704 | 0.0 | 0.33 Other | | 0.01381 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8947 ave 8947 max 8947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 566272 ave 566272 max 566272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566272 Ave neighs/atom = 141.568 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.167701011261, Press = 0.340211905158894 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 258.37137 -319.31625 0 -185.76116 -6.5698856 424403.77 62000 251.21288 -317.67518 0 -187.8204 -6.4899066 425019.42 Loop time of 29.6555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.913 ns/day, 8.238 hours/ns, 33.721 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.428 | 29.428 | 29.428 | 0.0 | 99.23 Neigh | 0.087804 | 0.087804 | 0.087804 | 0.0 | 0.30 Comm | 0.028856 | 0.028856 | 0.028856 | 0.0 | 0.10 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.096833 | 0.096833 | 0.096833 | 0.0 | 0.33 Other | | 0.01372 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8916 ave 8916 max 8916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 564341 ave 564341 max 564341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564341 Ave neighs/atom = 141.085 Neighbor list builds = 6 Dangerous builds = 0 423678.639028237 ALL DONE Total wall time: 0:46:40 ion (min/avg/max) = 8.093 | 8.093 | 8.093 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 272.6634 -3.4927651 0 137.45003 1.7374102 84470093 63000 273.39845 -3.0864353 0 138.23632 1.4698625 99779771 Loop time of 0.787616 on 1 procs for 1000 steps with 4000 atoms Performance: 109.698 ns/day, 0.219 hours/ns, 1269.654 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5308 | 0.5308 | 0.5308 | 0.0 | 67.39 Neigh | 0.088074 | 0.088074 | 0.088074 | 0.0 | 11.18 Comm | 0.0065978 | 0.0065978 | 0.0065978 | 0.0 | 0.84 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1538 | 0.1538 | 0.1538 | 0.0 | 19.53 Other | | 0.008336 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2357 ave 2357 max 2357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2357 Ave neighs/atom = 0.58925 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 272.828149543876, Press = 13.4304381051673 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.165 | 8.165 | 8.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 273.39845 -3.0864353 0 138.23632 1.4698625 99779771 64000 274.67885 -2.7209891 0 139.26362 1.2670025 1.179436e+08 Loop time of 0.597234 on 1 procs for 1000 steps with 4000 atoms Performance: 144.667 ns/day, 0.166 hours/ns, 1674.386 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38447 | 0.38447 | 0.38447 | 0.0 | 64.37 Neigh | 0.059221 | 0.059221 | 0.059221 | 0.0 | 9.92 Comm | 0.0070884 | 0.0070884 | 0.0070884 | 0.0 | 1.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 20.29 Other | | 0.02528 | | | 4.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 982 ave 982 max 982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1989 ave 1989 max 1989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1989 Ave neighs/atom = 0.49725 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 272.83811940053, Press = 13.2263316678899 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.282 | 8.282 | 8.282 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 274.67885 -2.7209891 0 139.26362 1.2670025 1.179436e+08 65000 277.82536 -2.3326272 0 141.27845 1.076991 1.3930631e+08 Loop time of 0.503414 on 1 procs for 1000 steps with 4000 atoms Performance: 171.628 ns/day, 0.140 hours/ns, 1986.437 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31398 | 0.31398 | 0.31398 | 0.0 | 62.37 Neigh | 0.060836 | 0.060836 | 0.060836 | 0.0 | 12.08 Comm | 0.0066721 | 0.0066721 | 0.0066721 | 0.0 | 1.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11335 | 0.11335 | 0.11335 | 0.0 | 22.52 Other | | 0.00856 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 943 ave 943 max 943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1692 ave 1692 max 1692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1692 Ave neighs/atom = 0.423 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 272.843739945403, Press = 13.0255183435493 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.412 | 8.412 | 8.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 277.82536 -2.3326272 0 141.27845 1.076991 1.3930631e+08 66000 273.26584 -2.0338713 0 139.22034 0.9113078 1.644928e+08 Loop time of 0.821789 on 1 procs for 1000 steps with 4000 atoms Performance: 105.136 ns/day, 0.228 hours/ns, 1216.857 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52832 | 0.52832 | 0.52832 | 0.0 | 64.29 Neigh | 0.09832 | 0.09832 | 0.09832 | 0.0 | 11.96 Comm | 0.0067334 | 0.0067334 | 0.0067334 | 0.0 | 0.82 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16782 | 0.16782 | 0.16782 | 0.0 | 20.42 Other | | 0.02057 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 882 ave 882 max 882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1447 ave 1447 max 1447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1447 Ave neighs/atom = 0.36175 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 272.849720486771, Press = 12.8284110762527 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.605 | 8.605 | 8.605 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 273.26584 -2.0338713 0 139.22034 0.9113078 1.644928e+08 67000 270.1209 -1.855727 0 137.77282 0.75511366 1.9406558e+08 Loop time of 0.590865 on 1 procs for 1000 steps with 4000 atoms Performance: 146.226 ns/day, 0.164 hours/ns, 1692.434 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34516 | 0.34516 | 0.34516 | 0.0 | 58.42 Neigh | 0.068511 | 0.068511 | 0.068511 | 0.0 | 11.59 Comm | 0.0065787 | 0.0065787 | 0.0065787 | 0.0 | 1.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.16218 | 0.16218 | 0.16218 | 0.0 | 27.45 Other | | 0.008389 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 825 ave 825 max 825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1250 Ave neighs/atom = 0.3125 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 272.846387104753, Press = 12.6352233326751 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.767 | 8.767 | 8.767 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 270.1209 -1.855727 0 137.77282 0.75511366 1.9406558e+08 68000 270.99095 -1.5395 0 138.53879 0.64934158 2.2889101e+08 Loop time of 0.797915 on 1 procs for 1000 steps with 4000 atoms Performance: 108.282 ns/day, 0.222 hours/ns, 1253.266 timesteps/s 60.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50582 | 0.50582 | 0.50582 | 0.0 | 63.39 Neigh | 0.090108 | 0.090108 | 0.090108 | 0.0 | 11.29 Comm | 0.0074618 | 0.0074618 | 0.0074618 | 0.0 | 0.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18598 | 0.18598 | 0.18598 | 0.0 | 23.31 Other | | 0.008525 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 774 ave 774 max 774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1069 ave 1069 max 1069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1069 Ave neighs/atom = 0.26725 Neighbor list builds = 56 Dangerous builds = 0 flag: Temp = 272.85319473505, Press = 12.4461900220805 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.004 | 9.004 | 9.004 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 270.99095 -1.5395 0 138.53879 0.64934158 2.2889101e+08 69000 274.5152 -1.3872956 0 140.51272 0.5557607 2.6982551e+08 Loop time of 0.52888 on 1 procs for 1000 steps with 4000 atoms Performance: 163.364 ns/day, 0.147 hours/ns, 1890.789 timesteps/s 84.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2917 | 0.2917 | 0.2917 | 0.0 | 55.15 Neigh | 0.080194 | 0.080194 | 0.080194 | 0.0 | 15.16 Comm | 0.0060599 | 0.0060599 | 0.0060599 | 0.0 | 1.15 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12724 | 0.12724 | 0.12724 | 0.0 | 24.06 Other | | 0.02367 | | | 4.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 712 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 906 Ave neighs/atom = 0.2265 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 272.848628843971, Press = 12.2613794098578 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.268 | 9.268 | 9.268 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 274.5152 -1.3872956 0 140.51272 0.5557607 2.6982551e+08 70000 276.50851 -1.2017633 0 141.72861 0.47449994 3.1802649e+08 Loop time of 0.426112 on 1 procs for 1000 steps with 4000 atoms Performance: 202.764 ns/day, 0.118 hours/ns, 2346.801 timesteps/s 100.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21577 | 0.21577 | 0.21577 | 0.0 | 50.64 Neigh | 0.087257 | 0.087257 | 0.087257 | 0.0 | 20.48 Comm | 0.0059154 | 0.0059154 | 0.0059154 | 0.0 | 1.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10934 | 0.10934 | 0.10934 | 0.0 | 25.66 Other | | 0.007805 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 674 ave 674 max 674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 754 ave 754 max 754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754 Ave neighs/atom = 0.1885 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 272.855446563361, Press = 12.0808781399103 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.561 | 9.561 | 9.561 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 276.50851 -1.2017633 0 141.72861 0.47449994 3.1802649e+08 71000 269.39449 -1.0495126 0 138.20355 0.39400806 3.7469033e+08 Loop time of 0.874721 on 1 procs for 1000 steps with 4000 atoms Performance: 98.774 ns/day, 0.243 hours/ns, 1143.222 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 | 0.44106 | 0.44106 | 0.44106 | 0.0 | 50.42 Neigh | 0.16554 | 0.16554 | 0.16554 | 0.0 | 18.92 Comm | 0.013256 | 0.013256 | 0.013256 | 0.0 | 1.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23068 | 0.23068 | 0.23068 | 0.0 | 26.37 Other | | 0.02417 | | | 2.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 655 Ave neighs/atom = 0.16375 Neighbor list builds = 65 Dangerous builds = 0 flag: Temp = 272.859645253895, Press = 11.9046696763105 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.884 | 9.884 | 9.884 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 269.39449 -1.0495126 0 138.20355 0.39400806 3.7469033e+08 72000 272.39602 -0.95394499 0 139.85064 0.33861718 4.4076697e+08 Loop time of 0.586093 on 1 procs for 1000 steps with 4000 atoms Performance: 147.417 ns/day, 0.163 hours/ns, 1706.213 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23509 | 0.23509 | 0.23509 | 0.0 | 40.11 Neigh | 0.16843 | 0.16843 | 0.16843 | 0.0 | 28.74 Comm | 0.0058384 | 0.0058384 | 0.0058384 | 0.0 | 1.00 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15264 | 0.15264 | 0.15264 | 0.0 | 26.04 Other | | 0.02408 | | | 4.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 615 ave 615 max 615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 552 ave 552 max 552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552 Ave neighs/atom = 0.138 Neighbor list builds = 67 Dangerous builds = 0 flag: Temp = 272.835959590516, Press = 11.7326997751043 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 272.39602 -0.95394499 0 139.85064 0.33861718 4.4076697e+08 73000 273.47063 -0.86609001 0 140.49397 0.2887123 5.1890929e+08 Loop time of 0.541098 on 1 procs for 1000 steps with 4000 atoms Performance: 159.675 ns/day, 0.150 hours/ns, 1848.094 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24682 | 0.24682 | 0.24682 | 0.0 | 45.61 Neigh | 0.13528 | 0.13528 | 0.13528 | 0.0 | 25.00 Comm | 0.0053756 | 0.0053756 | 0.0053756 | 0.0 | 0.99 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13516 | 0.13516 | 0.13516 | 0.0 | 24.98 Other | | 0.01845 | | | 3.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 484 ave 484 max 484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484 Ave neighs/atom = 0.121 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 272.8342998238, Press = 11.5650190180618 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 273.47063 -0.86609001 0 140.49397 0.2887123 5.1890929e+08 74000 274.7507 -0.79939285 0 141.22235 0.24641658 6.1060698e+08 Loop time of 0.901629 on 1 procs for 1000 steps with 4000 atoms Performance: 95.827 ns/day, 0.250 hours/ns, 1109.104 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31244 | 0.31244 | 0.31244 | 0.0 | 34.65 Neigh | 0.30622 | 0.30622 | 0.30622 | 0.0 | 33.96 Comm | 0.0061517 | 0.0061517 | 0.0061517 | 0.0 | 0.68 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2699 | 0.2699 | 0.2699 | 0.0 | 29.94 Other | | 0.0069 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 565 ave 565 max 565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 401 ave 401 max 401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401 Ave neighs/atom = 0.10025 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 272.835881245024, Press = 11.4015082697953 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.27 | 11.27 | 11.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 274.7507 -0.79939285 0 141.22235 0.24641658 6.1060698e+08 75000 276.47229 -0.60752608 0 142.30413 0.21121948 7.1835048e+08 Loop time of 0.602712 on 1 procs for 1000 steps with 4000 atoms Performance: 143.352 ns/day, 0.167 hours/ns, 1659.167 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23641 | 0.23641 | 0.23641 | 0.0 | 39.22 Neigh | 0.18924 | 0.18924 | 0.18924 | 0.0 | 31.40 Comm | 0.0060413 | 0.0060413 | 0.0060413 | 0.0 | 1.00 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16441 | 0.16441 | 0.16441 | 0.0 | 27.28 Other | | 0.006593 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345 ave 345 max 345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345 Ave neighs/atom = 0.08625 Neighbor list builds = 79 Dangerous builds = 0 flag: Temp = 272.849067156947, Press = 11.242101346791 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12 | 12 | 12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 276.47229 -0.60752608 0 142.30413 0.21121948 7.1835048e+08 76000 265.14044 -0.50555311 0 136.54854 0.17254441 8.4446954e+08 Loop time of 0.636036 on 1 procs for 1000 steps with 4000 atoms Performance: 135.841 ns/day, 0.177 hours/ns, 1572.238 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21436 | 0.21436 | 0.21436 | 0.0 | 33.70 Neigh | 0.24206 | 0.24206 | 0.24206 | 0.0 | 38.06 Comm | 0.0062981 | 0.0062981 | 0.0062981 | 0.0 | 0.99 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16651 | 0.16651 | 0.16651 | 0.0 | 26.18 Other | | 0.006774 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 493 ave 493 max 493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287 Ave neighs/atom = 0.07175 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 272.842343593899, Press = 11.0866881371718 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.68 | 12.68 | 12.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 265.14044 -0.50555311 0 136.54854 0.17254441 8.4446954e+08 77000 273.38827 -0.42957436 0 140.88792 0.15185546 9.9227569e+08 Loop time of 0.615579 on 1 procs for 1000 steps with 4000 atoms Performance: 140.356 ns/day, 0.171 hours/ns, 1624.487 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20207 | 0.20207 | 0.20207 | 0.0 | 32.83 Neigh | 0.25621 | 0.25621 | 0.25621 | 0.0 | 41.62 Comm | 0.0062923 | 0.0062923 | 0.0062923 | 0.0 | 1.02 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14449 | 0.14449 | 0.14449 | 0.0 | 23.47 Other | | 0.006501 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 468 ave 468 max 468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260 Ave neighs/atom = 0.065 Neighbor list builds = 89 Dangerous builds = 0 flag: Temp = 272.839920201891, Press = 10.9351940696707 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.57 | 13.57 | 13.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 273.38827 -0.42957436 0 140.88792 0.15185546 9.9227569e+08 78000 272.82518 -0.36819686 0 140.65823 0.12865255 1.1660261e+09 Loop time of 0.579376 on 1 procs for 1000 steps with 4000 atoms Performance: 149.126 ns/day, 0.161 hours/ns, 1725.995 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17431 | 0.17431 | 0.17431 | 0.0 | 30.09 Neigh | 0.26705 | 0.26705 | 0.26705 | 0.0 | 46.09 Comm | 0.0065746 | 0.0065746 | 0.0065746 | 0.0 | 1.13 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12418 | 0.12418 | 0.12418 | 0.0 | 21.43 Other | | 0.007234 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 441 ave 441 max 441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211 ave 211 max 211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211 Ave neighs/atom = 0.05275 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 272.841271982332, Press = 10.7875147511507 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 272.82518 -0.36819686 0 140.65823 0.12865255 1.1660261e+09 79000 274.44459 -0.34620371 0 141.51731 0.11045213 1.3690087e+09 Loop time of 0.996927 on 1 procs for 1000 steps with 4000 atoms Performance: 86.666 ns/day, 0.277 hours/ns, 1003.082 timesteps/s 53.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2982 | 0.2982 | 0.2982 | 0.0 | 29.91 Neigh | 0.45749 | 0.45749 | 0.45749 | 0.0 | 45.89 Comm | 0.039412 | 0.039412 | 0.039412 | 0.0 | 3.95 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19607 | 0.19607 | 0.19607 | 0.0 | 19.67 Other | | 0.005737 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177 ave 177 max 177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177 Ave neighs/atom = 0.04425 Neighbor list builds = 97 Dangerous builds = 75 flag: Temp = 272.829475751125, Press = 10.6435337798772 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.84 | 15.84 | 15.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 274.44459 -0.34620371 0 141.51731 0.11045213 1.3690087e+09 80000 277.2428 -0.30357358 0 143.00637 0.094940657 1.607424e+09 Loop time of 0.554718 on 1 procs for 1000 steps with 4000 atoms Performance: 155.755 ns/day, 0.154 hours/ns, 1802.718 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1501 | 0.1501 | 0.1501 | 0.0 | 27.06 Neigh | 0.28397 | 0.28397 | 0.28397 | 0.0 | 51.19 Comm | 0.0096982 | 0.0096982 | 0.0096982 | 0.0 | 1.75 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10556 | 0.10556 | 0.10556 | 0.0 | 19.03 Other | | 0.005375 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 393 ave 393 max 393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157 Ave neighs/atom = 0.03925 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.828811868908, Press = 10.5031592810553 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.27 | 17.27 | 17.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 277.2428 -0.30357358 0 143.00637 0.094940657 1.607424e+09 81000 268.64636 -0.23774834 0 138.6286 0.078513221 1.8870819e+09 Loop time of 0.664653 on 1 procs for 1000 steps with 4000 atoms Performance: 129.993 ns/day, 0.185 hours/ns, 1504.544 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15069 | 0.15069 | 0.15069 | 0.0 | 22.67 Neigh | 0.36405 | 0.36405 | 0.36405 | 0.0 | 54.77 Comm | 0.010861 | 0.010861 | 0.010861 | 0.0 | 1.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13362 | 0.13362 | 0.13362 | 0.0 | 20.10 Other | | 0.005409 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 367 ave 367 max 367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135 ave 135 max 135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135 Ave neighs/atom = 0.03375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.831047546248, Press = 10.366277506937 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.85 | 18.85 | 18.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 268.64636 -0.23774834 0 138.6286 0.078513221 1.8870819e+09 82000 271.21475 -0.20707455 0 139.9869 0.067672476 2.2122045e+09 Loop time of 0.636287 on 1 procs for 1000 steps with 4000 atoms Performance: 135.788 ns/day, 0.177 hours/ns, 1571.618 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14551 | 0.14551 | 0.14551 | 0.0 | 22.87 Neigh | 0.37027 | 0.37027 | 0.37027 | 0.0 | 58.19 Comm | 0.010464 | 0.010464 | 0.010464 | 0.0 | 1.64 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10482 | 0.10482 | 0.10482 | 0.0 | 16.47 Other | | 0.005218 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120 Ave neighs/atom = 0.03 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.806133408658, Press = 10.2327736321005 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.85 | 20.85 | 20.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 271.21475 -0.20707455 0 139.9869 0.067672476 2.2122045e+09 83000 274.11669 -0.17998075 0 141.51404 0.058246857 2.5949659e+09 Loop time of 0.990686 on 1 procs for 1000 steps with 4000 atoms Performance: 87.212 ns/day, 0.275 hours/ns, 1009.402 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18144 | 0.18144 | 0.18144 | 0.0 | 18.32 Neigh | 0.64004 | 0.64004 | 0.64004 | 0.0 | 64.61 Comm | 0.00981 | 0.00981 | 0.00981 | 0.0 | 0.99 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1538 | 0.1538 | 0.1538 | 0.0 | 15.52 Other | | 0.005575 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104 Ave neighs/atom = 0.026 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.801649418466, Press = 10.1025561408074 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.08 | 23.08 | 23.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 274.11669 -0.17998075 0 141.51404 0.058246857 2.5949659e+09 84000 274.1154 -0.14788795 0 141.54547 0.049673397 3.0429137e+09 Loop time of 0.961684 on 1 procs for 1000 steps with 4000 atoms Performance: 89.842 ns/day, 0.267 hours/ns, 1039.843 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19704 | 0.19704 | 0.19704 | 0.0 | 20.49 Neigh | 0.61765 | 0.61765 | 0.61765 | 0.0 | 64.23 Comm | 0.010473 | 0.010473 | 0.010473 | 0.0 | 1.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13021 | 0.13021 | 0.13021 | 0.0 | 13.54 Other | | 0.006285 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 302 ave 302 max 302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89 ave 89 max 89 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89 Ave neighs/atom = 0.02225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.800181925025, Press = 9.97551401492997 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.22 | 25.22 | 25.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 274.1154 -0.14788795 0 141.54547 0.049673397 3.0429137e+09 85000 277.17864 -0.16259897 0 143.11418 0.0428545 3.5681029e+09 Loop time of 1.04445 on 1 procs for 1000 steps with 4000 atoms Performance: 82.723 ns/day, 0.290 hours/ns, 957.439 timesteps/s 90.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17642 | 0.17642 | 0.17642 | 0.0 | 16.89 Neigh | 0.71662 | 0.71662 | 0.71662 | 0.0 | 68.61 Comm | 0.013003 | 0.013003 | 0.013003 | 0.0 | 1.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13242 | 0.13242 | 0.13242 | 0.0 | 12.68 Other | | 0.005967 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76 ave 76 max 76 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76 Ave neighs/atom = 0.019 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.808534621639, Press = 9.85154771869535 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28.97 | 28.97 | 28.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 277.17864 -0.16259897 0 143.11418 0.0428545 3.5681029e+09 86000 264.2646 -0.15172231 0 136.44964 0.03483266 4.1828112e+09 Loop time of 1.13171 on 1 procs for 1000 steps with 4000 atoms Performance: 76.345 ns/day, 0.314 hours/ns, 883.617 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17368 | 0.17368 | 0.17368 | 0.0 | 15.35 Neigh | 0.80932 | 0.80932 | 0.80932 | 0.0 | 71.51 Comm | 0.01707 | 0.01707 | 0.01707 | 0.0 | 1.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12536 | 0.12536 | 0.12536 | 0.0 | 11.08 Other | | 0.006261 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 278 ave 278 max 278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61 Ave neighs/atom = 0.01525 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.808910260516, Press = 9.73055505824133 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 32.01 | 32.01 | 32.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 264.2646 -0.15172231 0 136.44964 0.03483266 4.1828112e+09 87000 272.61318 -0.1172399 0 140.7996 0.03069524 4.8978335e+09 Loop time of 1.98191 on 1 procs for 1000 steps with 4000 atoms Performance: 43.594 ns/day, 0.551 hours/ns, 504.563 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24882 | 0.24882 | 0.24882 | 0.0 | 12.55 Neigh | 1.484 | 1.484 | 1.484 | 0.0 | 74.88 Comm | 0.030837 | 0.030837 | 0.030837 | 0.0 | 1.56 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.21247 | 0.21247 | 0.21247 | 0.0 | 10.72 Other | | 0.005749 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50 Ave neighs/atom = 0.0125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.796214129582, Press = 9.61243792049041 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 35.74 | 35.74 | 35.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 272.61318 -0.1172399 0 140.7996 0.03069524 4.8978335e+09 88000 273.51818 -0.098396905 0 141.28625 0.026303049 5.7364354e+09 Loop time of 1.18267 on 1 procs for 1000 steps with 4000 atoms Performance: 73.055 ns/day, 0.329 hours/ns, 845.547 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18497 | 0.18497 | 0.18497 | 0.0 | 15.64 Neigh | 0.86982 | 0.86982 | 0.86982 | 0.0 | 73.55 Comm | 0.013036 | 0.013036 | 0.013036 | 0.0 | 1.10 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10928 | 0.10928 | 0.10928 | 0.0 | 9.24 Other | | 0.005539 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47 ave 47 max 47 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47 Ave neighs/atom = 0.01175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.795040913637, Press = 9.49710637179666 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 41.79 | 41.79 | 41.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 273.51818 -0.098396905 0 141.28625 0.026303049 5.7364354e+09 89000 275.90113 -0.086594422 0 142.52982 0.022652755 6.7184284e+09 Loop time of 2.00822 on 1 procs for 1000 steps with 4000 atoms Performance: 43.023 ns/day, 0.558 hours/ns, 497.952 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23855 | 0.23855 | 0.23855 | 0.0 | 11.88 Neigh | 1.6003 | 1.6003 | 1.6003 | 0.0 | 79.69 Comm | 0.017165 | 0.017165 | 0.017165 | 0.0 | 0.85 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.14655 | 0.14655 | 0.14655 | 0.0 | 7.30 Other | | 0.005597 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37 ave 37 max 37 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37 Ave neighs/atom = 0.00925 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.800650100619, Press = 9.38446900731025 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 45.9 | 45.9 | 45.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 275.90113 -0.086594422 0 142.52982 0.022652755 6.7184284e+09 90000 268.13513 -0.065194504 0 138.53689 0.018801141 7.8673666e+09 Loop time of 1.49689 on 1 procs for 1000 steps with 4000 atoms Performance: 57.720 ns/day, 0.416 hours/ns, 668.054 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17222 | 0.17222 | 0.17222 | 0.0 | 11.51 Neigh | 1.1348 | 1.1348 | 1.1348 | 0.0 | 75.81 Comm | 0.035283 | 0.035283 | 0.035283 | 0.0 | 2.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 9.96 Other | | 0.005484 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 223 ave 223 max 223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35 ave 35 max 35 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35 Ave neighs/atom = 0.00875 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.807948744318, Press = 9.27443716136113 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 52.67 | 52.67 | 52.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 268.13513 -0.065194504 0 138.53689 0.018801141 7.8673666e+09 91000 265.01479 -0.044230397 0 136.94492 0.015885068 9.2036549e+09 Loop time of 1.54615 on 1 procs for 1000 steps with 4000 atoms Performance: 55.881 ns/day, 0.429 hours/ns, 646.767 timesteps/s 85.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1713 | 0.1713 | 0.1713 | 0.0 | 11.08 Neigh | 1.2418 | 1.2418 | 1.2418 | 0.0 | 80.32 Comm | 0.019783 | 0.019783 | 0.019783 | 0.0 | 1.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 6.99 Other | | 0.005158 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 205 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 0.008 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.795427891511, Press = 9.16692483402155 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 60.19 | 60.19 | 60.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 265.01479 -0.044230397 0 136.94492 0.015885068 9.2036549e+09 92000 275.14836 -0.041408061 0 142.1859 0.014114118 1.0768429e+10 Loop time of 2.01859 on 1 procs for 1000 steps with 4000 atoms Performance: 42.802 ns/day, 0.561 hours/ns, 495.395 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17815 | 0.17815 | 0.17815 | 0.0 | 8.83 Neigh | 1.5807 | 1.5807 | 1.5807 | 0.0 | 78.31 Comm | 0.057422 | 0.057422 | 0.057422 | 0.0 | 2.84 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.19696 | 0.19696 | 0.19696 | 0.0 | 9.76 Other | | 0.005297 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 192 ave 192 max 192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 0.0065 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.799336139817, Press = 9.06185278695456 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 68.5 | 68.5 | 68.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 275.14836 -0.041408061 0 142.1859 0.014114118 1.0768429e+10 93000 273.64749 -0.041081143 0 141.4104 0.011986093 1.2598593e+10 Loop time of 2.4564 on 1 procs for 1000 steps with 4000 atoms Performance: 35.173 ns/day, 0.682 hours/ns, 407.100 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16997 | 0.16997 | 0.16997 | 0.0 | 6.92 Neigh | 2.1101 | 2.1101 | 2.1101 | 0.0 | 85.90 Comm | 0.031334 | 0.031334 | 0.031334 | 0.0 | 1.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13951 | 0.13951 | 0.13951 | 0.0 | 5.68 Other | | 0.005459 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 181 ave 181 max 181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25 ave 25 max 25 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25 Ave neighs/atom = 0.00625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.803271698495, Press = 8.95914109079126 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 78.45 | 78.45 | 78.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 273.64749 -0.041081143 0 141.4104 0.011986093 1.2598593e+10 94000 271.60554 -0.031394688 0 140.36458 0.010183255 1.4736172e+10 Loop time of 2.87142 on 1 procs for 1000 steps with 4000 atoms Performance: 30.090 ns/day, 0.798 hours/ns, 348.260 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18072 | 0.18072 | 0.18072 | 0.0 | 6.29 Neigh | 2.4668 | 2.4668 | 2.4668 | 0.0 | 85.91 Comm | 0.029845 | 0.029845 | 0.029845 | 0.0 | 1.04 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18846 | 0.18846 | 0.18846 | 0.0 | 6.56 Other | | 0.005531 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 169 ave 169 max 169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22 ave 22 max 22 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22 Ave neighs/atom = 0.0055 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.808430938026, Press = 8.85871385749666 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 90.3 | 90.3 | 90.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 271.60554 -0.031394688 0 140.36458 0.010183255 1.4736172e+10 95000 273.68027 -0.023963765 0 141.44447 0.0087697025 1.7222552e+10 Loop time of 2.64303 on 1 procs for 1000 steps with 4000 atoms Performance: 32.690 ns/day, 0.734 hours/ns, 378.353 timesteps/s 86.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16489 | 0.16489 | 0.16489 | 0.0 | 6.24 Neigh | 2.3145 | 2.3145 | 2.3145 | 0.0 | 87.57 Comm | 0.038742 | 0.038742 | 0.038742 | 0.0 | 1.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11897 | 0.11897 | 0.11897 | 0.0 | 4.50 Other | | 0.005935 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 158 ave 158 max 158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17 ave 17 max 17 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17 Ave neighs/atom = 0.00425 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.794253952079, Press = 8.76049746105107 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 104.4 | 104.4 | 104.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 273.68027 -0.023963765 0 141.44447 0.0087697025 1.7222552e+10 96000 277.10899 -0.015944209 0 143.22483 0.0076065077 2.0130731e+10 Loop time of 3.23015 on 1 procs for 1000 steps with 4000 atoms Performance: 26.748 ns/day, 0.897 hours/ns, 309.583 timesteps/s 82.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19394 | 0.19394 | 0.19394 | 0.0 | 6.00 Neigh | 2.8198 | 2.8198 | 2.8198 | 0.0 | 87.30 Comm | 0.049934 | 0.049934 | 0.049934 | 0.0 | 1.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15555 | 0.15555 | 0.15555 | 0.0 | 4.82 Other | | 0.01091 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 147 ave 147 max 147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.792347249662, Press = 8.66442270311118 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 121.1 | 121.1 | 121.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 277.10899 -0.015944209 0 143.22483 0.0076065077 2.0130731e+10 97000 268.57386 -0.013532711 0 138.81534 0.0063001597 2.3530752e+10 Loop time of 3.53691 on 1 procs for 1000 steps with 4000 atoms Performance: 24.428 ns/day, 0.982 hours/ns, 282.733 timesteps/s 78.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16643 | 0.16643 | 0.16643 | 0.0 | 4.71 Neigh | 3.1851 | 3.1851 | 3.1851 | 0.0 | 90.05 Comm | 0.053206 | 0.053206 | 0.053206 | 0.0 | 1.50 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.1266 | 0.1266 | 0.1266 | 0.0 | 3.58 Other | | 0.005512 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 137 ave 137 max 137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.794993923701, Press = 8.57042170077464 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 142.1 | 142.1 | 142.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 268.57386 -0.013532711 0 138.81534 0.0063001597 2.3530752e+10 98000 271.03143 -0.0087036262 0 140.09051 0.0054464397 2.7470337e+10 Loop time of 3.89325 on 1 procs for 1000 steps with 4000 atoms Performance: 22.192 ns/day, 1.081 hours/ns, 256.855 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18268 | 0.18268 | 0.18268 | 0.0 | 4.69 Neigh | 3.4724 | 3.4724 | 3.4724 | 0.0 | 89.19 Comm | 0.051497 | 0.051497 | 0.051497 | 0.0 | 1.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18111 | 0.18111 | 0.18111 | 0.0 | 4.65 Other | | 0.005524 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 130 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.775872913828, Press = 8.478428857715 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 161.4 | 161.4 | 161.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 271.03143 -0.0087036262 0 140.09051 0.0054464397 2.7470337e+10 99000 273.71801 -0.0064569091 0 141.48148 0.0047094941 3.2085281e+10 Loop time of 4.69094 on 1 procs for 1000 steps with 4000 atoms Performance: 18.418 ns/day, 1.303 hours/ns, 213.177 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15143 | 0.15143 | 0.15143 | 0.0 | 3.23 Neigh | 4.2315 | 4.2315 | 4.2315 | 0.0 | 90.21 Comm | 0.14147 | 0.14147 | 0.14147 | 0.0 | 3.02 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 3.43 Other | | 0.005497 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 122 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.770797032966, Press = 8.38838249672645 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 189.9 | 189.9 | 189.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 273.71801 -0.0064569091 0 141.48148 0.0047094941 3.2085281e+10 100000 272.8177 -0.0046784767 0 141.01788 0.0040186158 3.7479087e+10 Loop time of 4.79276 on 1 procs for 1000 steps with 4000 atoms Performance: 18.027 ns/day, 1.331 hours/ns, 208.648 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16186 | 0.16186 | 0.16186 | 0.0 | 3.38 Neigh | 4.3824 | 4.3824 | 4.3824 | 0.0 | 91.44 Comm | 0.083587 | 0.083587 | 0.083587 | 0.0 | 1.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14723 | 0.14723 | 0.14723 | 0.0 | 3.07 Other | | 0.01761 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 111 ave 111 max 111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.773650043023, Press = 8.30022231756297 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 215.1 | 215.1 | 215.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 272.8177 -0.0046784767 0 141.01788 0.0040186158 3.7479087e+10 101000 276.95279 -0.0041913543 0 143.15584 0.0034936186 4.3765155e+10 Loop time of 5.09115 on 1 procs for 1000 steps with 4000 atoms Performance: 16.971 ns/day, 1.414 hours/ns, 196.419 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15994 | 0.15994 | 0.15994 | 0.0 | 3.14 Neigh | 4.688 | 4.688 | 4.688 | 0.0 | 92.08 Comm | 0.099623 | 0.099623 | 0.099623 | 0.0 | 1.96 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1295 | 0.1295 | 0.1295 | 0.0 | 2.54 Other | | 0.01408 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.774903773272, Press = 8.21389036932965 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 249.8 | 249.8 | 249.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 276.95279 -0.0041913543 0 143.15584 0.0034936186 4.3765155e+10 102000 270.87995 -0.0051334877 0 140.01578 0.0029261922 5.1105094e+10 Loop time of 6.01017 on 1 procs for 1000 steps with 4000 atoms Performance: 14.376 ns/day, 1.669 hours/ns, 166.385 timesteps/s 82.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14666 | 0.14666 | 0.14666 | 0.0 | 2.44 Neigh | 5.5737 | 5.5737 | 5.5737 | 0.0 | 92.74 Comm | 0.16317 | 0.16317 | 0.16317 | 0.0 | 2.71 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 2.01 Other | | 0.00564 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 103 ave 103 max 103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.780194664549, Press = 8.12933116953575 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 290.1 | 290.1 | 290.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 270.87995 -0.0051334877 0 140.01578 0.0029261922 5.1105094e+10 103000 276.07347 -0.0094563597 0 142.69605 0.0025549937 5.9648148e+10 Loop time of 7.12558 on 1 procs for 1000 steps with 4000 atoms Performance: 12.125 ns/day, 1.979 hours/ns, 140.339 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15181 | 0.15181 | 0.15181 | 0.0 | 2.13 Neigh | 6.6905 | 6.6905 | 6.6905 | 0.0 | 93.89 Comm | 0.14041 | 0.14041 | 0.14041 | 0.0 | 1.97 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13705 | 0.13705 | 0.13705 | 0.0 | 1.92 Other | | 0.005799 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 102 ave 102 max 102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.783552850713, Press = 8.04649122075298 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 336.9 | 336.9 | 336.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 276.07347 -0.0094563597 0 142.69605 0.0025549937 5.9648148e+10 104000 270.74526 -0.016116725 0 139.93517 0.0021486517 6.9609018e+10 Loop time of 8.4775 on 1 procs for 1000 steps with 4000 atoms Performance: 10.192 ns/day, 2.355 hours/ns, 117.959 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16361 | 0.16361 | 0.16361 | 0.0 | 1.93 Neigh | 8.0358 | 8.0358 | 8.0358 | 0.0 | 94.79 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 1.79 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 1.43 Other | | 0.005471 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 102 ave 102 max 102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.783051816239, Press = 7.9653191395624 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 391 | 391 | 391 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 270.74526 -0.016116725 0 139.93517 0.0021486517 6.9609018e+10 105000 272.06041 -0.010999072 0 140.62011 0.0018491265 8.1217933e+10 Loop time of 9.35636 on 1 procs for 1000 steps with 4000 atoms Performance: 9.234 ns/day, 2.599 hours/ns, 106.879 timesteps/s 76.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17448 | 0.17448 | 0.17448 | 0.0 | 1.86 Neigh | 8.841 | 8.841 | 8.841 | 0.0 | 94.49 Comm | 0.19702 | 0.19702 | 0.19702 | 0.0 | 2.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13852 | 0.13852 | 0.13852 | 0.0 | 1.48 Other | | 0.005347 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.785573001054, Press = 7.88576556450391 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 453.5 | 453.5 | 453.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 272.06041 -0.010999072 0 140.62011 0.0018491265 8.1217933e+10 106000 273.57569 -0.0038319143 0 141.41054 0.0015939075 9.4758011e+10 Loop time of 10.5822 on 1 procs for 1000 steps with 4000 atoms Performance: 8.165 ns/day, 2.940 hours/ns, 94.498 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16062 | 0.16062 | 0.16062 | 0.0 | 1.52 Neigh | 10.099 | 10.099 | 10.099 | 0.0 | 95.43 Comm | 0.20267 | 0.20267 | 0.20267 | 0.0 | 1.92 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11464 | 0.11464 | 0.11464 | 0.0 | 1.08 Other | | 0.005722 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 93 ave 93 max 93 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.790105187346, Press = 7.8077829232776 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 534.6 | 534.6 | 534.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 273.57569 -0.0038319143 0 141.41054 0.0015939075 9.4758011e+10 107000 273.01333 -0.0014935112 0 141.12219 0.0013639117 1.1051444e+11 Loop time of 13.4307 on 1 procs for 1000 steps with 4000 atoms Performance: 6.433 ns/day, 3.731 hours/ns, 74.456 timesteps/s 75.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18533 | 0.18533 | 0.18533 | 0.0 | 1.38 Neigh | 12.628 | 12.628 | 12.628 | 0.0 | 94.02 Comm | 0.48836 | 0.48836 | 0.48836 | 0.0 | 3.64 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.92 Other | | 0.005645 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 83 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.788398814506, Press = 7.73132541873191 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 618.2 | 618.2 | 618.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 273.01333 -0.0014935112 0 141.12219 0.0013639117 1.1051444e+11 108000 276.69105 -0.00056699905 0 143.02417 0.0011853273 1.2888034e+11 Loop time of 14.475 on 1 procs for 1000 steps with 4000 atoms Performance: 5.969 ns/day, 4.021 hours/ns, 69.085 timesteps/s 78.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1715 | 0.1715 | 0.1715 | 0.0 | 1.18 Neigh | 13.893 | 13.893 | 13.893 | 0.0 | 95.98 Comm | 0.27822 | 0.27822 | 0.27822 | 0.0 | 1.92 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.88 Other | | 0.005513 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 76 ave 76 max 76 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.791025062623, Press = 7.65634907071639 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 721.4 | 721.4 | 721.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 276.69105 -0.00056699905 0 143.02417 0.0011853273 1.2888034e+11 109000 270.23353 -0.00020694504 0 139.68657 0.00099290337 1.5026758e+11 Loop time of 16.2448 on 1 procs for 1000 steps with 4000 atoms Performance: 5.319 ns/day, 4.512 hours/ns, 61.558 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.92 Neigh | 15.634 | 15.634 | 15.634 | 0.0 | 96.24 Comm | 0.31045 | 0.31045 | 0.31045 | 0.0 | 1.91 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14174 | 0.14174 | 0.14174 | 0.0 | 0.87 Other | | 0.009899 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 69 ave 69 max 69 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.791450134129, Press = 7.58281145319171 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 839.7 | 839.7 | 839.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 270.23353 -0.00020694504 0 139.68657 0.00099290337 1.5026758e+11 110000 270.19164 -8.0107374e-05 0 139.66504 0.00085138227 1.7521898e+11 Loop time of 18.4407 on 1 procs for 1000 steps with 4000 atoms Performance: 4.685 ns/day, 5.122 hours/ns, 54.228 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15881 | 0.15881 | 0.15881 | 0.0 | 0.86 Neigh | 17.711 | 17.711 | 17.711 | 0.0 | 96.04 Comm | 0.39522 | 0.39522 | 0.39522 | 0.0 | 2.14 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17001 | 0.17001 | 0.17001 | 0.0 | 0.92 Other | | 0.005708 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 66 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.799292745108, Press = 7.51067177808474 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 965.9 | 965.9 | 965.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 270.19164 -8.0107374e-05 0 139.66504 0.00085138227 1.7521898e+11 111000 270.9319 -5.1198073e-05 0 140.04772 0.00073244127 2.0423099e+11 Loop time of 24.0844 on 1 procs for 1000 steps with 4000 atoms Performance: 3.587 ns/day, 6.690 hours/ns, 41.521 timesteps/s 71.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1938 | 0.1938 | 0.1938 | 0.0 | 0.80 Neigh | 23.247 | 23.247 | 23.247 | 0.0 | 96.52 Comm | 0.42812 | 0.42812 | 0.42812 | 0.0 | 1.78 Output | 0.005513 | 0.005513 | 0.005513 | 0.0 | 0.02 Modify | 0.19549 | 0.19549 | 0.19549 | 0.0 | 0.81 Other | | 0.01456 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 65 ave 65 max 65 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.802937021629, Press = 7.43989068484827 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1124 | 1124 | 1124 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 270.9319 -5.1198073e-05 0 140.04772 0.00073244127 2.0423099e+11 112000 273.14478 -5.6284594e-05 0 141.19157 0.00063360882 2.3801599e+11 Loop time of 25.9234 on 1 procs for 1000 steps with 4000 atoms Performance: 3.333 ns/day, 7.201 hours/ns, 38.575 timesteps/s 85.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24093 | 0.24093 | 0.24093 | 0.0 | 0.93 Neigh | 24.11 | 24.11 | 24.11 | 0.0 | 93.01 Comm | 0.57831 | 0.57831 | 0.57831 | 0.0 | 2.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.93689 | 0.93689 | 0.93689 | 0.0 | 3.61 Other | | 0.05676 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 62 ave 62 max 62 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.809586047147, Press = 7.3704303175184 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1316 | 1316 | 1316 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 273.14478 -5.6284594e-05 0 141.19157 0.00063360882 2.3801599e+11 113000 274.22179 -4.8767248e-05 0 141.7483 0.00054597576 2.7730845e+11 Loop time of 28.2839 on 1 procs for 1000 steps with 4000 atoms Performance: 3.055 ns/day, 7.857 hours/ns, 35.356 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.55 Neigh | 27.364 | 27.364 | 27.364 | 0.0 | 96.75 Comm | 0.63422 | 0.63422 | 0.63422 | 0.0 | 2.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12581 | 0.12581 | 0.12581 | 0.0 | 0.44 Other | | 0.005701 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 62 ave 62 max 62 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.808557983357, Press = 7.30225414803806 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1528 | 1528 | 1528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 274.22179 -4.8767248e-05 0 141.7483 0.00054597576 2.7730845e+11 114000 276.40924 -1.8626418e-05 0 142.87905 0.00047233708 3.2309878e+11 Loop time of 28.7305 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.981 hours/ns, 34.806 timesteps/s 92.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13765 | 0.13765 | 0.13765 | 0.0 | 0.48 Neigh | 27.891 | 27.891 | 27.891 | 0.0 | 97.08 Comm | 0.5854 | 0.5854 | 0.5854 | 0.0 | 2.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.39 Other | | 0.005172 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.813137912776, Press = 7.23532701944283 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1769 | 1769 | 1769 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 276.40924 -1.8626418e-05 0 142.87905 0.00047233708 3.2309878e+11 115000 268.46083 0 0 138.77044 0.0003937486 3.764411e+11 Loop time of 32.1822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.685 ns/day, 8.939 hours/ns, 31.073 timesteps/s 90.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13213 | 0.13213 | 0.13213 | 0.0 | 0.41 Neigh | 31.234 | 31.234 | 31.234 | 0.0 | 97.05 Comm | 0.70367 | 0.70367 | 0.70367 | 0.0 | 2.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10729 | 0.10729 | 0.10729 | 0.0 | 0.33 Other | | 0.004946 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.819380637275, Press = 7.16961499612198 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2057 | 2057 | 2057 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 268.46083 0 0 138.77044 0.0003937486 3.764411e+11 116000 274.86636 0 0 142.08153 0.00034611939 4.3846083e+11 Loop time of 37.5164 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.421 hours/ns, 26.655 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13502 | 0.13502 | 0.13502 | 0.0 | 0.36 Neigh | 36.436 | 36.436 | 36.436 | 0.0 | 97.12 Comm | 0.83078 | 0.83078 | 0.83078 | 0.0 | 2.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10957 | 0.10957 | 0.10957 | 0.0 | 0.29 Other | | 0.005133 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 57 ave 57 max 57 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.826116792003, Press = 7.10508535608865 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2392 | 2392 | 2392 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 274.86636 0 0 142.08153 0.00034611939 4.3846083e+11 117000 272.51387 0 0 140.86551 0.00029471394 5.1053213e+11 Loop time of 44.179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.272 hours/ns, 22.635 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.29 Neigh | 42.993 | 42.993 | 42.993 | 0.0 | 97.32 Comm | 0.94696 | 0.94696 | 0.94696 | 0.0 | 2.14 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10486 | 0.10486 | 0.10486 | 0.0 | 0.24 Other | | 0.004928 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 53 ave 53 max 53 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.826973150427, Press = 7.04170652742444 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2788 | 2788 | 2788 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 272.51387 0 0 140.86551 0.00029471394 5.1053213e+11 118000 270.90374 0 0 140.03321 0.00025169353 5.9426218e+11 Loop time of 51.8235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.395 hours/ns, 19.296 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.25 Neigh | 50.44 | 50.44 | 50.44 | 0.0 | 97.33 Comm | 1.1415 | 1.1415 | 1.1415 | 0.0 | 2.20 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10563 | 0.10563 | 0.10563 | 0.0 | 0.20 Other | | 0.00493 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.82326909344, Press = 6.97944805437599 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3247 | 3247 | 3247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 270.90374 0 0 140.03321 0.00025169353 5.9426218e+11 119000 274.80591 0 0 142.05029 0.00021935156 6.9170433e+11 Loop time of 61.3114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.031 hours/ns, 16.310 timesteps/s 87.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12889 | 0.12889 | 0.12889 | 0.0 | 0.21 Neigh | 59.818 | 59.818 | 59.818 | 0.0 | 97.56 Comm | 1.2553 | 1.2553 | 1.2553 | 0.0 | 2.05 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10436 | 0.10436 | 0.10436 | 0.0 | 0.17 Other | | 0.004893 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.824524360635, Press = 6.91828054469422 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3777 | 3777 | 3777 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 274.80591 0 0 142.05029 0.00021935156 6.9170433e+11 120000 272.64354 0 0 140.93253 0.00018700452 8.0496735e+11 Loop time of 72.2372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.066 hours/ns, 13.843 timesteps/s 86.9% CPU use wi