LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.46879 4.46879 4.46879 Created orthogonal box = (0 0 0) to (44.6879 44.6879 44.6879) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.4682 ghost atom cutoff = 16.4682 binsize = 8.2341, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.451 | 5.451 | 5.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -8784.5696 0 -8719.1579 782.8962 89242.017 1000 275.6183 -8826.6306 0 -8755.4134 1478.3403 89187.162 Loop time of 14.745 on 1 procs for 1000 steps with 2000 atoms Performance: 5.860 ns/day, 4.096 hours/ns, 67.819 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.453 | 14.453 | 14.453 | 0.0 | 98.02 Neigh | 0.094289 | 0.094289 | 0.094289 | 0.0 | 0.64 Comm | 0.044636 | 0.044636 | 0.044636 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12458 | 0.12458 | 0.12458 | 0.0 | 0.84 Other | | 0.02811 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8683 ave 8683 max 8683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 565847 ave 565847 max 565847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565847 Ave neighs/atom = 282.923 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 275.6183 -8826.6306 0 -8755.4134 1478.3403 89187.162 2000 258.0899 -8904.4714 0 -8837.7832 -214.68902 88889.994 Loop time of 14.8118 on 1 procs for 1000 steps with 2000 atoms Performance: 5.833 ns/day, 4.114 hours/ns, 67.514 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.457 | 14.457 | 14.457 | 0.0 | 97.60 Neigh | 0.1859 | 0.1859 | 0.1859 | 0.0 | 1.26 Comm | 0.053525 | 0.053525 | 0.053525 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.083256 | 0.083256 | 0.083256 | 0.0 | 0.56 Other | | 0.03209 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8523 ave 8523 max 8523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568230 ave 568230 max 568230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568230 Ave neighs/atom = 284.115 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 258.0899 -8904.4714 0 -8837.7832 -214.68902 88889.994 3000 260.3642 -8902.1384 0 -8834.8627 -406.26367 88929.619 Loop time of 14.8788 on 1 procs for 1000 steps with 2000 atoms Performance: 5.807 ns/day, 4.133 hours/ns, 67.210 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.7 | 14.7 | 14.7 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03278 | 0.03278 | 0.03278 | 0.0 | 0.22 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13353 | 0.13353 | 0.13353 | 0.0 | 0.90 Other | | 0.01258 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512 ave 8512 max 8512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568395 ave 568395 max 568395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568395 Ave neighs/atom = 284.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 260.3642 -8902.1384 0 -8834.8627 -406.26367 88929.619 4000 250.75419 -8904.8951 0 -8840.1024 128.58387 88866.975 Loop time of 13.89 on 1 procs for 1000 steps with 2000 atoms Performance: 6.220 ns/day, 3.858 hours/ns, 71.994 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.655 | 13.655 | 13.655 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096214 | 0.096214 | 0.096214 | 0.0 | 0.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.82 Other | | 0.02464 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8499 ave 8499 max 8499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567500 ave 567500 max 567500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567500 Ave neighs/atom = 283.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 250.75419 -8904.8951 0 -8840.1024 128.58387 88866.975 5000 258.46135 -8904.6432 0 -8837.8591 -1153.6657 88957.985 Loop time of 13.8466 on 1 procs for 1000 steps with 2000 atoms Performance: 6.240 ns/day, 3.846 hours/ns, 72.220 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.595 | 13.595 | 13.595 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066912 | 0.066912 | 0.066912 | 0.0 | 0.48 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17213 | 0.17213 | 0.17213 | 0.0 | 1.24 Other | | 0.01234 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568148 ave 568148 max 568148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568148 Ave neighs/atom = 284.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.9154546984, Press = -119.835692592851 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 258.46135 -8904.6432 0 -8837.8591 -1153.6657 88957.985 6000 258.61979 -8904.0961 0 -8837.271 47.827871 88881.395 Loop time of 13.7689 on 1 procs for 1000 steps with 2000 atoms Performance: 6.275 ns/day, 3.825 hours/ns, 72.627 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.554 | 13.554 | 13.554 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047269 | 0.047269 | 0.047269 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13951 | 0.13951 | 0.13951 | 0.0 | 1.01 Other | | 0.02789 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8495 ave 8495 max 8495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567670 ave 567670 max 567670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567670 Ave neighs/atom = 283.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.110752090734, Press = -23.2090796819975 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 258.61979 -8904.0961 0 -8837.271 47.827871 88881.395 7000 259.68368 -8903.3084 0 -8836.2085 589.20703 88851.463 Loop time of 13.7342 on 1 procs for 1000 steps with 2000 atoms Performance: 6.291 ns/day, 3.815 hours/ns, 72.811 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.507 | 13.507 | 13.507 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080697 | 0.080697 | 0.080697 | 0.0 | 0.59 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.83 Other | | 0.03267 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8524 ave 8524 max 8524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568077 ave 568077 max 568077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568077 Ave neighs/atom = 284.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929213460641, Press = -2.27184711728915 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 259.68368 -8903.3084 0 -8836.2085 589.20703 88851.463 8000 253.3874 -8903.3375 0 -8837.8645 491.26012 88856.748 Loop time of 13.7722 on 1 procs for 1000 steps with 2000 atoms Performance: 6.274 ns/day, 3.826 hours/ns, 72.610 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.595 | 13.595 | 13.595 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039909 | 0.039909 | 0.039909 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12487 | 0.12487 | 0.12487 | 0.0 | 0.91 Other | | 0.01206 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568260 ave 568260 max 568260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568260 Ave neighs/atom = 284.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903744000815, Press = -0.33923502389147 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 253.3874 -8903.3375 0 -8837.8645 491.26012 88856.748 9000 260.08414 -8904.5127 0 -8837.3093 353.54055 88853.244 Loop time of 13.9692 on 1 procs for 1000 steps with 2000 atoms Performance: 6.185 ns/day, 3.880 hours/ns, 71.586 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.716 | 13.716 | 13.716 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091653 | 0.091653 | 0.091653 | 0.0 | 0.66 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 1.07 Other | | 0.01249 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8521 ave 8521 max 8521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568204 ave 568204 max 568204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568204 Ave neighs/atom = 284.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.00442292329, Press = 1.23972792994059 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 260.08414 -8904.5127 0 -8837.3093 353.54055 88853.244 10000 263.57453 -8904.0304 0 -8835.9251 -62.270565 88892.254 Loop time of 13.8276 on 1 procs for 1000 steps with 2000 atoms Performance: 6.248 ns/day, 3.841 hours/ns, 72.319 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.666 | 13.666 | 13.666 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03201 | 0.03201 | 0.03201 | 0.0 | 0.23 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11733 | 0.11733 | 0.11733 | 0.0 | 0.85 Other | | 0.01238 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8517 ave 8517 max 8517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568056 ave 568056 max 568056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568056 Ave neighs/atom = 284.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.183172286464, Press = -0.94497905121277 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 263.57453 -8904.0304 0 -8835.9251 -62.270565 88892.254 11000 253.2166 -8903.5776 0 -8838.1487 329.55607 88868.018 Loop time of 13.8716 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.090 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.653 | 13.653 | 13.653 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037867 | 0.037867 | 0.037867 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14095 | 0.14095 | 0.14095 | 0.0 | 1.02 Other | | 0.04009 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567983 ave 567983 max 567983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567983 Ave neighs/atom = 283.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.009936216361, Press = 0.564845712269962 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 253.2166 -8903.5776 0 -8838.1487 329.55607 88868.018 12000 243.48963 -8906.0869 0 -8843.1713 139.92454 88863.484 Loop time of 12.4894 on 1 procs for 1000 steps with 2000 atoms Performance: 6.918 ns/day, 3.469 hours/ns, 80.068 timesteps/s 54.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.287 | 12.287 | 12.287 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066078 | 0.066078 | 0.066078 | 0.0 | 0.53 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.12422 | 0.12422 | 0.12422 | 0.0 | 0.99 Other | | 0.0121 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568140 ave 568140 max 568140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568140 Ave neighs/atom = 284.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.763441376361, Press = -1.08362112928349 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 243.48963 -8906.0869 0 -8843.1713 139.92454 88863.484 13000 259.30961 -8904.1303 0 -8837.127 509.37862 88849.576 Loop time of 12.1683 on 1 procs for 1000 steps with 2000 atoms Performance: 7.100 ns/day, 3.380 hours/ns, 82.181 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.99 | 11.99 | 11.99 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029725 | 0.029725 | 0.029725 | 0.0 | 0.24 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11665 | 0.11665 | 0.11665 | 0.0 | 0.96 Other | | 0.03172 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503 ave 8503 max 8503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568174 ave 568174 max 568174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568174 Ave neighs/atom = 284.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.652595767949, Press = -0.269585063044511 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 259.30961 -8904.1303 0 -8837.127 509.37862 88849.576 14000 248.3785 -8904.3616 0 -8840.1828 -134.43031 88889.724 Loop time of 12.9473 on 1 procs for 1000 steps with 2000 atoms Performance: 6.673 ns/day, 3.596 hours/ns, 77.236 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030057 | 0.030057 | 0.030057 | 0.0 | 0.23 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.060468 | 0.060468 | 0.060468 | 0.0 | 0.47 Other | | 0.01176 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8509 ave 8509 max 8509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568233 ave 568233 max 568233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568233 Ave neighs/atom = 284.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.548568784972, Press = 0.0547600116526113 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 248.3785 -8904.3616 0 -8840.1828 -134.43031 88889.724 15000 247.22272 -8902.7002 0 -8838.8201 -916.14774 88955.952 Loop time of 12.7872 on 1 procs for 1000 steps with 2000 atoms Performance: 6.757 ns/day, 3.552 hours/ns, 78.203 timesteps/s 54.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.597 | 12.597 | 12.597 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032469 | 0.032469 | 0.032469 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14291 | 0.14291 | 0.14291 | 0.0 | 1.12 Other | | 0.01529 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8499 ave 8499 max 8499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567917 ave 567917 max 567917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567917 Ave neighs/atom = 283.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.633584339487, Press = 0.491148057787635 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 247.22272 -8902.7002 0 -8838.8201 -916.14774 88955.952 16000 249.61746 -8905.1303 0 -8840.6314 -1330.7876 88972.574 Loop time of 10.5848 on 1 procs for 1000 steps with 2000 atoms Performance: 8.163 ns/day, 2.940 hours/ns, 94.475 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.439 | 10.439 | 10.439 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066916 | 0.066916 | 0.066916 | 0.0 | 0.63 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.066279 | 0.066279 | 0.066279 | 0.0 | 0.63 Other | | 0.0125 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567128 ave 567128 max 567128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567128 Ave neighs/atom = 283.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.642887863578, Press = -0.260185185510121 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 249.61746 -8905.1303 0 -8840.6314 -1330.7876 88972.574 17000 256.51772 -8903.5322 0 -8837.2503 -1312.4473 88977.417 Loop time of 12.0798 on 1 procs for 1000 steps with 2000 atoms Performance: 7.152 ns/day, 3.356 hours/ns, 82.783 timesteps/s 52.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.841 | 11.841 | 11.841 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057003 | 0.057003 | 0.057003 | 0.0 | 0.47 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.14251 | 0.14251 | 0.14251 | 0.0 | 1.18 Other | | 0.0397 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8511 ave 8511 max 8511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567191 ave 567191 max 567191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567191 Ave neighs/atom = 283.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.710001243771, Press = -0.420137376832832 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 256.51772 -8903.5322 0 -8837.2503 -1312.4473 88977.417 18000 247.79178 -8903.4655 0 -8839.4383 -51.630571 88892.314 Loop time of 11.11 on 1 procs for 1000 steps with 2000 atoms Performance: 7.777 ns/day, 3.086 hours/ns, 90.009 timesteps/s 56.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029421 | 0.029421 | 0.029421 | 0.0 | 0.26 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.12405 | 0.12405 | 0.12405 | 0.0 | 1.12 Other | | 0.01146 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8504 ave 8504 max 8504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 566939 ave 566939 max 566939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566939 Ave neighs/atom = 283.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.747450474126, Press = -1.1631574541863 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 247.79178 -8903.4655 0 -8839.4383 -51.630571 88892.314 19000 245.93107 -8905.9881 0 -8842.4417 757.17265 88818.575 Loop time of 12.5091 on 1 procs for 1000 steps with 2000 atoms Performance: 6.907 ns/day, 3.475 hours/ns, 79.942 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.344 | 12.344 | 12.344 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056872 | 0.056872 | 0.056872 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.083946 | 0.083946 | 0.083946 | 0.0 | 0.67 Other | | 0.024 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8505 ave 8505 max 8505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567919 ave 567919 max 567919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567919 Ave neighs/atom = 283.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.680126368268, Press = -0.0426178587008819 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 PerPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 338.75191 -8893.3929 0 -8805.8625 -1130.4554 89074.413 20000 339.80865 -8895.6418 0 -8807.8382 987.96132 88905.478 Loop time of 14.7989 on 1 procs for 1000 steps with 2000 atoms Performance: 5.838 ns/day, 4.111 hours/ns, 67.572 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.445 | 14.445 | 14.445 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13238 | 0.13238 | 0.13238 | 0.0 | 0.89 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1966 | 0.1966 | 0.1966 | 0.0 | 1.33 Other | | 0.025 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567601 ave 567601 max 567601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567601 Ave neighs/atom = 283.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.451918410013, Press = 0.394536694209146 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 339.80865 -8895.6418 0 -8807.8382 987.96132 88905.478 21000 326.39926 -8895.3212 0 -8810.9826 -1431.5883 89071.057 Loop time of 14.928 on 1 procs for 1000 steps with 2000 atoms Performance: 5.788 ns/day, 4.147 hours/ns, 66.988 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.662 | 14.662 | 14.662 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10717 | 0.10717 | 0.10717 | 0.0 | 0.72 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11397 | 0.11397 | 0.11397 | 0.0 | 0.76 Other | | 0.04449 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569166 ave 569166 max 569166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569166 Ave neighs/atom = 284.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.334262902426, Press = -1.35147328086453 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 326.39926 -8895.3212 0 -8810.9826 -1431.5883 89071.057 22000 330.78156 -8895.3197 0 -8809.8487 298.08909 88956.242 Loop time of 14.6544 on 1 procs for 1000 steps with 2000 atoms Performance: 5.896 ns/day, 4.071 hours/ns, 68.239 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.426 | 14.426 | 14.426 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034378 | 0.034378 | 0.034378 | 0.0 | 0.23 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15262 | 0.15262 | 0.15262 | 0.0 | 1.04 Other | | 0.04089 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567903 ave 567903 max 567903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567903 Ave neighs/atom = 283.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.278482764571, Press = 1.48357230974971 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 330.78156 -8895.3197 0 -8809.8487 298.08909 88956.242 23000 326.17191 -8898.2055 0 -8813.9256 -185.50257 88971.425 Loop time of 14.6271 on 1 procs for 1000 steps with 2000 atoms Performance: 5.907 ns/day, 4.063 hours/ns, 68.366 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.329 | 14.329 | 14.329 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057515 | 0.057515 | 0.057515 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.19633 | 0.19633 | 0.19633 | 0.0 | 1.34 Other | | 0.0438 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8451 ave 8451 max 8451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568455 ave 568455 max 568455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568455 Ave neighs/atom = 284.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.119884069765, Press = 0.132878250273796 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 326.17191 -8898.2055 0 -8813.9256 -185.50257 88971.425 24000 341.30571 -8897.1622 0 -8808.9719 -89.533923 88965.537 Loop time of 14.9488 on 1 procs for 1000 steps with 2000 atoms Performance: 5.780 ns/day, 4.152 hours/ns, 66.895 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.706 | 14.706 | 14.706 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047442 | 0.047442 | 0.047442 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17008 | 0.17008 | 0.17008 | 0.0 | 1.14 Other | | 0.02566 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568872 ave 568872 max 568872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568872 Ave neighs/atom = 284.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.108773751277, Press = 0.739269294286375 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 341.30571 -8897.1622 0 -8808.9719 -89.533923 88965.537 25000 316.97428 -8895.6248 0 -8813.7215 1165.0012 88889.644 Loop time of 14.8707 on 1 procs for 1000 steps with 2000 atoms Performance: 5.810 ns/day, 4.131 hours/ns, 67.246 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.639 | 14.639 | 14.639 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067976 | 0.067976 | 0.067976 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12252 | 0.12252 | 0.12252 | 0.0 | 0.82 Other | | 0.04123 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568645 ave 568645 max 568645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568645 Ave neighs/atom = 284.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.004126379363, Press = -0.386108465288564 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 316.97428 -8895.6248 0 -8813.7215 1165.0012 88889.644 26000 324.24396 -8892.0763 0 -8808.2946 -914.40383 89055.153 Loop time of 14.8333 on 1 procs for 1000 steps with 2000 atoms Performance: 5.825 ns/day, 4.120 hours/ns, 67.416 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.518 | 14.518 | 14.518 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060503 | 0.060503 | 0.060503 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.24198 | 0.24198 | 0.24198 | 0.0 | 1.63 Other | | 0.01257 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569530 ave 569530 max 569530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569530 Ave neighs/atom = 284.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.027279200887, Press = 0.0667137204377726 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 324.24396 -8892.0763 0 -8808.2946 -914.40383 89055.153 27000 330.59177 -8895.6671 0 -8810.2452 1417.7766 88870.64 Loop time of 14.6599 on 1 procs for 1000 steps with 2000 atoms Performance: 5.894 ns/day, 4.072 hours/ns, 68.213 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.453 | 14.453 | 14.453 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049664 | 0.049664 | 0.049664 | 0.0 | 0.34 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11603 | 0.11603 | 0.11603 | 0.0 | 0.79 Other | | 0.04097 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8460 ave 8460 max 8460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568307 ave 568307 max 568307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568307 Ave neighs/atom = 284.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.988115516851, Press = 0.501810948811042 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 330.59177 -8895.6671 0 -8810.2452 1417.7766 88870.64 28000 334.45267 -8893.7614 0 -8807.3419 -1420.7394 89083.069 Loop time of 14.8457 on 1 procs for 1000 steps with 2000 atoms Performance: 5.820 ns/day, 4.124 hours/ns, 67.360 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.564 | 14.564 | 14.564 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075005 | 0.075005 | 0.075005 | 0.0 | 0.51 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.16087 | 0.16087 | 0.16087 | 0.0 | 1.08 Other | | 0.04544 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569701 ave 569701 max 569701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569701 Ave neighs/atom = 284.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.068126058708, Press = -0.485283902557816 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 334.45267 -8893.7614 0 -8807.3419 -1420.7394 89083.069 29000 336.31497 -8894.3326 0 -8807.4318 963.08057 88914.624 Loop time of 14.0924 on 1 procs for 1000 steps with 2000 atoms Performance: 6.131 ns/day, 3.915 hours/ns, 70.960 timesteps/s 51.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.938 | 13.938 | 13.938 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034184 | 0.034184 | 0.034184 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091938 | 0.091938 | 0.091938 | 0.0 | 0.65 Other | | 0.02818 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567624 ave 567624 max 567624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567624 Ave neighs/atom = 283.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.110600680293, Press = 1.51830876381538 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 336.31497 -8894.3326 0 -8807.4318 963.08057 88914.624 30000 322.22292 -8894.4378 0 -8811.1783 811.98576 88922.418 Loop time of 10.6449 on 1 procs for 1000 steps with 2000 atoms Performance: 8.117 ns/day, 2.957 hours/ns, 93.942 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 | 10.485 | 10.485 | 10.485 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04954 | 0.04954 | 0.04954 | 0.0 | 0.47 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.082262 | 0.082262 | 0.082262 | 0.0 | 0.77 Other | | 0.02808 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569625 ave 569625 max 569625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569625 Ave neighs/atom = 284.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.090125427775, Press = -0.00758160668379678 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 322.22292 -8894.4378 0 -8811.1783 811.98576 88922.418 31000 326.71517 -8895.1873 0 -8810.767 -594.96853 89021.751 Loop time of 11.0981 on 1 procs for 1000 steps with 2000 atoms Performance: 7.785 ns/day, 3.083 hours/ns, 90.105 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.921 | 10.921 | 10.921 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062159 | 0.062159 | 0.062159 | 0.0 | 0.56 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.10242 | 0.10242 | 0.10242 | 0.0 | 0.92 Other | | 0.01229 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569285 ave 569285 max 569285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569285 Ave neighs/atom = 284.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.101029564639, Press = 0.0433316505260853 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 326.71517 -8895.1873 0 -8810.767 -594.96853 89021.751 32000 336.2853 -8896.4569 0 -8809.5638 262.57486 88955.709 Loop time of 9.02571 on 1 procs for 1000 steps with 2000 atoms Performance: 9.573 ns/day, 2.507 hours/ns, 110.795 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8675 | 8.8675 | 8.8675 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078946 | 0.078946 | 0.078946 | 0.0 | 0.87 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.066943 | 0.066943 | 0.066943 | 0.0 | 0.74 Other | | 0.01233 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568493 ave 568493 max 568493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568493 Ave neighs/atom = 284.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.009913531895, Press = 0.114689318952951 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 336.2853 -8896.4569 0 -8809.5638 262.57486 88955.709 33000 329.9553 -8896.7003 0 -8811.4429 31.609298 88965.762 Loop time of 11.6104 on 1 procs for 1000 steps with 2000 atoms Performance: 7.442 ns/day, 3.225 hours/ns, 86.130 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.416 | 11.416 | 11.416 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050174 | 0.050174 | 0.050174 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1112 | 0.1112 | 0.1112 | 0.0 | 0.96 Other | | 0.03301 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568952 ave 568952 max 568952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568952 Ave neighs/atom = 284.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.036108590922, Press = -0.317451824442722 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 329.9553 -8896.7003 0 -8811.4429 31.609298 88965.762 34000 333.70613 -8893.4308 0 -8807.2042 -911.58393 89049.22 Loop time of 10.2903 on 1 procs for 1000 steps with 2000 atoms Performance: 8.396 ns/day, 2.858 hours/ns, 97.179 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.099 | 10.099 | 10.099 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05233 | 0.05233 | 0.05233 | 0.0 | 0.51 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.10238 | 0.10238 | 0.10238 | 0.0 | 0.99 Other | | 0.03645 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568889 ave 568889 max 568889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568889 Ave neighs/atom = 284.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.186850197258, Press = 0.297689948246755 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 333.70613 -8893.4308 0 -8807.2042 -911.58393 89049.22 35000 337.26726 -8896.4263 0 -8809.2795 998.23134 88900.162 Loop time of 9.82374 on 1 procs for 1000 steps with 2000 atoms Performance: 8.795 ns/day, 2.729 hours/ns, 101.794 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.613 | 9.613 | 9.613 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05927 | 0.05927 | 0.05927 | 0.0 | 0.60 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.13904 | 0.13904 | 0.13904 | 0.0 | 1.42 Other | | 0.01245 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568164 ave 568164 max 568164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568164 Ave neighs/atom = 284.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.231667975036, Press = 0.902202330165242 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 337.26726 -8896.4263 0 -8809.2795 998.23134 88900.162 36000 331.65866 -8891.6702 0 -8805.9725 979.49393 88936.841 Loop time of 10.5839 on 1 procs for 1000 steps with 2000 atoms Performance: 8.163 ns/day, 2.940 hours/ns, 94.483 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.414 | 10.414 | 10.414 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063164 | 0.063164 | 0.063164 | 0.0 | 0.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.094556 | 0.094556 | 0.094556 | 0.0 | 0.89 Other | | 0.01248 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569014 ave 569014 max 569014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569014 Ave neighs/atom = 284.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.376368699549, Press = -0.247900033988068 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 331.65866 -8891.6702 0 -8805.9725 979.49393 88936.841 37000 335.70366 -8894.0653 0 -8807.3225 -903.61656 89052.605 Loop time of 9.74437 on 1 procs for 1000 steps with 2000 atoms Performance: 8.867 ns/day, 2.707 hours/ns, 102.623 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5896 | 9.5896 | 9.5896 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041081 | 0.041081 | 0.041081 | 0.0 | 0.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.10121 | 0.10121 | 0.10121 | 0.0 | 1.04 Other | | 0.01243 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569166 ave 569166 max 569166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569166 Ave neighs/atom = 284.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.393224556847, Press = -0.22676939495423 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 335.70366 -8894.0653 0 -8807.3225 -903.61656 89052.605 38000 329.20924 -8897.2197 0 -8812.155 -88.49386 88966.829 Loop time of 10.3608 on 1 procs for 1000 steps with 2000 atoms Performance: 8.339 ns/day, 2.878 hours/ns, 96.518 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.21 | 10.21 | 10.21 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038363 | 0.038363 | 0.038363 | 0.0 | 0.37 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.97 Other | | 0.01213 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8448 ave 8448 max 8448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567781 ave 567781 max 567781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567781 Ave neighs/atom = 283.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.35918788065, Press = 0.58456722981098 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 329.20924 -8897.2197 0 -8812.155 -88.49386 88966.829 39000 340.55418 -8897.4511 0 -8809.455 377.76205 88940.343 Loop time of 12.4427 on 1 procs for 1000 steps with 2000 atoms Performance: 6.944 ns/day, 3.456 hours/ns, 80.369 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.188 | 12.188 | 12.188 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060761 | 0.060761 | 0.060761 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13505 | 0.13505 | 0.13505 | 0.0 | 1.09 Other | | 0.05911 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569161 ave 569161 max 569161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569161 Ave neighs/atom = 284.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.341082185742, Press = -0.195378905262393 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 340.55418 -8897.4511 0 -8809.455 377.76205 88940.343 40000 334.24176 -8892.9208 0 -8806.5557 -968.69228 89049.483 Loop time of 12.6419 on 1 procs for 1000 steps with 2000 atoms Performance: 6.834 ns/day, 3.512 hours/ns, 79.102 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.437 | 12.437 | 12.437 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065813 | 0.065813 | 0.065813 | 0.0 | 0.52 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.11159 | 0.11159 | 0.11159 | 0.0 | 0.88 Other | | 0.02751 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8463 ave 8463 max 8463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568856 ave 568856 max 568856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568856 Ave neighs/atom = 284.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.310379956746, Press = -0.381041281787158 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 334.24176 -8892.9208 0 -8806.5557 -968.69228 89049.483 41000 332.90591 -8894.8317 0 -8808.8118 -175.85243 88984.866 Loop time of 12.6714 on 1 procs for 1000 steps with 2000 atoms Performance: 6.818 ns/day, 3.520 hours/ns, 78.918 timesteps/s 52.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.505 | 12.505 | 12.505 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062151 | 0.062151 | 0.062151 | 0.0 | 0.49 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.079082 | 0.079082 | 0.079082 | 0.0 | 0.62 Other | | 0.0252 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568447 ave 568447 max 568447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568447 Ave neighs/atom = 284.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.339114081469, Press = 0.835556232575689 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 332.90591 -8894.8317 0 -8808.8118 -175.85243 88984.866 42000 333.0636 -8895.2717 0 -8809.2111 1080.5367 88902.329 Loop time of 12.397 on 1 procs for 1000 steps with 2000 atoms Performance: 6.969 ns/day, 3.444 hours/ns, 80.664 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.139 | 12.139 | 12.139 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091905 | 0.091905 | 0.091905 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14536 | 0.14536 | 0.14536 | 0.0 | 1.17 Other | | 0.02048 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568618 ave 568618 max 568618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568618 Ave neighs/atom = 284.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.337286349755, Press = -0.0546489040773186 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 333.0636 -8895.2717 0 -8809.2111 1080.5367 88902.329 43000 330.76726 -8894.3783 0 -8808.911 -433.64686 89010.048 Loop time of 13.0618 on 1 procs for 1000 steps with 2000 atoms Performance: 6.615 ns/day, 3.628 hours/ns, 76.559 timesteps/s 51.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.869 | 12.869 | 12.869 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047275 | 0.047275 | 0.047275 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13353 | 0.13353 | 0.13353 | 0.0 | 1.02 Other | | 0.01237 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569485 ave 569485 max 569485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569485 Ave neighs/atom = 284.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.444796348836, Press = -0.0707280212948478 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 330.76726 -8894.3783 0 -8808.911 -433.64686 89010.048 44000 337.71721 -8895.5962 0 -8808.3331 -391.42474 88995.569 Loop time of 12.4892 on 1 procs for 1000 steps with 2000 atoms Performance: 6.918 ns/day, 3.469 hours/ns, 80.069 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.309 | 12.309 | 12.309 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047183 | 0.047183 | 0.047183 | 0.0 | 0.38 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10407 | 0.10407 | 0.10407 | 0.0 | 0.83 Other | | 0.02853 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503 ave 8503 max 8503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568512 ave 568512 max 568512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568512 Ave neighs/atom = 284.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.443640912117, Press = 0.235881646068533 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 337.71721 -8895.5962 0 -8808.3331 -391.42474 88995.569 45000 325.56517 -8897.4849 0 -8813.3618 601.0771 88915.012 Loop time of 13.3878 on 1 procs for 1000 steps with 2000 atoms Performance: 6.454 ns/day, 3.719 hours/ns, 74.695 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.194 | 13.194 | 13.194 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079772 | 0.079772 | 0.079772 | 0.0 | 0.60 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.085415 | 0.085415 | 0.085415 | 0.0 | 0.64 Other | | 0.02815 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568276 ave 568276 max 568276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568276 Ave neighs/atom = 284.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.388204672571, Press = 0.325139094309696 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 325.56517 -8897.4849 0 -8813.3618 601.0771 88915.012 46000 332.22799 -8893.6608 0 -8807.816 466.55816 88953.772 Loop time of 13.037 on 1 procs for 1000 steps with 2000 atoms Performance: 6.627 ns/day, 3.621 hours/ns, 76.705 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.797 | 12.797 | 12.797 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.85 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.11685 | 0.11685 | 0.11685 | 0.0 | 0.90 Other | | 0.01259 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8463 ave 8463 max 8463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569140 ave 569140 max 569140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569140 Ave neighs/atom = 284.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.353154367393, Press = -0.842692672579686 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 332.22799 -8893.6608 0 -8807.816 466.55816 88953.772 47000 343.04873 -8894.4577 0 -8805.817 -1685.3298 89099.505 Loop time of 12.2671 on 1 procs for 1000 steps with 2000 atoms Performance: 7.043 ns/day, 3.408 hours/ns, 81.519 timesteps/s 54.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.137 | 12.137 | 12.137 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043555 | 0.043555 | 0.043555 | 0.0 | 0.36 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.073857 | 0.073857 | 0.073857 | 0.0 | 0.60 Other | | 0.01252 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568774 ave 568774 max 568774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568774 Ave neighs/atom = 284.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.354836751338, Press = 0.293542033433233 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 343.04873 -8894.4577 0 -8805.817 -1685.3298 89099.505 48000 337.04385 -8897.5482 0 -8810.4591 970.36429 88892.33 Loop time of 13.0139 on 1 procs for 1000 steps with 2000 atoms Performance: 6.639 ns/day, 3.615 hours/ns, 76.841 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.833 | 12.833 | 12.833 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082548 | 0.082548 | 0.082548 | 0.0 | 0.63 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.085567 | 0.085567 | 0.085567 | 0.0 | 0.66 Other | | 0.01238 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567798 ave 567798 max 567798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567798 Ave neighs/atom = 283.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.430577901528, Press = 0.331574136099726 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 337.04385 -8897.5482 0 -8810.4591 970.36429 88892.33 49000 335.35866 -8895.4848 0 -8808.8311 -248.47199 88988.759 Loop time of 13.6061 on 1 procs for 1000 steps with 2000 atoms Performance: 6.350 ns/day, 3.779 hours/ns, 73.496 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.374 | 13.374 | 13.374 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068609 | 0.068609 | 0.068609 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.98 Other | | 0.02998 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569219 ave 569219 max 569219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569219 Ave neighs/atom = 284.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.441215513825, Press = -0.191170091960573 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 335.35866 -8895.4848 0 -8808.8311 -248.47199 88988.759 50000 330.57486 -8895.4859 0 -8810.0683 -758.57567 89025.558 Loop time of 10.8966 on 1 procs for 1000 steps with 2000 atoms Performance: 7.929 ns/day, 3.027 hours/ns, 91.772 timesteps/s 59.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.746 | 10.746 | 10.746 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038694 | 0.038694 | 0.038694 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10027 | 0.10027 | 0.10027 | 0.0 | 0.92 Other | | 0.01192 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8453 ave 8453 max 8453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568727 ave 568727 max 568727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568727 Ave neighs/atom = 284.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.461930133382, Press = 0.302672919347052 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 330.57486 -8895.4859 0 -8810.0683 -758.57567 89025.558 51000 333.10182 -8893.9185 0 -8807.848 924.09778 88917.953 Loop time of 10.7823 on 1 procs for 1000 steps with 2000 atoms Performance: 8.013 ns/day, 2.995 hours/ns, 92.744 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.568 | 10.568 | 10.568 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048413 | 0.048413 | 0.048413 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13731 | 0.13731 | 0.13731 | 0.0 | 1.27 Other | | 0.02822 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568366 ave 568366 max 568366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568366 Ave neighs/atom = 284.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.45226883865, Press = 0.080546018512081 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 333.10182 -8893.9185 0 -8807.848 924.09778 88917.953 52000 326.22656 -8895.1087 0 -8810.8147 -225.56402 88990.304 Loop time of 11.8374 on 1 procs for 1000 steps with 2000 atoms Performance: 7.299 ns/day, 3.288 hours/ns, 84.478 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 | 11.639 | 11.639 | 11.639 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033934 | 0.033934 | 0.033934 | 0.0 | 0.29 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 1.28 Other | | 0.01273 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569201 ave 569201 max 569201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569201 Ave neighs/atom = 284.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.46691389432, Press = -0.0106428272271066 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 326.22656 -8895.1087 0 -8810.8147 -225.56402 88990.304 53000 326.45048 -8892.5123 0 -8808.1605 90.678805 88984.128 Loop time of 8.43562 on 1 procs for 1000 steps with 2000 atoms Performance: 10.242 ns/day, 2.343 hours/ns, 118.545 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 | 8.2625 | 8.2625 | 8.2625 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086253 | 0.086253 | 0.086253 | 0.0 | 1.02 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.07525 | 0.07525 | 0.07525 | 0.0 | 0.89 Other | | 0.0116 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568589 ave 568589 max 568589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568589 Ave neighs/atom = 284.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.458730114085, Press = 0.3762954994034 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 326.45048 -8892.5123 0 -8808.1605 90.678805 88984.128 54000 328.6386 -8897.2496 0 -8812.3323 900.49806 88897.703 Loop time of 9.44688 on 1 procs for 1000 steps with 2000 atoms Performance: 9.146 ns/day, 2.624 hours/ns, 105.855 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3043 | 9.3043 | 9.3043 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061517 | 0.061517 | 0.061517 | 0.0 | 0.65 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.069407 | 0.069407 | 0.069407 | 0.0 | 0.73 Other | | 0.01164 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8495 ave 8495 max 8495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568555 ave 568555 max 568555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568555 Ave neighs/atom = 284.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.416980161905, Press = -0.266499479791189 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 328.6386 -8897.2496 0 -8812.3323 900.49806 88897.703 55000 332.5758 -8893.4672 0 -8807.5326 -1250.7845 89077.151 Loop time of 10.618 on 1 procs for 1000 steps with 2000 atoms Performance: 8.137 ns/day, 2.949 hours/ns, 94.180 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031903 | 0.031903 | 0.031903 | 0.0 | 0.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10617 | 0.10617 | 0.10617 | 0.0 | 1.00 Other | | 0.01202 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569214 ave 569214 max 569214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569214 Ave neighs/atom = 284.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.425880043579, Press = -0.0297557891769369 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 332.5758 -8893.4672 0 -8807.5326 -1250.7845 89077.151 56000 338.56751 -8897.251 0 -8809.7682 -91.882925 88969.596 Loop time of 12.7857 on 1 procs for 1000 steps with 2000 atoms Performance: 6.758 ns/day, 3.552 hours/ns, 78.212 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 | 12.609 | 12.609 | 12.609 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029572 | 0.029572 | 0.029572 | 0.0 | 0.23 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.095671 | 0.095671 | 0.095671 | 0.0 | 0.75 Other | | 0.05171 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567697 ave 567697 max 567697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567697 Ave neighs/atom = 283.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.441367210915, Press = 0.614311547980922 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 338.56751 -8897.251 0 -8809.7682 -91.882925 88969.596 57000 329.12565 -8893.585 0 -8808.5419 402.31728 88959.497 Loop time of 12.5995 on 1 procs for 1000 steps with 2000 atoms Performance: 6.857 ns/day, 3.500 hours/ns, 79.368 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.267 | 12.267 | 12.267 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10511 | 0.10511 | 0.10511 | 0.0 | 0.83 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.15155 | 0.15155 | 0.15155 | 0.0 | 1.20 Other | | 0.07541 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568595 ave 568595 max 568595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568595 Ave neighs/atom = 284.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.493874005073, Press = 0.0473367031056058 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 329.12565 -8893.585 0 -8808.5419 402.31728 88959.497 58000 333.88544 -8893.195 0 -8806.922 408.17588 88959.978 Loop time of 12.7793 on 1 procs for 1000 steps with 2000 atoms Performance: 6.761 ns/day, 3.550 hours/ns, 78.252 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.55 | 12.55 | 12.55 | 0.0 | 98.20 Neigh | 0.027229 | 0.027229 | 0.027229 | 0.0 | 0.21 Comm | 0.086613 | 0.086613 | 0.086613 | 0.0 | 0.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088195 | 0.088195 | 0.088195 | 0.0 | 0.69 Other | | 0.02734 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8494 ave 8494 max 8494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568691 ave 568691 max 568691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568691 Ave neighs/atom = 284.346 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.537515183985, Press = 0.0707008023216575 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 333.88544 -8893.195 0 -8806.922 408.17588 88959.978 59000 329.86162 -8895.8523 0 -8810.6191 -186.31166 88982.37 Loop time of 12.6271 on 1 procs for 1000 steps with 2000 atoms Performance: 6.842 ns/day, 3.508 hours/ns, 79.195 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.406 | 12.406 | 12.406 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089931 | 0.089931 | 0.089931 | 0.0 | 0.71 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.95 Other | | 0.01139 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568864 ave 568864 max 568864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568864 Ave neighs/atom = 284.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605765775764, Press = 0.118994865757372 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 329.86162 -8895.8523 0 -8810.6191 -186.31166 88982.37 60000 334.15127 -8892.5758 0 -8806.2341 951.49922 88923.574 Loop time of 12.7546 on 1 procs for 1000 steps with 2000 atoms Performance: 6.774 ns/day, 3.543 hours/ns, 78.403 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.604 | 12.604 | 12.604 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029929 | 0.029929 | 0.029929 | 0.0 | 0.23 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.85 Other | | 0.01165 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568490 ave 568490 max 568490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568490 Ave neighs/atom = 284.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653040970971, Press = 0.0545122050542955 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 334.15127 -8892.5758 0 -8806.2341 951.49922 88923.574 61000 330.41046 -8893.3917 0 -8808.0166 -1264.2706 89077.203 Loop time of 12.6361 on 1 procs for 1000 steps with 2000 atoms Performance: 6.838 ns/day, 3.510 hours/ns, 79.138 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.454 | 12.454 | 12.454 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069658 | 0.069658 | 0.069658 | 0.0 | 0.55 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.80 Other | | 0.01142 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569159 ave 569159 max 569159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569159 Ave neighs/atom = 284.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.64361663274, Press = -0.323482626361415 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 330.41046 -8893.3917 0 -8808.0166 -1264.2706 89077.203 62000 338.2943 -8899.187 0 -8811.7748 -329.79059 88971.756 Loop time of 12.7577 on 1 procs for 1000 steps with 2000 atoms Performance: 6.772 ns/day, 3.544 hours/ns, 78.384 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.56 | 12.56 | 12.56 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054035 | 0.054035 | 0.054035 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11621 | 0.11621 | 0.11621 | 0.0 | 0.91 Other | | 0.0273 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567970 ave 567970 max 567970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567970 Ave neighs/atom = 283.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676048650548, Press = 0.366048409010898 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 338.2943 -8899.187 0 -8811.7748 -329.79059 88971.756 63000 335.25317 -8892.7548 0 -8806.1284 521.89417 88948.482 Loop time of 12.7051 on 1 procs for 1000 steps with 2000 atoms Performance: 6.800 ns/day, 3.529 hours/ns, 78.709 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.576 | 12.576 | 12.576 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029668 | 0.029668 | 0.029668 | 0.0 | 0.23 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071937 | 0.071937 | 0.071937 | 0.0 | 0.57 Other | | 0.02744 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568722 ave 568722 max 568722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568722 Ave neighs/atom = 284.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.683685006857, Press = -0.180707971135288 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 335.25317 -8892.7548 0 -8806.1284 521.89417 88948.482 64000 331.22844 -8894.8567 0 -8809.2702 -940.05834 89041.889 Loop time of 12.5586 on 1 procs for 1000 steps with 2000 atoms Performance: 6.880 ns/day, 3.488 hours/ns, 79.627 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.368 | 12.368 | 12.368 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042152 | 0.042152 | 0.042152 | 0.0 | 0.34 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.97 Other | | 0.02712 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568757 ave 568757 max 568757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568757 Ave neighs/atom = 284.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.670739792918, Press = 0.144082583679554 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 331.22844 -8894.8567 0 -8809.2702 -940.05834 89041.889 65000 339.94955 -8895.7199 0 -8807.88 1680.7888 88858.332 Loop time of 12.6002 on 1 procs for 1000 steps with 2000 atoms Performance: 6.857 ns/day, 3.500 hours/ns, 79.364 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.46 | 12.46 | 12.46 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045161 | 0.045161 | 0.045161 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.071661 | 0.071661 | 0.071661 | 0.0 | 0.57 Other | | 0.02377 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567956 ave 567956 max 567956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567956 Ave neighs/atom = 283.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.640835486615, Press = 0.203377618016049 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 339.94955 -8895.7199 0 -8807.88 1680.7888 88858.332 66000 329.07068 -8894.3361 0 -8809.3072 -277.37675 88999.518 Loop time of 12.8415 on 1 procs for 1000 steps with 2000 atoms Performance: 6.728 ns/day, 3.567 hours/ns, 77.872 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073689 | 0.073689 | 0.073689 | 0.0 | 0.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 1.16 Other | | 0.01141 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569872 ave 569872 max 569872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569872 Ave neighs/atom = 284.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.624642288615, Press = -0.224288587265961 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 329.07068 -8894.3361 0 -8809.3072 -277.37675 88999.518 67000 342.11376 -8895.2837 0 -8806.8845 -290.96082 88990.284 Loop time of 12.6024 on 1 procs for 1000 steps with 2000 atoms Performance: 6.856 ns/day, 3.501 hours/ns, 79.350 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.385 | 12.385 | 12.385 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061299 | 0.061299 | 0.061299 | 0.0 | 0.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.83 Other | | 0.05151 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568639 ave 568639 max 568639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568639 Ave neighs/atom = 284.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.638410050605, Press = 0.355881189017177 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 342.11376 -8895.2837 0 -8806.8845 -290.96082 88990.284 68000 325.28694 -8895.4116 0 -8811.3603 1325.2178 88872.338 Loop time of 12.5875 on 1 procs for 1000 steps with 2000 atoms Performance: 6.864 ns/day, 3.497 hours/ns, 79.444 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.339 | 12.339 | 12.339 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041649 | 0.041649 | 0.041649 | 0.0 | 0.33 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.16348 | 0.16348 | 0.16348 | 0.0 | 1.30 Other | | 0.04315 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568534 ave 568534 max 568534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568534 Ave neighs/atom = 284.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.668256132591, Press = -0.202237902108831 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 325.28694 -8895.4116 0 -8811.3603 1325.2178 88872.338 69000 337.2762 -8893.964 0 -8806.8149 -1763.5579 89110.411 Loop time of 12.7906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.755 ns/day, 3.553 hours/ns, 78.183 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.583 | 12.583 | 12.583 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076352 | 0.076352 | 0.076352 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.94 Other | | 0.01127 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569512 ave 569512 max 569512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569512 Ave neighs/atom = 284.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722709854097, Press = -0.166887276510265 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 337.2762 -8893.964 0 -8806.8149 -1763.5579 89110.411 70000 335.02955 -8897.4862 0 -8810.9176 181.21921 88952.776 Loop time of 12.692 on 1 procs for 1000 steps with 2000 atoms Performance: 6.807 ns/day, 3.526 hours/ns, 78.790 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.462 | 12.462 | 12.462 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041941 | 0.041941 | 0.041941 | 0.0 | 0.33 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.14448 | 0.14448 | 0.14448 | 0.0 | 1.14 Other | | 0.04339 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567790 ave 567790 max 567790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567790 Ave neighs/atom = 283.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.729681260198, Press = 0.0570061783137718 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 335.02955 -8897.4862 0 -8810.9176 181.21921 88952.776 71000 326.54261 -8897.2584 0 -8812.8827 74.761304 88955.57 Loop time of 12.6761 on 1 procs for 1000 steps with 2000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.889 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.374 | 12.374 | 12.374 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099725 | 0.099725 | 0.099725 | 0.0 | 0.79 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.16617 | 0.16617 | 0.16617 | 0.0 | 1.31 Other | | 0.03599 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8500 ave 8500 max 8500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568516 ave 568516 max 568516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568516 Ave neighs/atom = 284.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711894642507, Press = 0.0950599622801291 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 326.54261 -8897.2584 0 -8812.8827 74.761304 88955.57 72000 337.76431 -8896.6151 0 -8809.3399 -1277.8532 89057.253 Loop time of 10.5548 on 1 procs for 1000 steps with 2000 atoms Performance: 8.186 ns/day, 2.932 hours/ns, 94.743 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.379 | 10.379 | 10.379 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028675 | 0.028675 | 0.028675 | 0.0 | 0.27 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10768 | 0.10768 | 0.10768 | 0.0 | 1.02 Other | | 0.03988 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568632 ave 568632 max 568632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568632 Ave neighs/atom = 284.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.684338041507, Press = 0.0292840829289272 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 337.76431 -8896.6151 0 -8809.3399 -1277.8532 89057.253 73000 325.67264 -8895.2377 0 -8811.0868 353.99017 88954.181 Loop time of 9.64442 on 1 procs for 1000 steps with 2000 atoms Performance: 8.959 ns/day, 2.679 hours/ns, 103.687 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5167 | 9.5167 | 9.5167 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041105 | 0.041105 | 0.041105 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.075253 | 0.075253 | 0.075253 | 0.0 | 0.78 Other | | 0.01134 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567810 ave 567810 max 567810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567810 Ave neighs/atom = 283.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707353769171, Press = 0.347225240259787 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 325.67264 -8895.2377 0 -8811.0868 353.99017 88954.181 74000 336.42354 -8894.0102 0 -8807.0814 525.38878 88950.144 Loop time of 10.1826 on 1 procs for 1000 steps with 2000 atoms Performance: 8.485 ns/day, 2.828 hours/ns, 98.207 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.061 | 10.061 | 10.061 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030554 | 0.030554 | 0.030554 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.079502 | 0.079502 | 0.079502 | 0.0 | 0.78 Other | | 0.01183 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568359 ave 568359 max 568359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568359 Ave neighs/atom = 284.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743208835096, Press = -0.189940000047785 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 336.42354 -8894.0102 0 -8807.0814 525.38878 88950.144 75000 330.4871 -8893.6423 0 -8808.2474 -1108.0605 89056.99 Loop time of 11.0154 on 1 procs for 1000 steps with 2000 atoms Performance: 7.844 ns/day, 3.060 hours/ns, 90.782 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.793 | 10.793 | 10.793 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07152 | 0.07152 | 0.07152 | 0.0 | 0.65 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.12667 | 0.12667 | 0.12667 | 0.0 | 1.15 Other | | 0.02393 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568928 ave 568928 max 568928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568928 Ave neighs/atom = 284.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733856014425, Press = -0.0671724720017899 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 330.4871 -8893.6423 0 -8808.2474 -1108.0605 89056.99 76000 329.29686 -8895.1071 0 -8810.0197 49.596108 88975.06 Loop time of 8.95773 on 1 procs for 1000 steps with 2000 atoms Performance: 9.645 ns/day, 2.488 hours/ns, 111.635 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8124 | 8.8124 | 8.8124 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03118 | 0.03118 | 0.03118 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.089225 | 0.089225 | 0.089225 | 0.0 | 1.00 Other | | 0.02489 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567657 ave 567657 max 567657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567657 Ave neighs/atom = 283.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776729273949, Press = 0.281963672608671 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 329.29686 -8895.1071 0 -8810.0197 49.596108 88975.06 77000 336.13337 -8893.744 0 -8806.8902 1657.1279 88874.402 Loop time of 9.25677 on 1 procs for 1000 steps with 2000 atoms Performance: 9.334 ns/day, 2.571 hours/ns, 108.029 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0447 | 9.0447 | 9.0447 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05905 | 0.05905 | 0.05905 | 0.0 | 0.64 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13246 | 0.13246 | 0.13246 | 0.0 | 1.43 Other | | 0.02059 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568435 ave 568435 max 568435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568435 Ave neighs/atom = 284.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792026057056, Press = 0.0941047829404145 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 336.13337 -8893.744 0 -8806.8902 1657.1279 88874.402 78000 325.99389 -8894.6315 0 -8810.3976 -592.5285 89015.334 Loop time of 10.3142 on 1 procs for 1000 steps with 2000 atoms Performance: 8.377 ns/day, 2.865 hours/ns, 96.954 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.111 | 10.111 | 10.111 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071009 | 0.071009 | 0.071009 | 0.0 | 0.69 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12064 | 0.12064 | 0.12064 | 0.0 | 1.17 Other | | 0.01146 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569203 ave 569203 max 569203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569203 Ave neighs/atom = 284.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761840149333, Press = -0.289573441377629 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 325.99389 -8894.6315 0 -8810.3976 -592.5285 89015.334 79000 339.14173 -8898.8433 0 -8811.2121 -1573.4051 89060.171 Loop time of 12.5511 on 1 procs for 1000 steps with 2000 atoms Performance: 6.884 ns/day, 3.486 hours/ns, 79.674 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.372 | 12.372 | 12.372 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061082 | 0.061082 | 0.061082 | 0.0 | 0.49 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10696 | 0.10696 | 0.10696 | 0.0 | 0.85 Other | | 0.01134 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568631 ave 568631 max 568631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568631 Ave neighs/atom = 284.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757935235693, Press = 0.257358586520317 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 339.14173 -8898.8433 0 -8811.2121 -1573.4051 89060.171 80000 335.95226 -8895.475 0 -8808.668 537.75352 88937.006 Loop time of 11.9757 on 1 procs for 1000 steps with 2000 atoms Performance: 7.215 ns/day, 3.327 hours/ns, 83.503 timesteps/s 53.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.801 | 11.801 | 11.801 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058608 | 0.058608 | 0.058608 | 0.0 | 0.49 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10465 | 0.10465 | 0.10465 | 0.0 | 0.87 Other | | 0.01166 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567796 ave 567796 max 567796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567796 Ave neighs/atom = 283.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719927947746, Press = 0.151747359424035 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 335.95226 -8895.475 0 -8808.668 537.75352 88937.006 81000 326.70092 -8895.7362 0 -8811.3196 278.56066 88947.582 Loop time of 11.0169 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.770 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075052 | 0.075052 | 0.075052 | 0.0 | 0.68 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10222 | 0.10222 | 0.10222 | 0.0 | 0.93 Other | | 0.01193 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569127 ave 569127 max 569127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569127 Ave neighs/atom = 284.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724323795717, Press = 0.0236551467686502 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 326.70092 -8895.7362 0 -8811.3196 278.56066 88947.582 82000 345.32287 -8898.1317 0 -8808.9034 -508.39245 88998.9 Loop time of 12.0744 on 1 procs for 1000 steps with 2000 atoms Performance: 7.156 ns/day, 3.354 hours/ns, 82.820 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.892 | 11.892 | 11.892 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048049 | 0.048049 | 0.048049 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10973 | 0.10973 | 0.10973 | 0.0 | 0.91 Other | | 0.0243 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568803 ave 568803 max 568803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568803 Ave neighs/atom = 284.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.71558491324, Press = -0.124309401918975 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 345.32287 -8898.1317 0 -8808.9034 -508.39245 88998.9 83000 329.83443 -8896.3847 0 -8811.1585 -418.28245 88993.867 Loop time of 12.9152 on 1 procs for 1000 steps with 2000 atoms Performance: 6.690 ns/day, 3.588 hours/ns, 77.428 timesteps/s 53.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.719 | 12.719 | 12.719 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048276 | 0.048276 | 0.048276 | 0.0 | 0.37 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.11944 | 0.11944 | 0.11944 | 0.0 | 0.92 Other | | 0.02823 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568537 ave 568537 max 568537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568537 Ave neighs/atom = 284.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.729192018746, Press = 0.312045217180253 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 329.83443 -8896.3847 0 -8811.1585 -418.28245 88993.867 84000 343.09874 -8894.2892 0 -8805.6355 1429.0542 88884.338 Loop time of 9.41277 on 1 procs for 1000 steps with 2000 atoms Performance: 9.179 ns/day, 2.615 hours/ns, 106.239 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2582 | 9.2582 | 9.2582 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051377 | 0.051377 | 0.051377 | 0.0 | 0.55 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091444 | 0.091444 | 0.091444 | 0.0 | 0.97 Other | | 0.01175 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568522 ave 568522 max 568522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568522 Ave neighs/atom = 284.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763880848535, Press = 0.130648361462466 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 343.09874 -8894.2892 0 -8805.6355 1429.0542 88884.338 85000 331.02712 -8895.6098 0 -8810.0753 -784.84828 89032.503 Loop time of 10.7153 on 1 procs for 1000 steps with 2000 atoms Performance: 8.063 ns/day, 2.976 hours/ns, 93.324 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061528 | 0.061528 | 0.061528 | 0.0 | 0.57 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10561 | 0.10561 | 0.10561 | 0.0 | 0.99 Other | | 0.01164 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569358 ave 569358 max 569358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569358 Ave neighs/atom = 284.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803152048392, Press = -0.169373363527906 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 331.02712 -8895.6098 0 -8810.0753 -784.84828 89032.503 86000 339.21839 -8894.8352 0 -8807.1842 -375.96356 89003.485 Loop time of 11.2738 on 1 procs for 1000 steps with 2000 atoms Performance: 7.664 ns/day, 3.132 hours/ns, 88.701 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.106 | 11.106 | 11.106 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045883 | 0.045883 | 0.045883 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.92 Other | | 0.01899 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568060 ave 568060 max 568060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568060 Ave neighs/atom = 284.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807660849477, Press = 0.0619732179134432 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 339.21839 -8894.8352 0 -8807.1842 -375.96356 89003.485 87000 343.4183 -8898.2193 0 -8809.4831 -568.01154 88995.014 Loop time of 9.05432 on 1 procs for 1000 steps with 2000 atoms Performance: 9.542 ns/day, 2.515 hours/ns, 110.444 timesteps/s 73.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8903 | 8.8903 | 8.8903 | 0.0 | 98.19 Neigh | 0.014249 | 0.014249 | 0.014249 | 0.0 | 0.16 Comm | 0.030793 | 0.030793 | 0.030793 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10722 | 0.10722 | 0.10722 | 0.0 | 1.18 Other | | 0.01179 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568736 ave 568736 max 568736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568736 Ave neighs/atom = 284.368 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.829576550845, Press = 0.040634021155945 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 343.4183 -8898.2193 0 -8809.4831 -568.01154 88995.014 88000 330.21198 -8893.5628 0 -8808.239 791.39537 88934.328 Loop time of 11.5671 on 1 procs for 1000 steps with 2000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.452 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.341 | 11.341 | 11.341 | 0.0 | 98.04 Neigh | 0.065895 | 0.065895 | 0.065895 | 0.0 | 0.57 Comm | 0.04537 | 0.04537 | 0.04537 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.087577 | 0.087577 | 0.087577 | 0.0 | 0.76 Other | | 0.0277 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568539 ave 568539 max 568539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568539 Ave neighs/atom = 284.269 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 332.836846302648, Press = 0.100715538615953 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 330.21198 -8893.5628 0 -8808.239 791.39537 88934.328 89000 346.20462 -8893.5084 0 -8804.0523 -98.013443 89000.12 Loop time of 8.88286 on 1 procs for 1000 steps with 2000 atoms Performance: 9.727 ns/day, 2.467 hours/ns, 112.576 timesteps/s 71.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7667 | 8.7667 | 8.7667 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04504 | 0.04504 | 0.04504 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.059702 | 0.059702 | 0.059702 | 0.0 | 0.67 Other | | 0.01145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8463 ave 8463 max 8463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568771 ave 568771 max 568771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568771 Ave neighs/atom = 284.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847552236679, Press = -0.128898385320841 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 346.20462 -8893.5084 0 -8804.0523 -98.013443 89000.12 90000 339.05187 -8897.1622 0 -8809.5542 -575.58235 88999.654 Loop time of 9.72019 on 1 procs for 1000 steps with 2000 atoms Performance: 8.889 ns/day, 2.700 hours/ns, 102.879 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5954 | 9.5954 | 9.5954 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047701 | 0.047701 | 0.047701 | 0.0 | 0.49 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065167 | 0.065167 | 0.065167 | 0.0 | 0.67 Other | | 0.01189 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568741 ave 568741 max 568741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568741 Ave neighs/atom = 284.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884844771054, Press = 0.00455219207534218 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 339.05187 -8897.1622 0 -8809.5542 -575.58235 88999.654 91000 341.64626 -8896.3351 0 -8808.0568 155.56362 88960.802 Loop time of 9.11241 on 1 procs for 1000 steps with 2000 atoms Performance: 9.482 ns/day, 2.531 hours/ns, 109.741 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9398 | 8.9398 | 8.9398 | 0.0 | 98.11 Neigh | 0.014951 | 0.014951 | 0.014951 | 0.0 | 0.16 Comm | 0.030462 | 0.030462 | 0.030462 | 0.0 | 0.33 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.11525 | 0.11525 | 0.11525 | 0.0 | 1.26 Other | | 0.01197 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8458 ave 8458 max 8458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568995 ave 568995 max 568995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568995 Ave neighs/atom = 284.498 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.87970983556, Press = 0.197516655768827 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 341.64626 -8896.3351 0 -8808.0568 155.56362 88960.802 92000 322.36725 -8895.4738 0 -8812.177 905.66009 88912.815 Loop time of 8.57151 on 1 procs for 1000 steps with 2000 atoms Performance: 10.080 ns/day, 2.381 hours/ns, 116.666 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 | 8.4536 | 8.4536 | 8.4536 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029217 | 0.029217 | 0.029217 | 0.0 | 0.34 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.07703 | 0.07703 | 0.07703 | 0.0 | 0.90 Other | | 0.01161 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568800 ave 568800 max 568800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568800 Ave neighs/atom = 284.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871413534458, Press = -0.19572933687158 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 322.36725 -8895.4738 0 -8812.177 905.66009 88912.815 93000 332.20729 -8891.5696 0 -8805.7302 -1668.2193 89113.699 Loop time of 9.55948 on 1 procs for 1000 steps with 2000 atoms Performance: 9.038 ns/day, 2.655 hours/ns, 104.608 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4335 | 9.4335 | 9.4335 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045902 | 0.045902 | 0.045902 | 0.0 | 0.48 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.067847 | 0.067847 | 0.067847 | 0.0 | 0.71 Other | | 0.01215 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569221 ave 569221 max 569221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569221 Ave neighs/atom = 284.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884184601712, Press = 0.0978706513401055 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 332.20729 -8891.5696 0 -8805.7302 -1668.2193 89113.699 94000 336.55394 -8896.937 0 -8809.9745 161.71943 88954.103 Loop time of 9.93226 on 1 procs for 1000 steps with 2000 atoms Performance: 8.699 ns/day, 2.759 hours/ns, 100.682 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 | 9.8067 | 9.8067 | 9.8067 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047272 | 0.047272 | 0.047272 | 0.0 | 0.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0661 | 0.0661 | 0.0661 | 0.0 | 0.67 Other | | 0.01222 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567938 ave 567938 max 567938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567938 Ave neighs/atom = 283.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894934101964, Press = 0.163013476998492 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 336.55394 -8896.937 0 -8809.9745 161.71943 88954.103 95000 332.98713 -8894.2053 0 -8808.1645 -220.98023 89000.528 Loop time of 9.89675 on 1 procs for 1000 steps with 2000 atoms Performance: 8.730 ns/day, 2.749 hours/ns, 101.043 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.762 | 9.762 | 9.762 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030039 | 0.030039 | 0.030039 | 0.0 | 0.30 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.093001 | 0.093001 | 0.093001 | 0.0 | 0.94 Other | | 0.01172 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8496 ave 8496 max 8496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568875 ave 568875 max 568875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568875 Ave neighs/atom = 284.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896795153746, Press = -0.0116413912748422 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 332.98713 -8894.2053 0 -8808.1645 -220.98023 89000.528 96000 331.59898 -8896.0617 0 -8810.3795 -101.84522 88980.24 Loop time of 8.70447 on 1 procs for 1000 steps with 2000 atoms Performance: 9.926 ns/day, 2.418 hours/ns, 114.884 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 | 8.53 | 8.53 | 8.53 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045361 | 0.045361 | 0.045361 | 0.0 | 0.52 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.085574 | 0.085574 | 0.085574 | 0.0 | 0.98 Other | | 0.04356 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568226 ave 568226 max 568226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568226 Ave neighs/atom = 284.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919678054544, Press = -0.018637271921562 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 331.59898 -8896.0617 0 -8810.3795 -101.84522 88980.24 97000 327.93299 -8893.5307 0 -8808.7957 -1507.2902 89085.335 Loop time of 8.93632 on 1 procs for 1000 steps with 2000 atoms Performance: 9.668 ns/day, 2.482 hours/ns, 111.903 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 | 8.7752 | 8.7752 | 8.7752 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060363 | 0.060363 | 0.060363 | 0.0 | 0.68 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.089147 | 0.089147 | 0.089147 | 0.0 | 1.00 Other | | 0.01165 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568428 ave 568428 max 568428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568428 Ave neighs/atom = 284.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927026102298, Press = -0.0315875657971185 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 327.93299 -8893.5307 0 -8808.7957 -1507.2902 89085.335 98000 342.14663 -8900.1982 0 -8811.7906 95.660506 88940.87 Loop time of 7.49356 on 1 procs for 1000 steps with 2000 atoms Performance: 11.530 ns/day, 2.082 hours/ns, 133.448 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3889 | 7.3889 | 7.3889 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030103 | 0.030103 | 0.030103 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.062667 | 0.062667 | 0.062667 | 0.0 | 0.84 Other | | 0.01184 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 567732 ave 567732 max 567732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567732 Ave neighs/atom = 283.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916920814992, Press = 0.42847581773671 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 342.14663 -8900.1982 0 -8811.7906 95.660506 88940.87 99000 338.24022 -8896.2695 0 -8808.8713 426.45104 88940.288 Loop time of 8.76895 on 1 procs for 1000 steps with 2000 atoms Performance: 9.853 ns/day, 2.436 hours/ns, 114.039 timesteps/s 76.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.644 | 8.644 | 8.644 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047749 | 0.047749 | 0.047749 | 0.0 | 0.54 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065691 | 0.065691 | 0.065691 | 0.0 | 0.75 Other | | 0.01154 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569196 ave 569196 max 569196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569196 Ave neighs/atom = 284.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938041463728, Press = -0.132356809864872 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 338.24022 -8896.2695 0 -8808.8713 426.45104 88940.288 100000 331.00012 -8892.6741 0 -8807.1467 -1183.7884 89068.264 Loop time of 8.87103 on 1 procs for 1000 steps with 2000 atoms Performance: 9.740 ns/day, 2.464 hours/ns, 112.726 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 | 8.7059 | 8.7059 | 8.7059 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031636 | 0.031636 | 0.031636 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 1.38 Other | | 0.01145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 568996 ave 568996 max 568996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568996 Ave neighs/atom = 284.498 Neighbor list builds = 0 Dangerous builds = 0 88973.9546519165 ALL DONE Total wall time: 0:19:52