LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.14741 3.14741 3.14741 Created orthogonal box = (0 0 0) to (31.4741 31.4741 31.4741) 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 = 8.1961 ghost atom cutoff = 8.1961 binsize = 4.09805, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -13858.742 0 -13772.659 2948.9304 31178.975 1000 331.76142 -13768.964 0 -13683.24 -3477.5913 31331.643 Loop time of 8.59527 on 1 procs for 1000 steps with 2000 atoms Performance: 10.052 ns/day, 2.388 hours/ns, 116.343 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 | 8.3466 | 8.3466 | 8.3466 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059821 | 0.059821 | 0.059821 | 0.0 | 0.70 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.14106 | 0.14106 | 0.14106 | 0.0 | 1.64 Other | | 0.04776 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214515 ave 214515 max 214515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214515 Ave neighs/atom = 107.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 331.76142 -13768.964 0 -13683.24 -3477.5913 31331.643 2000 353.26923 -13774.331 0 -13683.049 -3458.3315 31328.008 Loop time of 8.87146 on 1 procs for 1000 steps with 2000 atoms Performance: 9.739 ns/day, 2.464 hours/ns, 112.721 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 | 8.6674 | 8.6674 | 8.6674 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028245 | 0.028245 | 0.028245 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15502 | 0.15502 | 0.15502 | 0.0 | 1.75 Other | | 0.02078 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195110 ave 195110 max 195110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195110 Ave neighs/atom = 97.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 353.26923 -13774.331 0 -13683.049 -3458.3315 31328.008 3000 336.08597 -13771.918 0 -13685.076 3549.0025 31266.453 Loop time of 8.10686 on 1 procs for 1000 steps with 2000 atoms Performance: 10.658 ns/day, 2.252 hours/ns, 123.352 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8939 | 7.8939 | 7.8939 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060675 | 0.060675 | 0.060675 | 0.0 | 0.75 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13595 | 0.13595 | 0.13595 | 0.0 | 1.68 Other | | 0.01632 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195016 ave 195016 max 195016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195016 Ave neighs/atom = 97.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 336.08597 -13771.918 0 -13685.076 3549.0025 31266.453 4000 344.08736 -13770.944 0 -13682.035 -2115.1441 31320.546 Loop time of 8.68911 on 1 procs for 1000 steps with 2000 atoms Performance: 9.943 ns/day, 2.414 hours/ns, 115.087 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4837 | 8.4837 | 8.4837 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05512 | 0.05512 | 0.05512 | 0.0 | 0.63 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11283 | 0.11283 | 0.11283 | 0.0 | 1.30 Other | | 0.03741 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196020 ave 196020 max 196020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196020 Ave neighs/atom = 98.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 344.08736 -13770.944 0 -13682.035 -2115.1441 31320.546 5000 324.82624 -13770.142 0 -13686.209 1090.125 31287.422 Loop time of 8.66897 on 1 procs for 1000 steps with 2000 atoms Performance: 9.967 ns/day, 2.408 hours/ns, 115.354 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.448 | 8.448 | 8.448 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093606 | 0.093606 | 0.093606 | 0.0 | 1.08 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10382 | 0.10382 | 0.10382 | 0.0 | 1.20 Other | | 0.0235 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195122 ave 195122 max 195122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195122 Ave neighs/atom = 97.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.012293731339, Press = -121.517787924953 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 324.82624 -13770.142 0 -13686.209 1090.125 31287.422 6000 000 302.31558 -13782.64 0 -13704.525 1240.6995 31271.571 Loop time of 9.56411 on 1 procs for 1000 steps with 2000 atoms Performance: 9.034 ns/day, 2.657 hours/ns, 104.558 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3854 | 9.3854 | 9.3854 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060438 | 0.060438 | 0.060438 | 0.0 | 0.63 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.10409 | 0.10409 | 0.10409 | 0.0 | 1.09 Other | | 0.01413 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195705 ave 195705 max 195705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195705 Ave neighs/atom = 97.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.718763458511, Press = 4.49097626609511 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 302.31558 -13782.64 0 -13704.525 1240.6995 31271.571 7000 285.56207 -13780.971 0 -13707.184 -2487.983 31305.745 Loop time of 9.63423 on 1 procs for 1000 steps with 2000 atoms Performance: 8.968 ns/day, 2.676 hours/ns, 103.797 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4349 | 9.4349 | 9.4349 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047052 | 0.047052 | 0.047052 | 0.0 | 0.49 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1345 | 0.1345 | 0.1345 | 0.0 | 1.40 Other | | 0.01777 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196336 ave 196336 max 196336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196336 Ave neighs/atom = 98.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.101516881021, Press = -20.3423180166146 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 285.56207 -13780.971 0 -13707.184 -2487.983 31305.745 8000 298.76858 -13781.776 0 -13704.577 -2631.056 31306.201 Loop time of 9.09553 on 1 procs for 1000 steps with 2000 atoms Performance: 9.499 ns/day, 2.527 hours/ns, 109.944 timesteps/s 56.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8416 | 8.8416 | 8.8416 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032664 | 0.032664 | 0.032664 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19254 | 0.19254 | 0.19254 | 0.0 | 2.12 Other | | 0.02869 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195364 ave 195364 max 195364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195364 Ave neighs/atom = 97.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.292220512776, Press = -0.557366723954775 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 298.76858 -13781.776 0 -13704.577 -2631.056 31306.201 9000 289.99895 -13783.322 0 -13708.389 -991.40657 31287.511 Loop time of 8.05736 on 1 procs for 1000 steps with 2000 atoms Performance: 10.723 ns/day, 2.238 hours/ns, 124.110 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8642 | 7.8642 | 7.8642 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056756 | 0.056756 | 0.056756 | 0.0 | 0.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 1.50 Other | | 0.01532 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195655 ave 195655 max 195655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195655 Ave neighs/atom = 97.8275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.043078035223, Press = 0.0961875341434729 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 289.99895 -13783.322 0 -13708.389 -991.40657 31287.511 10000 297.2685 -13780.373 0 -13703.562 1090.0139 31275.06 Loop time of 8.49045 on 1 procs for 1000 steps with 2000 atoms Performance: 10.176 ns/day, 2.358 hours/ns, 117.779 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2398 | 8.2398 | 8.2398 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076322 | 0.076322 | 0.076322 | 0.0 | 0.90 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13396 | 0.13396 | 0.13396 | 0.0 | 1.58 Other | | 0.04032 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195765 ave 195765 max 195765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195765 Ave neighs/atom = 97.8825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.929538996729, Press = 0.388801945176051 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 297.2685 -13780.373 0 -13703.562 1090.0139 31275.06 11000 276.62192 -13781.933 0 -13710.456 3070.2011 31249.912 Loop time of 6.65768 on 1 procs for 1000 steps with 2000 atoms Performance: 12.977 ns/day, 1.849 hours/ns, 150.203 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4836 | 6.4836 | 6.4836 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043548 | 0.043548 | 0.043548 | 0.0 | 0.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.11274 | 0.11274 | 0.11274 | 0.0 | 1.69 Other | | 0.01772 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196316 ave 196316 max 196316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196316 Ave neighs/atom = 98.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.847550024406, Press = -2.82336051326713 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 276.62192 -13781.933 0 -13710.456 3070.2011 31249.912 12000 292.50006 -13779.332 0 -13703.753 3972.3567 31247.38 Loop time of 8.1172 on 1 procs for 1000 steps with 2000 atoms Performance: 10.644 ns/day, 2.255 hours/ns, 123.195 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9499 | 7.9499 | 7.9499 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043805 | 0.043805 | 0.043805 | 0.0 | 0.54 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.10601 | 0.10601 | 0.10601 | 0.0 | 1.31 Other | | 0.0175 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196593 ave 196593 max 196593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196593 Ave neighs/atom = 98.2965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.871691929752, Press = -10.8638902862776 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 292.50006 -13779.332 0 -13703.753 3972.3567 31247.38 13000 295.67306 -13780.985 0 -13704.586 226.53848 31280.267 Loop time of 8.17141 on 1 procs for 1000 steps with 2000 atoms Performance: 10.573 ns/day, 2.270 hours/ns, 122.378 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9603 | 7.9603 | 7.9603 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042264 | 0.042264 | 0.042264 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15415 | 0.15415 | 0.15415 | 0.0 | 1.89 Other | | 0.01462 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196900 ave 196900 max 196900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196900 Ave neighs/atom = 98.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.777311349149, Press = -6.22307381770315 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 295.67306 -13780.985 0 -13704.586 226.53848 31280.267 14000 286.65251 -13779.805 0 -13705.736 -969.7819 31291.241 Loop time of 8.76037 on 1 procs for 1000 steps with 2000 atoms Performance: 9.863 ns/day, 2.433 hours/ns, 114.150 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5256 | 8.5256 | 8.5256 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04365 | 0.04365 | 0.04365 | 0.0 | 0.50 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17557 | 0.17557 | 0.17557 | 0.0 | 2.00 Other | | 0.01549 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196196 ave 196196 max 196196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196196 Ave neighs/atom = 98.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.99061137482, Press = -0.296835269257521 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 286.65251 -13779.805 0 -13705.736 -969.7819 31291.241 15000 298.31646 -13779.997 0 -13702.915 -445.26338 31289.018 Loop time of 6.69651 on 1 procs for 1000 steps with 2000 atoms Performance: 12.902 ns/day, 1.860 hours/ns, 149.331 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5134 | 6.5134 | 6.5134 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044377 | 0.044377 | 0.044377 | 0.0 | 0.66 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11201 | 0.11201 | 0.11201 | 0.0 | 1.67 Other | | 0.02669 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195952 ave 195952 max 195952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195952 Ave neighs/atom = 97.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.183949949369, Press = -1.686052655546 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 298.31646 -13779.997 0 -13702.915 -445.26338 31289.018 16000 288.61374 -13781.191 0 -13706.616 -1073.4976 31290.662 Loop time of 8.99749 on 1 procs for 1000 steps with 2000 atoms Performance: 9.603 ns/day, 2.499 hours/ns, 111.142 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8589 | 8.8589 | 8.8589 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027186 | 0.027186 | 0.027186 | 0.0 | 0.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.084808 | 0.084808 | 0.084808 | 0.0 | 0.94 Other | | 0.02663 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195802 ave 195802 max 195802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195802 Ave neighs/atom = 97.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.433903116637, Press = -1.89722100192306 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 288.61374 -13781.191 0 -13706.616 -1073.4976 31290.662 17000 286.66166 -13783.187 0 -13709.116 -1749.603 31294.528 Loop time of 7.30089 on 1 procs for 1000 steps with 2000 atoms Performance: 11.834 ns/day, 2.028 hours/ns, 136.970 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1517 | 7.1517 | 7.1517 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042624 | 0.042624 | 0.042624 | 0.0 | 0.58 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091981 | 0.091981 | 0.091981 | 0.0 | 1.26 Other | | 0.01458 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195872 ave 195872 max 195872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195872 Ave neighs/atom = 97.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.497014502955, Press = 0.517487297014517 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 286.66166 -13783.187 0 -13709.116 -1749.603 31294.528 18000 288.7312 -13779.078 0 -13704.472 -3533.0377 31316.772 Loop time of 6.24035 on 1 procs for 1000 steps with 2000 atoms Performance: 13.845 ns/day, 1.733 hours/ns, 160.247 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.063 | 6.063 | 6.063 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028252 | 0.028252 | 0.028252 | 0.0 | 0.45 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.13472 | 0.13472 | 0.13472 | 0.0 | 2.16 Other | | 0.01433 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195635 ave 195635 max 195635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195635 Ave neighs/atom = 97.8175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.371303615581, Press = 1.90919807030624 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 288.7312 -13779.078 0 -13704.472 -3533.0377 31316.772 19000 282.01894 -13782.111 0 -13709.24 -3408.8125 31311.166 Loop time of 6.19625 on 1 procs for 1000 steps with 2000 atoms Performance: 13.944 ns/day, 1.721 hours/ns, 161.388 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.054 | 6.054 | 6.054 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037449 | 0.037449 | 0.037449 | 0.0 | 0.60 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.075217 | 0.075217 | 0.075217 | 0.0 | 1.21 Other | | 0.02957 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195168 ave 195168 max 195168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195168 Ave neighs/atom = 97.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.255679796293, Press = 5.90236085157758 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 282.01894 -13782.111 0 -13709.24 -3408.8125 31311.166 20000 293.96754 -13782.101 0 -13706.143 -1125.7 31291.203 Loop time of 7.491 on 1 procs for 1000 steps with 2000 atoms Performance: 11.534 ns/day, 2.081 hours/ns, 133.493 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 | 7.3352 | 7.3352 | 7.3352 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04602 | 0.04602 | 0.04602 | 0.0 | 0.61 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.096174 | 0.096174 | 0.096174 | 0.0 | 1.28 Other | | 0.01356 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195291 ave 195291 max 195291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195291 Ave neighs/atom = 97.6455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.32461526446, Press = 2.92261195062977 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 293.96754 -13782.101 0 -13706.143 -1125.7 31291.203 21000 294.59744 -13783.883 0 -13707.761 195.57166 31277.143 Loop time of 6.44519 on 1 procs for 1000 steps with 2000 atoms Performance: 13.405 ns/day, 1.790 hours/ns, 155.154 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2968 | 6.2968 | 6.2968 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.10975 | 0.10975 | 0.10975 | 0.0 | 1.70 Other | | 0.01363 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196080 ave 196080 max 196080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196080 Ave neighs/atom = 98.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.219724497134, Press = 0.154013294531585 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 294.59744 -13783.883 0 -13707.761 195.57166 31277.143 22000 300.34724 -13781.512 0 -13703.905 397.34738 31279.063 Loop time of 6.30672 on 1 procs for 1000 steps with 2000 atoms Performance: 13.700 ns/day, 1.752 hours/ns, 158.561 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.175 | 6.175 | 6.175 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031148 | 0.031148 | 0.031148 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.073894 | 0.073894 | 0.073894 | 0.0 | 1.17 Other | | 0.02662 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196280 ave 196280 max 196280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196280 Ave neighs/atom = 98.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.250039865929, Press = -1.26014507283817 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 300.34724 -13781.512 0 -13703.905 397.34738 31279.063 23000 289.64163 -13781.033 0 -13706.192 -1650.0524 31298.411 Loop time of 6.5774 on 1 procs for 1000 steps with 2000 atoms Performance: 13.136 ns/day, 1.827 hours/ns, 152.036 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4422 | 6.4422 | 6.4422 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036856 | 0.036856 | 0.036856 | 0.0 | 0.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085244 | 0.085244 | 0.085244 | 0.0 | 1.30 Other | | 0.01307 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196078 ave 196078 max 196078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196078 Ave neighs/atom = 98.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.367010235975, Press = -2.66472735868927 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 289.64163 -13781.033 0 -13706.192 -1650.0524 31298.411 24000 299.03416 -13781.111 0 -13703.844 -2642.0373 31307.387 Loop time of 8.23531 on 1 procs for 1000 steps with 2000 atoms Performance: 10.491 ns/day, 2.288 hours/ns, 121.428 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0752 | 8.0752 | 8.0752 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043316 | 0.043316 | 0.043316 | 0.0 | 0.53 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10224 | 0.10224 | 0.10224 | 0.0 | 1.24 Other | | 0.01452 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195864 ave 195864 max 195864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195864 Ave neighs/atom = 97.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.52728013085, Press = 0.0270843977393072 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 299.03416 -13781.111 0 -13703.844 -2642.0373 31307.387 25000 278.79239 -13776.645 0 -13704.608 88.424256 31285.91 Loop time of 7.43464 on 1 procs for 1000 steps with 2000 atoms Performance: 11.621 ns/day, 2.065 hours/ns, 134.506 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2542 | 7.2542 | 7.2542 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078748 | 0.078748 | 0.078748 | 0.0 | 1.06 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.087231 | 0.087231 | 0.087231 | 0.0 | 1.17 Other | | 0.01445 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195705 ave 195705 max 195705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195705 Ave neighs/atom = 97.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.463485914546, Press = 0.992564615390229 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 278.79239 -13776.645 0 -13704.608 88.424256 31285.91 26000 293.16307 -13780.633 0 -13704.883 161.52586 31282.265 Loop time of 5.77613 on 1 procs for 1000 steps with 2000 atoms Performance: 14.958 ns/day, 1.604 hours/ns, 173.126 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6475 | 5.6475 | 5.6475 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 0.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.077861 | 0.077861 | 0.077861 | 0.0 | 1.35 Other | | 0.01208 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195876 ave 195876 max 195876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195876 Ave neighs/atom = 97.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.455648565772, Press = 2.60518224314113 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 293.16307 -13780.633 0 -13704.883 161.52586 31282.265 27000 299.69167 -13782.272 0 -13704.834 -382.92272 31284.488 Loop time of 6.38574 on 1 procs for 1000 steps with 2000 atoms Performance: 13.530 ns/day, 1.774 hours/ns, 156.599 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 | 6.2532 | 6.2532 | 6.2532 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022662 | 0.022662 | 0.022662 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.098073 | 0.098073 | 0.098073 | 0.0 | 1.54 Other | | 0.01184 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195828 ave 195828 max 195828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195828 Ave neighs/atom = 97.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.475298802992, Press = 0.920157785973837 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 299.69167 -13782.272 0 -13704.834 -382.92272 31284.488 28000 295.98139 -13780.704 0 -13704.225 1989.0227 31264.174 Loop time of 8.25518 on 1 procs for 1000 steps with 2000 atoms Performance: 10.466 ns/day, 2.293 hours/ns, 121.136 timesteps/s 54.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0176 | 8.0176 | 8.0176 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053206 | 0.053206 | 0.053206 | 0.0 | 0.64 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.17117 | 0.17117 | 0.17117 | 0.0 | 2.07 Other | | 0.01315 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196047 ave 196047 max 196047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196047 Ave neighs/atom = 98.0235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.63474969877, Press = 1.0093366391851 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 295.98139 -13780.704 0 -13704.225 1989.0227 31264.174 29000 290.92275 -13778.004 0 -13702.832 1732.8682 31268.878 Loop time of 6.19279 on 1 procs for 1000 steps with 2000 atoms Performance: 13.952 ns/day, 1.720 hours/ns, 161.478 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0509 | 6.0509 | 6.0509 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033142 | 0.033142 | 0.033142 | 0.0 | 0.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.083208 | 0.083208 | 0.083208 | 0.0 | 1.34 Other | | 0.02551 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196583 ave 196583 max 196583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196583 Ave neighs/atom = 98.2915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.636517210291, Press = 0.501689962713676 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 290.92275 -13778.004 0 -13702.832 1732.8682 31268.878 30000 287.9873 -13781.883 0 -13707.47 3369.9828 31250.394 Loop time of 6.68386 on 1 procs for 1000 steps with 2000 atoms Performance: 12.927 ns/day, 1.857 hours/ns, 149.614 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4946 | 6.4946 | 6.4946 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049268 | 0.049268 | 0.049268 | 0.0 | 0.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11316 | 0.11316 | 0.11316 | 0.0 | 1.69 Other | | 0.02678 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196004 ave 196004 max 196004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196004 Ave neighs/atom = 98.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703154356275, Press = 2.27547897626707 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 287.9873 -13781.883 0 -13707.47 3369.9828 31250.394 31000 299.34228 -13780.526 0 -13703.179 1285.814 31271.592 Loop time of 6.57898 on 1 procs for 1000 steps with 2000 atoms Performance: 13.133 ns/day, 1.827 hours/ns, 151.999 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4065 | 6.4065 | 6.4065 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027752 | 0.027752 | 0.027752 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.12979 | 0.12979 | 0.12979 | 0.0 | 1.97 Other | | 0.01489 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196614 ave 196614 max 196614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196614 Ave neighs/atom = 98.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792880913184, Press = 0.549584439126264 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 299.34228 -13780.526 0 -13703.179 1285.814 31271.592 32000 295.38728 -13783.065 0 -13706.739 1882.0216 31262.877 Loop time of 6.43995 on 1 procs for 1000 steps with 2000 atoms Performance: 13.416 ns/day, 1.789 hours/ns, 155.281 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2876 | 6.2876 | 6.2876 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052516 | 0.052516 | 0.052516 | 0.0 | 0.82 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.083345 | 0.083345 | 0.083345 | 0.0 | 1.29 Other | | 0.01649 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196603 ave 196603 max 196603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196603 Ave neighs/atom = 98.3015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801611683095, Press = 0.137063283930205 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 295.38728 -13783.065 0 -13706.739 1882.0216 31262.877 33000 293.66103 -13779.235 0 -13703.356 1525.533 31269.945 Loop time of 5.89374 on 1 procs for 1000 steps with 2000 atoms Performance: 14.660 ns/day, 1.637 hours/ns, 169.672 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7781 | 5.7781 | 5.7781 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028841 | 0.028841 | 0.028841 | 0.0 | 0.49 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.072342 | 0.072342 | 0.072342 | 0.0 | 1.23 Other | | 0.01449 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196266 ave 196266 max 196266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196266 Ave neighs/atom = 98.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779509582862, Press = -0.189732161291492 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 293.66103 -13779.235 0 -13703.356 1525.533 31269.945 34000 295.00135 -13783.508 0 -13707.282 628.6161 31274.513 Loop time of 6.90596 on 1 procs for 1000 steps with 2000 atoms Performance: 12.511 ns/day, 1.918 hours/ns, 144.802 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7572 | 6.7572 | 6.7572 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029154 | 0.029154 | 0.029154 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10425 | 0.10425 | 0.10425 | 0.0 | 1.51 Other | | 0.01538 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196259 ave 196259 max 196259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196259 Ave neighs/atom = 98.1295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.753690931782, Press = 0.331814495892736 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 295.00135 -13783.508 0 -13707.282 628.6161 31274.513 35000 296.20383 -13780.292 0 -13703.756 -184.69921 31285.238 Loop time of 7.41318 on 1 procs for 1000 steps with 2000 atoms Performance: 11.655 ns/day, 2.059 hours/ns, 134.895 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2093 | 7.2093 | 7.2093 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084885 | 0.084885 | 0.084885 | 0.0 | 1.15 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.089139 | 0.089139 | 0.089139 | 0.0 | 1.20 Other | | 0.0298 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196363 ave 196363 max 196363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196363 Ave neighs/atom = 98.1815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683809063908, Press = 0.0408035397990258 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 296.20383 -13780.292 0 -13703.756 -184.69921 31285.238 36000 285.62833 -13780.969 0 -13707.166 456.41073 31278.074 Loop time of 6.16241 on 1 procs for 1000 steps with 2000 atoms Performance: 14.020 ns/day, 1.712 hours/ns, 162.274 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 | 6.0181 | 6.0181 | 6.0181 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039772 | 0.039772 | 0.039772 | 0.0 | 0.65 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.090187 | 0.090187 | 0.090187 | 0.0 | 1.46 Other | | 0.01434 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196018 ave 196018 max 196018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196018 Ave neighs/atom = 98.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704506049635, Press = -0.0560818478483643 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 285.62833 -13780.969 0 -13707.166 456.41073 31278.074 37000 294.61281 -13780.056 0 -13703.931 -614.25979 31287.821 Loop time of 6.41487 on 1 procs for 1000 steps with 2000 atoms Performance: 13.469 ns/day, 1.782 hours/ns, 155.888 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2466 | 6.2466 | 6.2466 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026874 | 0.026874 | 0.026874 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12745 | 0.12745 | 0.12745 | 0.0 | 1.99 Other | | 0.01395 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196070 ave 196070 max 196070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196070 Ave neighs/atom = 98.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.637013491673, Press = -0.741783800068787 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 294.61281 -13780.056 0 -13703.931 -614.25979 31287.821 38000 282.74723 -13779.983 0 -13706.923 -1110.5 31293.692 Loop time of 6.10601 on 1 procs for 1000 steps with 2000 atoms Performance: 14.150 ns/day, 1.696 hours/ns, 163.773 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9466 | 5.9466 | 5.9466 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025103 | 0.025103 | 0.025103 | 0.0 | 0.41 Output | 0.013503 | 0.013503 | 0.013503 | 0.0 | 0.22 Modify | 0.1076 | 0.1076 | 0.1076 | 0.0 | 1.76 Other | | 0.01325 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195821 ave 195821 max 195821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195821 Ave neighs/atom = 97.9105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.630002115273, Press = -0.47841532538754 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 282.74723 -13779.983 0 -13706.923 -1110.5 31293.692 39000 288.53589 -13780.035 0 -13705.48 -2694.0518 31309.144 Loop time of 6.25016 on 1 procs for 1000 steps with 2000 atoms Performance: 13.824 ns/day, 1.736 hours/ns, 159.996 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1382 | 6.1382 | 6.1382 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022368 | 0.022368 | 0.022368 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.078513 | 0.078513 | 0.078513 | 0.0 | 1.26 Other | | 0.0111 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195915 ave 195915 max 195915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195915 Ave neighs/atom = 97.9575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.687758582498, Press = 0.212970990538841 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 288.53589 -13780.035 0 -13705.48 -2694.0518 31309.144 40000 306.10505 -13780.285 0 -13701.19 -2972.109 31311.482 Loop time of 5.23295 on 1 procs for 1000 steps with 2000 atoms Performance: 16.511 ns/day, 1.454 hours/ns, 191.097 timesteps/s 90.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1006 | 5.1006 | 5.1006 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036145 | 0.036145 | 0.036145 | 0.0 | 0.69 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.084716 | 0.084716 | 0.084716 | 0.0 | 1.62 Other | | 0.01143 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195329 ave 195329 max 195329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195329 Ave neighs/atom = 97.6645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73216991541, Press = 0.767255658216768 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 306.10505 -13780.285 0 -13701.19 -2972.109 31311.482 41000 292.17735 -13780.311 0 -13704.815 -133.67777 31284.867 Loop time of 5.81473 on 1 procs for 1000 steps with 2000 atoms Performance: 14.859 ns/day, 1.615 hours/ns, 171.977 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 | 5.6822 | 5.6822 | 5.6822 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022646 | 0.022646 | 0.022646 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.098298 | 0.098298 | 0.098298 | 0.0 | 1.69 Other | | 0.01161 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195359 ave 195359 max 195359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195359 Ave neighs/atom = 97.6795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839340038922, Press = 0.342835014448726 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 292.17735 -13780.311 0 -13704.815 -133.67777 31284.867 42000 286.63692 -13778.826 0 -13704.762 2055.9578 31264.801 Loop time of 5.9542 on 1 procs for 1000 steps with 2000 atoms Performance: 14.511 ns/day, 1.654 hours/ns, 167.949 timesteps/s 79.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7875 | 5.7875 | 5.7875 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036118 | 0.036118 | 0.036118 | 0.0 | 0.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.082547 | 0.082547 | 0.082547 | 0.0 | 1.39 Other | | 0.048 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195920 ave 195920 max 195920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195920 Ave neighs/atom = 97.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874093409106, Press = 0.972296518209509 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 286.63692 -13778.826 0 -13704.762 2055.9578 31264.801 43000 297.52095 -13779.635 0 -13702.759 2500.4113 31260.444 Loop time of 7.12254 on 1 procs for 1000 steps with 2000 atoms Performance: 12.130 ns/day, 1.978 hours/ns, 140.399 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9893 | 6.9893 | 6.9893 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034971 | 0.034971 | 0.034971 | 0.0 | 0.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.086947 | 0.086947 | 0.086947 | 0.0 | 1.22 Other | | 0.01133 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196662 ave 196662 max 196662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196662 Ave neighs/atom = 98.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956368301945, Press = 0.465675517541342 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 297.52095 -13779.635 0 -13702.759 2500.4113 31260.444 44000 289.37355 -13784.159 0 -13709.388 1100.3912 31269.485 Loop time of 5.50386 on 1 procs for 1000 steps with 2000 atoms Performance: 15.698 ns/day, 1.529 hours/ns, 181.691 timesteps/s 85.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3543 | 5.3543 | 5.3543 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04329 | 0.04329 | 0.04329 | 0.0 | 0.79 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.094667 | 0.094667 | 0.094667 | 0.0 | 1.72 Other | | 0.01159 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196458 ave 196458 max 196458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196458 Ave neighs/atom = 98.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931824954793, Press = 0.55980190585439 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 289.37355 -13784.159 0 -13709.388 1100.3912 31269.485 45000 287.24356 -13780.925 0 -13706.704 1397.4269 31268.798 Loop time of 5.96297 on 1 procs for 1000 steps with 2000 atoms Performance: 14.489 ns/day, 1.656 hours/ns, 167.702 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 | 5.8458 | 5.8458 | 5.8458 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022653 | 0.022653 | 0.022653 | 0.0 | 0.38 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.083501 | 0.083501 | 0.083501 | 0.0 | 1.40 Other | | 0.01105 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196284 ave 196284 max 196284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196284 Ave neighs/atom = 98.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926191643401, Press = 0.32798343466336 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 287.24356 -13780.925 0 -13706.704 1397.4269 31268.798 46000 309.98479 -13779.133 0 -13699.035 1680.1268 31269.947 Loop time of 5.96584 on 1 procs for 1000 steps with 2000 atoms Performance: 14.482 ns/day, 1.657 hours/ns, 167.621 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 | 5.8441 | 5.8441 | 5.8441 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030882 | 0.030882 | 0.030882 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.079648 | 0.079648 | 0.079648 | 0.0 | 1.34 Other | | 0.01114 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196211 ave 196211 max 196211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196211 Ave neighs/atom = 98.1055 Neighbor list builds = 0 Dangerous builds = 0 31282.3871892533 ALL DONE Total wall time: 0:05:28 3921883350706 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 303.66969 -13776.299 0 -13697.834 287.2418 31284.788 47000 323.18311 -13779.365 0 -13695.857 -1608.8086 31303.176 Loop time of 5.379 on 1 procs for 1000 steps with 2000 atoms Performance: 16.062 ns/day, 1.494 hours/ns, 185.908 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2477 | 5.2477 | 5.2477 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.097772 | 0.097772 | 0.097772 | 0.0 | 1.82 Other | | 0.01137 | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197141 ave 197141 max 197141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197141 Ave neighs/atom = 98.5705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902726946934, Press = 0.812294996723961 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 244.52564 -13791.377 0 -13728.194 -697.33724 31274.115 48000 261.49833 -13791.372 0 -13723.803 -240.35083 31269.823 Loop time of 5.14178 on 1 procs for 1000 steps with 2000 atoms Performance: 16.804 ns/day, 1.428 hours/ns, 194.485 timesteps/s 84.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0331 | 5.0331 | 5.0331 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02185 | 0.02185 | 0.02185 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.075388 | 0.075388 | 0.075388 | 0.0 | 1.47 Other | | 0.01145 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196141 ave 196141 max 196141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196141 Ave neighs/atom = 98.0705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915393627283, Press = 0.593340772944282 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 261.49833 -13791.372 0 -13723.803 -240.35083 31269.823 49000 251.95827 -13792.906 0 -13727.802 434.95519 31261.909 Loop time of 4.7743 on 1 procs for 1000 steps with 2000 atoms Performance: 18.097 ns/day, 1.326 hours/ns, 209.455 timesteps/s 89.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6384 | 4.6384 | 4.6384 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045449 | 0.045449 | 0.045449 | 0.0 | 0.95 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.079232 | 0.079232 | 0.079232 | 0.0 | 1.66 Other | | 0.0112 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196502 ave 196502 max 196502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196502 Ave neighs/atom = 98.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.974096185677, Press = -0.218773744971991 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 251.95827 -13792.906 0 -13727.802 434.95519 31261.909 50000 258.327 -13791.092 0 -13724.343 -2615.6117 31292.794 Loop time of 4.3633 on 1 procs for 1000 steps with 2000 atoms Performance: 19.802 ns/day, 1.212 hours/ns, 229.184 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2629 | 4.2629 | 4.2629 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022407 | 0.022407 | 0.022407 | 0.0 | 0.51 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.066454 | 0.066454 | 0.066454 | 0.0 | 1.52 Other | | 0.0115 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197007 ave 197007 max 197007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197007 Ave neighs/atom = 98.5035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.010686208612, Press = 0.384080288402356 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 258.327 -13791.092 0 -13724.343 -2615.6117 31292.794 51000 248.10683 -13791.593 0 -13727.485 385.03568 31262.429 Loop time of 4.32395 on 1 procs for 1000 steps with 2000 atoms Performance: 19.982 ns/day, 1.201 hours/ns, 231.270 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2251 | 4.2251 | 4.2251 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 0.50 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.065839 | 0.065839 | 0.065839 | 0.0 | 1.52 Other | | 0.01138 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195847 ave 195847 max 195847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195847 Ave neighs/atom = 97.9235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.04190893319, Press = 2.12202896461339 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 248.10683 -13791.593 0 -13727.485 385.03568 31262.429 52000 256.3834 -13790.111 0 -13723.864 3404.6747 31238.1 Loop time of 4.27481 on 1 procs for 1000 steps with 2000 atoms Performance: 20.211 ns/day, 1.187 hours/ns, 233.928 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1786 | 4.1786 | 4.1786 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020921 | 0.020921 | 0.020921 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.064268 | 0.064268 | 0.064268 | 0.0 | 1.50 Other | | 0.011 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196600 ave 196600 max 196600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196600 Ave neighs/atom = 98.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.044932405935, Press = 0.421466400759237 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 256.3834 -13790.111 0 -13723.864 3404.6747 31238.1 53000 256.89648 -13793.488 0 -13727.109 1203.638 31254.323 Loop time of 4.29974 on 1 procs for 1000 steps with 2000 atoms Performance: 20.094 ns/day, 1.194 hours/ns, 232.572 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2033 | 4.2033 | 4.2033 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020943 | 0.020943 | 0.020943 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.064124 | 0.064124 | 0.064124 | 0.0 | 1.49 Other | | 0.01134 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197287 ave 197287 max 197287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197287 Ave neighs/atom = 98.6435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.08360990948, Press = 0.780480955089512 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 256.89648 -13793.488 0 -13727.109 1203.638 31254.323 54000 251.32061 -13790.582 0 -13725.643 67.649297 31267.08 Loop time of 4.37393 on 1 procs for 1000 steps with 2000 atoms Performance: 19.753 ns/day, 1.215 hours/ns, 228.627 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2715 | 4.2715 | 4.2715 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022649 | 0.022649 | 0.022649 | 0.0 | 0.52 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.068102 | 0.068102 | 0.068102 | 0.0 | 1.56 Other | | 0.01167 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197172 ave 197172 max 197172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197172 Ave neighs/atom = 98.586 Neighbor list builds = 0 Dangerous builds = 0 31266.9879041655 ALL DONE Total wall time: 0:05:51