LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (40.9 40.9 40.9) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -11400 0 -11248.467 2365.669 68417.937 1000 297.05798 -11245.793 0 -11092.24 104.65806 69673.032 Loop time of 11.7162 on 1 procs for 1000 steps with 4000 atoms Performance: 7.374 ns/day, 3.254 hours/ns, 85.352 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 | 11.433 | 11.433 | 11.433 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049032 | 0.049032 | 0.049032 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17028 | 0.17028 | 0.17028 | 0.0 | 1.45 Other | | 0.06416 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324920 ave 324920 max 324920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324920 Ave neighs/atom = 81.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 297.05798 -11245.793 0 -11092.24 104.65806 69673.032 2000 289.01656 -11255.094 0 -11105.698 -18.608785 69607.924 Loop time of 13.7125 on 1 procs for 1000 steps with 4000 atoms Performance: 6.301 ns/day, 3.809 hours/ns, 72.926 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.417 | 13.417 | 13.417 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02698 | 0.02698 | 0.02698 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21983 | 0.21983 | 0.21983 | 0.0 | 1.60 Other | | 0.04848 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326326 ave 326326 max 326326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326326 Ave neighs/atom = 81.5815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 289.01656 -11255.094 0 -11105.698 -18.608785 69607.924 3000 298.7011 -11251.894 0 -11097.492 740.99591 69594.823 Loop time of 15.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 5.488 ns/day, 4.374 hours/ns, 63.513 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 | 15.496 | 15.496 | 15.496 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02631 | 0.02631 | 0.02631 | 0.0 | 0.17 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20621 | 0.20621 | 0.20621 | 0.0 | 1.31 Other | | 0.01661 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326681 ave 326681 max 326681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326681 Ave neighs/atom = 81.6702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 298.7011 -11251.894 0 -11097.492 740.99591 69594.823 4000 291.83688 -11253.068 0 -11102.214 181.90685 69612.732 Loop time of 14.4364 on 1 procs for 1000 steps with 4000 atoms Performance: 5.985 ns/day, 4.010 hours/ns, 69.269 timesteps/s 60.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.137 | 14.137 | 14.137 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02609 | 0.02609 | 0.02609 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24119 | 0.24119 | 0.24119 | 0.0 | 1.67 Other | | 0.03204 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326590 ave 326590 max 326590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326590 Ave neighs/atom = 81.6475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 291.83688 -11253.068 0 -11102.214 181.90685 69612.732 5000 293.79985 -11255.876 0 -11104.008 533.54727 69571.605 Loop time of 13.2003 on 1 procs for 1000 steps with 4000 atoms Performance: 6.545 ns/day, 3.667 hours/ns, 75.756 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073868 | 0.073868 | 0.073868 | 0.0 | 0.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20787 | 0.20787 | 0.20787 | 0.0 | 1.57 Other | | 0.01595 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326769 ave 326769 max 326769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326769 Ave neighs/atom = 81.6923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 288.995784472751, Press = -284.24255259306 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 293.79985 -11255.876 0 -11104.008 533.54727 69571.605 6000 298.27419 -11252.703 0 -11098.522 162.50698 69621.389 Loop time of 17.688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.885 ns/day, 4.913 hours/ns, 56.536 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.394 | 17.394 | 17.394 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026853 | 0.026853 | 0.026853 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22628 | 0.22628 | 0.22628 | 0.0 | 1.28 Other | | 0.04112 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326772 ave 326772 max 326772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326772 Ave neighs/atom = 81.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922254755898, Press = -48.1381731758927 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 298.27419 -11252.703 0 -11098.522 162.50698 69621.389 7000 293.56729 -11255.369 0 -11103.621 208.31167 69598.661 Loop time of 14.0791 on 1 procs for 1000 steps with 4000 atoms Performance: 6.137 ns/day, 3.911 hours/ns, 71.027 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.776 | 13.776 | 13.776 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025859 | 0.025859 | 0.025859 | 0.0 | 0.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.261 | 0.261 | 0.261 | 0.0 | 1.85 Other | | 0.01626 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326742 ave 326742 max 326742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326742 Ave neighs/atom = 81.6855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947180101455, Press = -21.0207488356598 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 293.56729 -11255.369 0 -11103.621 208.31167 69598.661 8000 296.04745 -11250.484 0 -11097.454 -1488.362 69743.654 Loop time of 13.5477 on 1 procs for 1000 steps with 4000 atoms Performance: 6.377 ns/day, 3.763 hours/ns, 73.813 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.26 | 13.26 | 13.26 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063607 | 0.063607 | 0.063607 | 0.0 | 0.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18081 | 0.18081 | 0.18081 | 0.0 | 1.33 Other | | 0.04358 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326658 ave 326658 max 326658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326658 Ave neighs/atom = 81.6645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.143519419743, Press = -10.9896762112292 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 296.04745 -11250.484 0 -11097.454 -1488.362 69743.654 9000 291.48411 -11256.078 0 -11105.406 -1209.2146 69678.446 Loop time of 14.5343 on 1 procs for 1000 steps with 4000 atoms Performance: 5.945 ns/day, 4.037 hours/ns, 68.803 timesteps/s 61.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.227 | 14.227 | 14.227 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069347 | 0.069347 | 0.069347 | 0.0 | 0.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22183 | 0.22183 | 0.22183 | 0.0 | 1.53 Other | | 0.01628 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326368 ave 326368 max 326368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326368 Ave neighs/atom = 81.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819537762881, Press = -0.893244772222374 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 291.48411 -11256.078 0 -11105.406 -1209.2146 69678.446 10000 294.78763 -11254.133 0 -11101.754 201.59061 69601.575 Loop time of 14.0532 on 1 procs for 1000 steps with 4000 atoms Performance: 6.148 ns/day, 3.904 hours/ns, 71.158 timesteps/s 62.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.796 | 13.796 | 13.796 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042265 | 0.042265 | 0.042265 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18277 | 0.18277 | 0.18277 | 0.0 | 1.30 Other | | 0.0324 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326592 ave 326592 max 326592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326592 Ave neighs/atom = 81.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903170477834, Press = -0.784469905130568 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 294.78763 -11254.133 0 -11101.754 201.59061 69601.575 11000 296.59986 -11252.298 0 -11098.982 -379.97422 69657.376 Loop time of 11.4682 on 1 procs for 1000 steps with 4000 atoms Performance: 7.534 ns/day, 3.186 hours/ns, 87.198 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.272 | 11.272 | 11.272 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02488 | 0.02488 | 0.02488 | 0.0 | 0.22 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15582 | 0.15582 | 0.15582 | 0.0 | 1.36 Other | | 0.01566 | | | 0.14 Nlocal: 4000 ave 4000 max 4min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327033 ave 327033 max 327033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327033 Ave neighs/atom = 81.7583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070830480288, Press = -0.3971407677903 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 253.41818 -11270.155 0 -11139.16 -597.53162 69511.92 12000 250.50509 -11273.325 0 -11143.836 534.93461 69413.251 Loop time of 15.6913 on 1 procs for 1000 steps with 4000 atoms Performance: 5.506 ns/day, 4.359 hours/ns, 63.729 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.411 | 15.411 | 15.411 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038648 | 0.038648 | 0.038648 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.21667 | 0.21667 | 0.21667 | 0.0 | 1.38 Other | | 0.02496 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327093 ave 327093 max 327093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327093 Ave neighs/atom = 81.7733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070343269917, Press = -3.19034770070724 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 250.50509 -11273.325 0 -11143.836 534.93461 69413.251 13000 254.03747 -11272.196 0 -11140.881 1435.7364 69371.693 Loop time of 12.0854 on 1 procs for 1000 steps with 4000 atoms Performance: 7.149 ns/day, 3.357 hours/ns, 82.744 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 | 11.838 | 11.838 | 11.838 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026187 | 0.026187 | 0.026187 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20423 | 0.20423 | 0.20423 | 0.0 | 1.69 Other | | 0.0169 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327103 ave 327103 max 327103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327103 Ave neighs/atom = 81.7758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.969667300413, Press = 3.19124597911616 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 254.03747 -11272.196 0 -11140.881 1435.7364 69371.693 14000 251.15521 -11273.085 0 -11143.26 -1159.6323 69524.55 Loop time of 12.0423 on 1 procs for 1000 steps with 4000 atoms Performance: 7.175 ns/day, 3.345 hours/ns, 83.040 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.832 | 11.832 | 11.832 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024484 | 0.024484 | 0.024484 | 0.0 | 0.20 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16903 | 0.16903 | 0.16903 | 0.0 | 1.40 Other | | 0.01642 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327172 ave 327172 max 327172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327172 Ave neighs/atom = 81.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.947721717703, Press = 2.49166411292132 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 251.15521 -11273.085 0 -11143.26 -1159.6323 69524.55 15000 258.47259 -11272.74 0 -11139.133 404.221 69431.936 Loop time of 14.3311 on 1 procs for 1000 steps with 4000 atoms Performance: 6.029 ns/day, 3.981 hours/ns, 69.778 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.121 | 14.121 | 14.121 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026164 | 0.026164 | 0.026164 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16719 | 0.16719 | 0.16719 | 0.0 | 1.17 Other | | 0.01689 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327041 ave 327041 max 327041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327041 Ave neighs/atom = 81.7602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.821380379159, Press = -0.566141551314572 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 258.47259 -11272.74 0 -11139.133 404.221 69431.936 16000 250.01354 -11271.717 0 -11142.482 47.563874 69455.104 Loop time of 14.7368 on 1 procs for 1000 steps with 4000 atoms Performance: 5.863 ns/day, 4.094 hours/ns, 67.857 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.498 | 14.498 | 14.498 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058295 | 0.058295 | 0.058295 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16288 | 0.16288 | 0.16288 | 0.0 | 1.11 Other | | 0.01743 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327082 ave 327082 max 327082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327082 Ave neighs/atom = 81.7705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856580395092, Press = 2.42284708456142 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 250.01354 -11271.717 0 -11142.482 47.563874 69455.104 17000 252.13983 -11275.419 0 -11145.085 -656.61896 69470.104 Loop time of 11.6798 on 1 procs for 1000 steps with 4000 atoms Performance: 7.397 ns/day, 3.244 hours/ns, 85.618 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.426 | 11.426 | 11.426 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060309 | 0.060309 | 0.060309 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 1.38 Other | | 0.03227 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326974 ave 326974 max 326974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326974 Ave neighs/atom = 81.7435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846611228427, Press = 1.13700205996649 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 252.13983 -11275.419 0 -11145.085 -656.61896 69470.104 18000 252.68827 -11270.637 0 -11140.019 -521.25408 69502.43 Loop time of 13.7261 on 1 procs for 1000 steps with 4000 atoms Performance: 6.295 ns/day, 3.813 hours/ns, 72.854 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 | 13.444 | 13.444 | 13.444 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054576 | 0.054576 | 0.054576 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.21036 | 0.21036 | 0.21036 | 0.0 | 1.53 Other | | 0.01687 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327141 ave 327141 max 327141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327141 Ave neighs/atom = 81.7853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.769607834688, Press = -0.0133026158246902 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 252.68827 -11270.637 0 -11140.019 -521.25408 69502.43 19000 255.63173 -11269.245 0 -11137.106 778.64695 69434.942 Loop time of 12.5581 on 1 procs for 1000 steps with 4000 atoms Performance: 6.880 ns/day, 3.488 hours/ns, 79.630 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.35 | 12.35 | 12.35 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13735 | 0.13735 | 0.13735 | 0.0 | 1.09 Other | | 0.04573 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327081 ave 327081 max 327081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327081 Ave neighs/atom = 81.7703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.842851225163, Press = 2.17462847238674 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 255.63173 -11269.245 0 -11137.106 778.64695 69434.942 20000 253.6747 -11275.122 0 -11143.995 -444.27853 69463.954 Loop time of 14.9366 on 1 procs for 1000 steps with 4000 atoms Performance: 5.784 ns/day, 4.149 hours/ns, 66.950 timesteps/s 59.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.579 | 14.579 | 14.579 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054142 | 0.054142 | 0.054142 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2869 | 0.2869 | 0.2869 | 0.0 | 1.92 Other | | 0.01691 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327201 ave 327201 max 327201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327201 Ave neighs/atom = 81.8003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897825198024, Press = -0.891025555748498 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 253.6747 -11275.122 0 -11143.995 -444.27853 69463.954 21000 256.01764 -11274.473 0 -11142.134 885.14113 69386.711 Loop time of 14.1488 on 1 procs for 1000 steps with 4000 atoms Performance: 6.107 ns/day, 3.930 hours/ns, 70.677 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.845 | 13.845 | 13.845 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058203 | 0.058203 | 0.058203 | 0.0 | 0.41 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21317 | 0.21317 | 0.21317 | 0.0 | 1.51 Other | | 0.03216 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327236 ave 327236 max 327236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327236 Ave neighs/atom = 81.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.804632190392, Press = 0.0687305074381933 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 256.01764 -11274.473 0 -11142.134 885.14113 69386.711 22000 246.62004 -11273.872 0 -11146.391 -275.13291 69456.592 Loop time of 10.804 on 1 procs for 1000 steps with 4000 atoms Performance: 7.997 ns/day, 3.001 hours/ns, 92.558 timesteps/s 77.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.597 | 10.597 | 10.597 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044054 | 0.044054 | 0.044054 | 0.0 | 0.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14695 | 0.14695 | 0.14695 | 0.0 | 1.36 Other | | 0.01612 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327162 ave 327162 max 327162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327162 Ave neighs/atom = 81.7905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.816666939209, Press = 2.24615197199923 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 246.62004 -11273.872 0 -11146.391 -275.13291 69456.592 23000 251.81859 -11272.085 0 -11141.917 -636.215 69496.191 Loop time of 11.2932 on 1 procs for 1000 steps with 4000 atoms Performance: 7.651 ns/day, 3.137 hours/ns, 88.549 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.108 | 11.108 | 11.108 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024629 | 0.024629 | 0.024629 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13115 | 0.13115 | 0.13115 | 0.0 | 1.16 Other | | 0.0295 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327093 ave 327093 max 327093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327093 Ave neighs/atom = 81.7733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.802265127623, Press = 0.369311170237642 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 251.81859 -11272.085 0 -11141.917 -636.215 69496.191 24000 255.61658 -11273.177 0 -11141.045 921.25907 69394.515 Loop time of 12.285 on 1 procs for 1000 steps with 4000 atoms Performance: 7.033 ns/day, 3.412 hours/ns, 81.400 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.052 | 12.052 | 12.052 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038702 | 0.038702 | 0.038702 | 0.0 | 0.32 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.1768 | 0.1768 | 0.1768 | 0.0 | 1.44 Other | | 0.01713 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326962 ave 326962 max 326962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326962 Ave neighs/atom = 81.7405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855231470414, Press = -2.22592123461605 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 255.61658 -11273.177 0 -11141.045 921.25907 69394.515 25000 255.18889 -11272.228 0 -11140.318 -212.24214 69467.369 Loop time of 11.6688 on 1 procs for 1000 steps with 4000 atoms Performance: 7.404 ns/day, 3.241 hours/ns, 85.699 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.441 | 11.441 | 11.441 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025558 | 0.025558 | 0.025558 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16545 | 0.16545 | 0.16545 | 0.0 | 1.42 Other | | 0.03686 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327106 ave 327106 max 327106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327106 Ave neighs/atom = 81.7765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902808503374, Press = 1.28021397354309 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 255.18889 -11272.228 0 -11140.318 -212.24214 69467.369 26000 251.39363 -11275.141 0 -11145.193 341.7365 69410.997 Loop time of 11.1001 on 1 procs for 1000 steps with 4000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.089 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.931 | 10.931 | 10.931 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12718 | 0.12718 | 0.12718 | 0.0 | 1.15 Other | | 0.01681 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327095 ave 327095 max 327095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327095 Ave neighs/atom = 81.7738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935018020342, Press = 1.20531597735694 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 251.39363 -11275.141 0 -11145.193 341.7365 69410.997 27000 253.27784 -11271.387 0 -11140.465 -588.60009 69503.631 Loop time of 11.6353 on 1 procs for 1000 steps with 4000 atoms Performance: 7.426 ns/day, 3.232 hours/ns, 85.945 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.409 | 11.409 | 11.409 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05788 | 0.05788 | 0.05788 | 0.0 | 0.50 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15169 | 0.15169 | 0.15169 | 0.0 | 1.30 Other | | 0.01676 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327253 ave 327253 max 327253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327253 Ave neighs/atom = 81.8132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.9113251473, Press = 0.0980796525746095 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 253.27784 -11271.387 0 -11140.465 -588.60009 69503.631 28000 256.89275 -11273.97 0 -11141.179 474.59436 69415.106 Loop time of 13.5415 on 1 procs for 1000 steps with 4000 atoms Performance: 6.380 ns/day, 3.762 hours/ns, 73.847 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 | 13.314 | 13.314 | 13.314 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039438 | 0.039438 | 0.039438 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1549 | 0.1549 | 0.1549 | 0.0 | 1.14 Other | | 0.03328 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327100 ave 327100 max 327100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327100 Ave neighs/atom = 81.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913554932519, Press = -0.0117512733402733 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 256.89275 -11273.97 0 -11141.179 474.59436 69415.106 29000 246.45649 -11274.204 0 -11146.808 772.16999 69393.748 Loop time of 11.8872 on 1 procs for 1000 steps with 4000 atoms Performance: 7.268 ns/day, 3.302 hours/ns, 84.124 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19742 | 0.19742 | 0.19742 | 0.0 | 1.66 Other | | 0.01665 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327097 ave 327097 max 327097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327097 Ave neighs/atom = 81.7742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870814395977, Press = 1.01770667590423 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 246.45649 -11274.204 0 -11146.808 772.16999 69393.748 30000 255.82487 -11271.52 0 -11139.281 -343.89944 69487.569 Loop time of 11.5995 on 1 procs for 1000 steps with 4000 atoms Performance: 7.449 ns/day, 3.222 hours/ns, 86.210 timesteps/s 75.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.342 | 11.342 | 11.342 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029847 | 0.029847 | 0.029847 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1947 | 0.1947 | 0.1947 | 0.0 | 1.68 Other | | 0.0325 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327179 ave 327179 max 327179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327179 Ave neighs/atom = 81.7947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.845718089326, Press = -1.1328692996768 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 255.82487 -11271.52 0 -11139.281 -343.89944 69487.569 31000 252.16713 -11273.335 0 -11142.987 283.15993 69429.014 Loop time of 10.8917 on 1 procs for 1000 steps with 4000 atoms Performance: 7.933 ns/day, 3.025 hours/ns, 91.813 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.662 | 10.662 | 10.662 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025 | 0.025 | 0.025 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16014 | 0.16014 | 0.16014 | 0.0 | 1.47 Other | | 0.04434 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327072 ave 327072 max 327072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327072 Ave neighs/atom = 81.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.804814835543, Press = 1.32519933084826 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 252.16713 -11273.335 0 -11142.987 283.15993 69429.014 32000 250.4876 -11274.445 0 -11144.965 -599.47749 69476.423 Loop time of 11.4473 on 1 procs for 1000 steps with 4000 atoms Performance: 7.548 ns/day, 3.180 hours/ns, 87.357 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.254 | 11.254 | 11.254 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 1.32 Other | | 0.01679 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327014 ave 327014 max 327014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327014 Ave neighs/atom = 81.7535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.8335877422, Press = 0.632284130580154 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 250.4876 -11274.445 0 -11144.965 -599.47749 69476.423 33000 254.99302 -11273.052 0 -11141.243 -1146.4717 69519.149 Loop time of 10.1722 on 1 procs for 1000 steps with 4000 atoms Performance: 8.494 ns/day, 2.826 hours/ns, 98.307 timesteps/s 87.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9718 | 9.9718 | 9.9718 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026318 | 0.026318 | 0.026318 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14065 | 0.14065 | 0.14065 | 0.0 | 1.38 Other | | 0.03341 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327011 ave 327011 max 327011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327011 Ave neighs/atom = 81.7528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.845269592461, Press = -0.269680215110683 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 254.99302 -11273.052 0 -11141.243 -1146.4717 69519.149 34000 253.45696 -11272.837 0 -11141.822 688.76387 69410.044 Loop time of 11.114 on 1 procs for 1000 steps with 4000 atoms Performance: 7.774 ns/day, 3.087 hours/ns, 89.977 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.898 | 10.898 | 10.898 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17305 | 0.17305 | 0.17305 | 0.0 | 1.56 Other | | 0.01705 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327059 ave 327059 max 327059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327059 Ave neighs/atom = 81.7648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858073555736, Press = 0.111203402510457 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 253.45696 -11272.837 0 -11141.822 688.76387 69410.044 35000 251.2597 -11273.127 0 -11143.248 -806.23451 69502.217 Loop time of 10.508 on 1 procs for 1000 steps with 4000 atoms Performance: 8.222 ns/day, 2.919 hours/ns, 95.165 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13086 | 0.13086 | 0.13086 | 0.0 | 1.25 Other | | 0.01626 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327030 ave 327030 max 327030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327030 Ave neighs/atom = 81.7575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893224914222, Press = 0.47807176224763 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 251.2597 -11273.127 0 -11143.248 -806.23451 69502.217 36000 253.64921 -11270.587 0 -11139.473 860.82689 69418.066 Loop time of 11.7836 on 1 procs for 1000 steps with 4000 atoms Performance: 7.332 ns/day, 3.273 hours/ns, 84.864 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.558 | 11.558 | 11.558 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038578 | 0.038578 | 0.038578 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16947 | 0.16947 | 0.16947 | 0.0 | 1.44 Other | | 0.01709 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327047 ave 327047 max 327047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327047 Ave neighs/atom = 81.7618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.960973960216, Press = -0.450947898301173 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 253.64921 -11270.587 0 -11139.473 860.82689 69418.066 37000 248.24471 -11274.192 0 -11145.872 -654.63899 69480.893 Loop time of 9.62112 on 1 procs for 1000 steps with 4000 atoms Performance: 8.980 ns/day, 2.673 hours/ns, 103.938 timesteps/s 85.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4431 | 9.4431 | 9.4431 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024177 | 0.024177 | 0.024177 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 1.27 Other | | 0.03153 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327003 ave 327003 max 327003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327003 Ave neighs/atom = 81.7507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.947273049736, Press = 0.335696904957426 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 248.24471 -11274.192 0 -11145.872 -654.63899 69480.893 38000 254.85078 -11271.732 0 -11139.997 -364.86449 69484.68 Loop time of 10.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 7.911 ns/day, 3.034 hours/ns, 91.563 timesteps/s 77.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.71 | 10.71 | 10.71 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024487 | 0.024487 | 0.024487 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13301 | 0.13301 | 0.13301 | 0.0 | 1.22 Other | | 0.05394 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327143 ave 327143 max 327143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327143 Ave neighs/atom = 81.7857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.9433405773, Press = -0.387667926340469 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 254.85078 -11271.732 0 -11139.997 -364.86449 69484.68 39000 253.85936 -11274.046 0 -11142.823 -344.89402 69465.958 Loop time of 10.7203 on 1 procs for 1000 steps with 4000 atoms Performance: 8.059 ns/day, 2.978 hours/ns, 93.281 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.523 | 10.523 | 10.523 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025466 | 0.025466 | 0.025466 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 1.44 Other | | 0.01675 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327020 ave 327020 max 327020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327020 Ave neighs/atom = 81.755 Neighbor list builds = 0 Dangerous builds = 0 69450.819446196 ALL DONE Total wall time: 0:08:11 = -1.31301457099384 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 338.96655 -11239.79 0 -11064.575 -764.71612 69800.843 40000 332.45415 -11232.169 0 -11060.32 215.10111 69794.747 Loop time of 11.0261 on 1 procs for 1000 steps with 4000 atoms Performance: 7.836 ns/day, 3.063 hours/ns, 90.694 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.801 | 10.801 | 10.801 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04224 | 0.04224 | 0.04224 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14212 | 0.14212 | 0.14212 | 0.0 | 1.29 Other | | 0.04057 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326137 ave 326137 max 326137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326137 Ave neighs/atom = 81.5343 Neighbor list builds = 0 Dangerous builds = 0 69809.146525236 ALL DONE Total wall time: 0:08:09