LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 0 0) to (40.497 40.497 40.497) 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, 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 -13473.832 0 -13322.3 2436.9976 66415.193 1000 304.40085 -13302.43 0 -13145.082 15.785896 68596.366 Loop time of 10.3782 on 1 procs for 1000 steps with 4000 atoms Performance: 8.325 ns/day, 2.883 hours/ns, 96.356 timesteps/s 60.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.076 | 10.076 | 10.076 | 0.0 | 97.09 Neigh | 0.050772 | 0.050772 | 0.050772 | 0.0 | 0.49 Comm | 0.040626 | 0.040626 | 0.040626 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17122 | 0.17122 | 0.17122 | 0.0 | 1.65 Other | | 0.03985 | | | 0.38 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: 247806 ave 247806 max 247806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247806 Ave neighs/atom = 61.9515 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 304.40085 -13302.43 0 -13145.082 15.785896 68596.366 2000 285.21455 -13313.851 0 -13166.421 131.1217 68422.525 Loop time of 10.8802 on 1 procs for 1000 steps with 4000 atoms Performance: 7.941 ns/day, 3.022 hours/ns, 91.910 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 97.47 Neigh | 0.011733 | 0.011733 | 0.011733 | 0.0 | 0.11 Comm | 0.036336 | 0.036336 | 0.036336 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19875 | 0.19875 | 0.19875 | 0.0 | 1.83 Other | | 0.02878 | | | 0.26 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: 247936 ave 247936 max 247936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247936 Ave neighs/atom = 61.984 Neighbor list builds = 1 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 285.21455 -13313.851 0 -13166.421 131.1217 68422.525 3000 295.56484 -13305.839 0 -13153.058 -210.28249 68554.652 Loop time of 10.5187 on 1 procs for 1000 steps with 4000 atoms Performance: 8.214 ns/day, 2.922 hours/ns, 95.069 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.262 | 10.262 | 10.262 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05192 | 0.05192 | 0.05192 | 0.0 | 0.49 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18881 | 0.18881 | 0.18881 | 0.0 | 1.79 Other | | 0.01587 | | | 0.15 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: 248434 ave 248434 max 248434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248434 Ave neighs/atom = 62.1085 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 295.56484 -13305.839 0 -13153.058 -210.28249 68554.652 4000 294.03211 -13310.253 0 -13158.264 -596.621 68535.408 Loop time of 11.0995 on 1 procs for 1000 steps with 4000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.095 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07761 | 0.07761 | 0.07761 | 0.0 | 0.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17778 | 0.17778 | 0.17778 | 0.0 | 1.60 Other | | 0.0164 | | | 0.15 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: 247608 ave 247608 max 247608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247608 Ave neighs/atom = 61.902 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 294.03211 -13310.253 0 -13158.264 -596.621 68535.408 5000 291.2408 -13310.072 0 -13159.526 -433.08556 68524.811 Loop time of 14.0529 on 1 procs for 1000 steps with 4000 atoms Performance: 6.148 ns/day, 3.904 hours/ns, 71.160 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.816 | 13.816 | 13.816 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027712 | 0.027712 | 0.027712 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17615 | 0.17615 | 0.17615 | 0.0 | 1.25 Other | | 0.03324 | | | 0.24 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: 247392 ave 247392 max 247392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247392 Ave neighs/atom = 61.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.252174485443, Press = 72.9154323257552 Setting up Verlet run ... Unit style : metal Current step : 5000 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 5000 291.2408 -13310.072 0 -13159.526 -433.08556 68524.811 6000 296.34591 -13309.215 0 -13156.031 350.1348 68461.778 Loop time of 9.82908 on 1 procs for 1000 steps with 4000 atoms Performance: 8.790 ns/day, 2.730 hours/ns, 101.739 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 | 9.5591 | 9.5591 | 9.5591 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05614 | 0.05614 | 0.05614 | 0.0 | 0.57 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16589 | 0.16589 | 0.16589 | 0.0 | 1.69 Other | | 0.04787 | | | 0.49 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: 247514 ave 247514 max 247514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247514 Ave neighs/atom = 61.8785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411629068057, Press = 21.8558295576893 Setting up Verlet run ... Unit style : metal Current step : 6000 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 6000 296.34591 -13309.215 0 -13156.031 350.1348 68461.778 7000 290.60587 -13308.377 0 -13158.159 710.69892 68447.368 Loop time of 10.3179 on 1 procs for 1000 steps with 4000 atoms Performance: 8.374 ns/day, 2.866 hours/ns, 96.919 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.116 | 10.116 | 10.116 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02491 | 0.02491 | 0.02491 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 1.56 Other | | 0.01631 | | | 0.16 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: 247858 ave 247858 max 247858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247858 Ave neighs/atom = 61.9645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.185095841039, Press = -6.41559916588764 Setting up Verlet run ... Unit style : metal Current step : 7000 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 7000 290.60587 -13308.377 0 -13158.159 710.69892 68447.368 8000 294.32295 -13310.112 0 -13157.973 -181.58348 68511.296 Loop time of 9.95763 on 1 procs for 1000 steps with 4000 atoms Performance: 8.677 ns/day, 2.766 hours/ns, 100.425 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6634 | 9.6634 | 9.6634 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051794 | 0.051794 | 0.051794 | 0.0 | 0.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.2136 | 0.2136 | 0.2136 | 0.0 | 2.15 Other | | 0.02886 | | | 0.29 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: 248816 ave 248816 max 248816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248816 Ave neighs/atom = 62.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.133862234331, Press = -8.5595763622436 Setting up Verlet run ... Unit style : metal Current step : 8000 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 8000 294.32295 -13310.112 0 -13157.973 -181.58348 68511.296 9000 295.24106 -13304.215 0 -13151.601 -2010.7034 68742.358 Loop time of 10.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 8.445 ns/day, 2.842 hours/ns, 97.747 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9971 | 9.9971 | 9.9971 | 0.0 | 97.72 Neigh | 0.012039 | 0.012039 | 0.012039 | 0.0 | 0.12 Comm | 0.027357 | 0.027357 | 0.027357 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17699 | 0.17699 | 0.17699 | 0.0 | 1.73 Other | | 0.01689 | | | 0.17 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: 247094 ave 247094 max 247094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247094 Ave neighs/atom = 61.7735 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.595478539941, Press = -6.99311412716761 Setting up Verlet run ... Unit style : metal Current step : 9000 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 9000 295.24106 -13304.215 0 -13151.601 -2010.7034 68742.358 10000 294.17001 -13309.616 0 -13157.556 -287.08365 68515.866 Loop time of 11.1723 on 1 procs for 1000 steps with 4000 atoms Performance: 7.733 ns/day, 3.103 hours/ns, 89.507 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.815 | 10.815 | 10.815 | 0.0 | 96.80 Neigh | 0.014163 | 0.014163 | 0.014163 | 0.0 | 0.13 Comm | 0.076825 | 0.076825 | 0.076825 | 0.0 | 0.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22192 | 0.22192 | 0.22192 | 0.0 | 1.99 Other | | 0.04437 | | | 0.40 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: 247276 ave 247276 max 247276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247276 Ave neighs/atom = 61.819 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.619714953501, Press = 5.94663823611897 Setting up Verlet run ... Unit style : metal Current step : 10000 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 10000 294.17001 -13309.616 0 -13157.556 -287.08365 68515.866 11000 296.61385 -13305.44 0 -13152.117 916.68804 68471.226 Loop time of 10.4535 on 1 procs for 1000 steps with 4000 atoms Performance: 8.265 ns/day, 2.904 hours/ns, 95.662 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.197 | 10.197 | 10.197 | 0.0 | 97.55 Neigh | 0.010215 | 0.010215 | 0.010215 | 0.0 | 0.10 Comm | 0.059158 | 0.059158 | 0.059158 | 0.0 | 0.57 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17176 | 0.17176 | 0.17176 | 0.0 | 1.64 Other | | 0.01539 | | | 0.15 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: 247606 ave 247606 max 247606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247606 Ave neighs/atom = 61.9015 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.84705180922, Press = -1.825920240503 Setting up Verlet run ... Unit style : metal Current step : 11000 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 11000 296.61385 -13305.44 0 -13152.117 916.68804 68471.226 12000 294.5461 -13311.298 0 -13159.044 290.91811 68451.105 Loop time of 8.69352 on 1 procs for 1000 steps with 4000 atoms Performance: 9.938 ns/day, 2.415 hours/ns, 115.028 timesteps/s 76.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5135 | 8.5135 | 8.5135 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024646 | 0.024646 | 0.024646 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13537 | 0.13537 | 0.13537 | 0.0 | 1.56 Other | | 0.01999 | | | 0.23 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: 248450 ave 248450 max 248450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248450 Ave neighs/atom = 62.1125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.887295143047, Press = 0.388463520967478 Setting up Verlet run ... Unit style : metal Current step : 12000 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 12000 294.5461 -13311.298 0 -13159.044 290.91811 68451.105 13000 298.55497 -13306.734 0 -13152.407 -1105.5901 68624.776 Loop time of 8.55933 on 1 procs for 1000 steps with 4000 atoms Performance: 10.094 ns/day, 2.378 hours/ns, 116.832 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 | 8.4019 | 8.4019 | 8.4019 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023369 | 0.023369 | 0.023369 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11838 | 0.11838 | 0.11838 | 0.0 | 1.38 Other | | 0.01565 | | | 0.18 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: 248940 ave 248940 max 248940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248940 Ave neighs/atom = 62.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.912595742794, Press = -2.59429976335727 Setting up Verlet run ... Unit style : metal Current step : 13000 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 13000 298.55497 -13306.734 0 -13152.407 -1105.5901 68624.776 14000 295.12354 -13310.447 0 -13157.894 -1647.86 68632.745 Loop time of 9.44758 on 1 procs for 1000 steps with 4000 atoms Performance: 9.145 ns/day, 2.624 hours/ns, 105.847 timesteps/s 70.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.205 | 9.205 | 9.205 | 0.0 | 90.0 | 97.34 Neigh | 0.07183 | 0.07183 | 0.07183 | 0.0 | 0.68 Comm | 0.030006 | 0.030006 | 0.030006 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.162 | 0.162 | 0.162 | 0.0 | 1.54 Other | | 0.01526 | | | 0.15 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: 248151 ave 248151 max 248151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248151 Ave neighs/atom = 62.0378 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.716276465111, Press = -2.10020454000682 Setting up Verlet run ... Unit style : metal Current step : 14000 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 14000 308.91269 -13295.384 0 -13135.703 432.84634 68651.147 15000 312.48716 -13300.79 0 -13139.261 -730.40487 68684.982 Loop time of 9.69447 on 1 procs for 1000 steps with 4000 atoms Performance: 8.912 ns/day, 2.693 hours/ns, 103.152 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 | 9.433 | 9.433 | 9.433 | 0.0 | 97.30 Neigh | 0.014162 | 0.014162 | 0.014162 | 0.0 | 0.15 Comm | 0.047416 | 0.047416 | 0.047416 | 0.0 | 0.49 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.18393 | 0.18393 | 0.18393 | 0.0 | 1.90 Other | | 0.01599 | | | 0.16 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: 247757 ave 247757 max 247757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247757 Ave neighs/atom = 61.9393 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.451865439892, Press = 1.59494778096286 Setting up Verlet run ... Unit style : metal Current step : 15000 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 15000 312.48716 -13300.79 0 -13139.261 -730.40487 68684.982 16000 314.91779 -13295.949 0 -13133.164 1222.0835 68569.667 Loop time of 12.3502 on 1 procs for 1000 steps with 4000 atoms Performance: 6.996 ns/day, 3.431 hours/ns, 80.971 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.024 | 12.024 | 12.024 | 0.0 | 97.36 Neigh | 0.010614 | 0.010614 | 0.010614 | 0.0 | 0.09 Comm | 0.038781 | 0.038781 | 0.038781 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24375 | 0.24375 | 0.24375 | 0.0 | 1.97 Other | | 0.03285 | | | 0.27 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: 247602 ave 247602 max 247602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247602 Ave neighs/atom = 61.9005 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.462772172766, Press = 3.29779044767034 Setting up Verlet run ... Unit style : metal Current step : 16000 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 16000 314.91779 -13295.949 0 -13133.164 1222.0835 68569.667 17000 309.47964 -13296.288 0 -13136.314 174.62196 68650.285 Loop time of 10.4647 on 1 procs for 1000 stes with 4000 atoms Performance: 7.963 ns/day, 3.014 hours/ns, 92.162 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.621 | 10.621 | 10.621 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040171 | 0.040171 | 0.040171 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17395 | 0.17395 | 0.17395 | 0.0 | 1.60 Other | | 0.01563 | | | 0.14 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: 249691 ave 249691 max 249691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249691 Ave neighs/atom = 62.4228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.804363699943, Press = 1.92324570062237 Setting up Verlet run ... Unit style : metal Current step : 17000 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 17000 271.41856 -13317.742 0 -13177.443 -105.82323 68383.615 18000 275.81467 -13325.223 0 -13182.652 -965.30665 68371.035 Loop time of 10.2916 on 1 procs for 1000 steps with 4000 atoms Performance: 8.395 ns/day, 2.859 hours/ns, 97.166 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.086 | 10.086 | 10.086 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024911 | 0.024911 | 0.024911 | 0.0 | 0.24 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16471 | 0.16471 | 0.16471 | 0.0 | 1.60 Other | | 0.016 | | | 0.16 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: 249028 ave 249028 max 249028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249028 Ave neighs/atom = 62.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.77507389643, Press = 0.0531001667665579 Setting up Verlet run ... Unit style : metal Current step : 18000 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 18000 275.81467 -13325.223 0 -13182.652 -965.30665 68371.035 19000 275.42145 -13319.965 0 -13177.597 -1466.6079 68481.088 Loop time of 11.1104 on 1 procs for 1000 steps with 4000 atoms Performance: 7.776 ns/day, 3.086 hours/ns, 90.006 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 | 10.845 | 10.845 | 10.845 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053036 | 0.053036 | 0.053036 | 0.0 | 0.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18369 | 0.18369 | 0.18369 | 0.0 | 1.65 Other | | 0.02856 | | | 0.26 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: 248764 ave 248764 max 248764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248764 Ave neighs/atom = 62.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.708246025531, Press = -0.646075403708247 Setting up Verlet run ... Unit style : metal Current step : 19000 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 19000 275.42145 -13319.965 0 -13177.597 -1466.6079 68481.088 20000 267.9699 -13319.839 0 -13181.322 -512.13198 68396.461 Loop time of 10.9612 on 1 procs for 1000 steps with 4000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.231 timesteps/s 59.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.708 | 10.708 | 10.708 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052088 | 0.052088 | 0.052088 | 0.0 | 0.48 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16932 | 0.16932 | 0.16932 | 0.0 | 1.54 Other | | 0.03146 | | | 0.29 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: 247739 ave 247739 max 247739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247739 Ave neighs/atom = 61.9348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.674382337044, Press = 0.0767067183145677 Setting up Verlet run ... Unit style : metal Current step : 20000 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 20000 267.9699 -13319.839 0 -13181.322 -512.13198 68396.461 21000 278.85997 -13318.911 0 -13174.765 -564.9025 68420.303 Loop time of 9.74716 on 1 procs for 1000 steps with 4000 atoms Performance: 8.864 ns/day, 2.708 hours/ns, 102.594 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4875 | 9.4875 | 9.4875 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04895 | 0.04895 | 0.04895 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19497 | 0.19497 | 0.19497 | 0.0 | 2.00 Other | | 0.01572 | | | 0.16 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: 248664 ave 248664 max 248664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248664 Ave neighs/atom = 62.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.722390743167, Press = -0.0682165755297236 Setting up Verlet run ... Unit style : metal Current step : 21000 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 21000 278.85997 -13318.911 0 -13174.765 -564.9025 68420.303 22000 273.66673 -13320.359 0 -13178.898 247.49256 68325.21 Loop time of 9.14287 on 1 procs for 1000 steps with 4000 atoms Performance: 9.450 ns/day, 2.540 hours/ns, 109.375 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9818 | 8.9818 | 8.9818 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024564 | 0.024564 | 0.024564 | 0.0 | 0.27 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12064 | 0.12064 | 0.12064 | 0.0 | 1.32 Other | | 0.01585 | | | 0.17 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: 248136 ave 248136 max 248136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248136 Ave neighs/atom = 62.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.740717050835, Press = 0.853323571658607 Setting up Verlet run ... Unit style : metal Current step : 22000 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 22000 273.66673 -13320.359 0 -13178.898 247.49256 68325.21 23000 274.72836 -13324.487 0 -13182.477 -600.97915 68346.616 Loop time of 11.5893 on 1 procs for 1000 steps with 4000 atoms Performance: 7.455 ns/day, 3.219 hours/ns, 86.286 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 | 11.283 | 11.283 | 11.283 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028968 | 0.028968 | 0.028968 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2614 | 0.2614 | 0.2614 | 0.0 | 2.26 Other | | 0.01634 | | | 0.14 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: 249067 ave 249067 max 249067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249067 Ave neighs/atom = 62.2668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.760842912828, Press = 0.642868803937693 Setting up Verlet run ... Unit style : metal Current step : 23000 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 23000 274.72836 -13324.487 0 -13182.477 -600.97915 68346.616 24000 270.83166 -13320.663 0 -13180.667 281.01739 68320.934 Loop time of 9.92562 on 1 procs for 1000 steps with 4000 atoms Performance: 8.705 ns/day, 2.757 hours/ns, 100.749 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6556 | 9.6556 | 9.6556 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024579 | 0.024579 | 0.024579 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2296 | 0.2296 | 0.2296 | 0.0 | 2.31 Other | | 0.01578 | | | 0.16 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: 248397 ave 248397 max 248397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248397 Ave neighs/atom = 62.0992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.656468854715, Press = 0.564158575893711 Setting up Verlet run ... Unit style : metal Current step : 24000 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 24000 270.83166 -13320.663 0 -13180.667 281.01739 68320.934 25000 279.34662 -13321.344 0 -13176.947 329.82361 68313.899 Loop time of 9.23682 on 1 procs for 1000 steps with 4000 atoms Performance: 9.354 ns/day, 2.566 hours/ns, 108.262 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0278 | 9.0278 | 9.0278 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024332 | 0.024332 | 0.024332 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16905 | 0.16905 | 0.16905 | 0.0 | 1.83 Other | | 0.01558 | | | 0.17 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: 249242 ave 249242 max 249242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249242 Ave neighs/atom = 62.3105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.666503049526, Press = 1.03100956703894 Setting up Verlet run ... Unit style : metal Current step : 25000 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 25000 279.34662 -13321.344 0 -13176.947 329.82361 68313.899 26000 278.27753 -13318.383 0 -13174.538 -180.82305 68390.052 Loop time of 12.3642 on 1 procs for 1000 steps with 4000 atoms Performance: 6.988 ns/day, 3.435 hours/ns, 80.879 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.049 | 12.049 | 12.049 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038934 | 0.038934 | 0.038934 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.2597 | 0.2597 | 0.2597 | 0.0 | 2.10 Other | | 0.01685 | | | 0.14 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: 249431 ave 249431 max 249431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249431 Ave neighs/atom = 62.3578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.670179860716, Press = 0.522773536462591 Setting up Verlet run ... Unit style : metal Current step : 26000 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 26000 278.27753 -13318.383 0 -13174.538 -180.82305 68390.052 27000 265.97321 -13322.101 0 -13184.616 -52.830173 68324.952 Loop time of 9.69416 on 1 procs for 1000 steps with 4000 atoms Performance: 8.913 ns/day, 2.693 hours/ns, 103.155 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 | 9.4475 | 9.4475 | 9.4475 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045457 | 0.045457 | 0.045457 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18523 | 0.18523 | 0.18523 | 0.0 | 1.91 Other | | 0.01593 | | | 0.16 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: 248805 ave 248805 max 248805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248805 Ave neighs/atom = 62.2013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.669570473429, Press = -0.0812487907306057 Setting up Verlet run ... Unit style : metal Current step : 27000 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 27000 265.97321 -13322.101 0 -13184.616 -52.830173 68324.952 28000 270.3161 -13323.979 0 -13184.25 -712.63301 68361.023 Loop time of 9.89912 on 1 procs for 1000 steps with 4000 atoms Performance: 8.728 ns/day, 2.750 hours/ns, 101.019 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6797 | 9.6797 | 9.6797 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024876 | 0.024876 | 0.024876 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16649 | 0.16649 | 0.16649 | 0.0 | 1.68 Other | | 0.02809 | | | 0.28 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: 249254 ave 249254 max 249254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249254 Ave neighs/atom = 62.3135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.635129842647, Press = -0.13191419824648 Setting up Verlet run ... Unit style : metal Current step : 28000 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 28000 270.3161 -13323.979 0 -13184.25 -712.63301 68361.023 29000 277.70099 -13319.369 0 -13175.823 -651.07501 68411.323 Loop time of 11.472 on 1 procs for 1000 steps with 4000 atoms Performance: 7.531 ns/day, 3.187 hours/ns, 87.169 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.191 | 11.191 | 11.191 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024794 | 0.024794 | 0.024794 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24068 | 0.24068 | 0.24068 | 0.0 | 2.10 Other | | 0.01572 | | | 0.14 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: 248665 ave 248665 max 248665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248665 Ave neighs/atom = 62.1662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.642138598193, Press = 1.30132488567585 Setting up Verlet run ... Unit style : metal Current step : 29000 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 29000 277.70099 -13319.369 0 -13175.823 -651.07501 68411.323 30000 276.76821 -13324.836 0 -13181.772 -823.88091 68362.639 Loop time of 9.73022 on 1 procs for 1000 steps with 4000 atoms Performance: 8.880 ns/day, 2.703 hours/ns, 102.773 timesteps/s 71.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5159 | 9.5159 | 9.5159 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025434 | 0.025434 | 0.025434 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17209 | 0.17209 | 0.17209 | 0.0 | 1.77 Other | | 0.0168 | | | 0.17 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: 248316 ave 248316 max 248316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248316 Ave neighs/atom = 62.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.678504716863, Press = 0.330051625388397 Setting up Verlet run ... Unit style : metal Current step : 30000 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 30000 276.76821 -13324.836 0 -13181.772 -823.88091 68362.639 31000 272.38266 -13318.999 0 -13178.202 -493.41866 68409.612 Loop time of 8.17375 on 1 procs for 1000 steps with 4000 atoms Performance: 10.570 ns/day, 2.270 hours/ns, 122.343 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9227 | 7.9227 | 7.9227 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038813 | 0.038813 | 0.038813 | 0.0 | 0.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19681 | 0.19681 | 0.19681 | 0.0 | 2.41 Other | | 0.01539 | | | 0.19 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: 248539 ave 248539 max 248539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248539 Ave neighs/atom = 62.1347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.677854758953, Press = -0.254868703078483 Setting up Verlet run ... Unit style : metal Current step : 31000 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 31000 272.38266 -13318.999 0 -13178.202 -493.41866 68409.612 32000 267.09292 -13322.876 0 -13184.812 -1339.3397 68431.582 Loop time of 9.84396 on 1 procs for 1000 steps with 4000 atoms Performance: 8.777 ns/day, 2.734 hours/ns, 101.585 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6164 | 9.6164 | 9.6164 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024239 | 0.024239 | 0.024239 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15916 | 0.15916 | 0.15916 | 0.0 | 1.62 Other | | 0.0441 | | | 0.45 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: 248798 ave 248798 max 248798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248798 Ave neighs/atom = 62.1995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.679062649079, Press = 1.38649791529961 Setting up Verlet run ... Unit style : metal Current step : 32000 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 32000 267.09292 -13322.876 0 -13184.812 -1339.3397 68431.582 33000 275.92265 -13321.379 0 -13178.751 -286.93592 68365.708 Loop time of 9.08907 on 1 procs for 1000 steps with 4000 atoms Performance: 9.506 ns/day, 2.525 hours/ns, 110.022 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8612 | 8.8612 | 8.8612 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18603 | 0.18603 | 0.18603 | 0.0 | 2.05 Other | | 0.01612 | | | 0.18 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: 247700 ave 247700 max 247700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247700 Ave neighs/atom = 61.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.634278983443, Press = 1.543523190355 Setting up Verlet run ... Unit style : metal Current step : 33000 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 33000 275.92265 -13321.379 0 -13178.751 -286.93592 68365.708 34000 271.95495 -13318.478 0 -13177.902 -126.14221 68381.278 Loop time of 8.22777 on 1 procs for 1000 steps with 4000 atoms Performance: 10.501 ns/day, 2.285 hours/ns, 121.540 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0528 | 8.0528 | 8.0528 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023681 | 0.023681 | 0.023681 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1359 | 0.1359 | 0.1359 | 0.0 | 1.65 Other | | 0.01537 | | | 0.19 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: 248914 ave 248914 max 248914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248914 Ave neighs/atom = 62.2285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.563973403057, Press = 0.793129378053848 Setting up Verlet run ... Unit style : metal Current step : 34000 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 34000 271.95495 -13318.478 0 -13177.902 -126.14221 68381.278 35000 274.43904 -13322.927 0 -13181.066 -561.1316 68373.539 Loop time of 8.37652 on 1 procs for 1000 steps with 4000 atoms Performance: 10.315 ns/day, 2.327 hours/ns, 119.381 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 | 8.2027 | 8.2027 | 8.2027 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034719 | 0.034719 | 0.034719 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12403 | 0.12403 | 0.12403 | 0.0 | 1.48 Other | | 0.01508 | | | 0.18 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: 248624 ave 248624 max 248624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248624 Ave neighs/atom = 62.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.577385784223, Press = 1.14051606064696 Setting up Verlet run ... Unit style : metal Current step : 35000 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 35000 274.43904 -13322.927 0 -13181.066 -561.1316 68373.539 36000 281.02824 -13320.302 0 -13175.035 -96.635719 68358.393 Loop time of 8.93923 on 1 procs for 1000 steps with 4000 atoms Performance: 9.665 ns/day, 2.483 hours/ns, 111.867 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 | 8.711 | 8.711 | 8.711 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024537 | 0.024537 | 0.024537 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17203 | 04349 | 0.14349 | 0.0 | 1.43 Other | | 0.01702 | | | 0.17 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: 247723 ave 247723 max 247723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247723 Ave neighs/atom = 61.9308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.508984333867, Press = -1.09834661935626 Setting up Verlet run ... Unit style : metal Current step : 36000 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 36000 316.79047 -13294.354 0 -13130.601 -1260.3561 68822.004 37000 312.20891 -13300.632 0 -13139.248 -199.23143 68625.437 Loop time of 8.60822 on 1 procs for 1000 steps with 4000 atoms Performance: 10.037 ns/day, 2.391 hours/ns, 116.168 timesteps/s 76.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3657 | 8.3657 | 8.3657 | 0.0 | 97.18 Neigh | 0.011642 | 0.011642 | 0.011642 | 0.0 | 0.14 Comm | 0.059665 | 0.059665 | 0.059665 | 0.0 | 0.69 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15567 | 0.15567 | 0.15567 | 0.0 | 1.81 Other | | 0.01558 | | | 0.18 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: 247837 ave 247837 max 247837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247837 Ave neighs/atom = 61.9592 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.520744448179, Press = 0.571992929865237 Setting up Verlet run ... Unit style : metal Current step : 37000 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 37000 312.20891 -13300.632 0 -13139.248 -199.23143 68625.437 38000 310.73453 -13294.187 0 -13133.564 -1015.5741 68786.043 Loop time of 11.1405 on 1 procs for 1000 steps with 4000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.762 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063973 | 0.063973 | 0.063973 | 0.0 | 0.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19869 | 0.19869 | 0.19869 | 0.0 | 1.78 Other | | 0.01619 | | | 0.15 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: 247119 ave 247119 max 247119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247119 Ave neighs/atom = 61.7797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462100876612, Press = -0.397601716215225 Setting up Verlet run ... Unit style : metal Current step : 38000 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 38000 310.73453 -13294.187 0 -13133.564 -1015.5741 68786.043 39000 310.32381 -13300.068 0 -13139.658 1065.4335 68526.783 Loop time of 8.64581 on 1 procs for 1000 steps with 4000 atoms Performance: 9.993 ns/day, 2.402 hours/ns, 115.663 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| %tot--------------------------------------------------------------- Pair | 8.3666 | 8.3666 | 8.3666 | 0.0 | 97.37 Neigh | 0.023645 | 0.023645 | 0.023645 | 0.0 | 0.28 Comm | 0.040307 | 0.040307 | 0.040307 | 0.0 | 0.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13426 | 0.13426 | 0.13426 | 0.0 | 1.56 Other | | 0.02793 | | | 0.33 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: 248764 ave 248764 max 248764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248764 Ave neighs/atom = 62.191 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.688765073004, Press = -0.755347394240074 Setting up Verlet run ... Unit style : metal Current step : 39000 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 39000 295.88008 -13310.936 0 -13157.992 -149.08173 68493.263 40000 289.09929 -13309.289 0 -13159.85 -1102.1818 68590.388 Loop time of 9.41373 on 1 procs for 1000 steps with 4000 atoms Performance: 9.178 ns/day, 2.615 hours/ns, 106.228 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1889 | 9.1889 | 9.1889 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049818 | 0.049818 | 0.049818 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15863 | 0.15863 | 0.15863 | 0.0 | 1.69 Other | | 0.01639 | | | 0.17 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: 247833 ave 247833 max 247833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247833 Ave neighs/atom = 61.9582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.679681294444, Press = -0.589616045959773 Setting up Verlet run ... Unit style : metal Current step : 40000 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 40000 289.09929 -13309.289 0 -13159.85 -1102.1818 68590.388 41000 292.38862 -13307.972 0 -13156.833 -43.643391 68511.745 Loop time of 9.71596 on 1 procs for 1000 steps with 4000 atoms Performance: 8.893 ns/day, 2.699 hours/ns, 102.923 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4986 | 9.4986 | 9.4986 | 0.0 | 97.76 Neigh | 0.010257 | 0.010257 | 0.010257 | 0.0 | 0.11 Comm | 0.042413 | 0.042413 | 0.042413 | 0.0 | 0.44 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13225 | 0.13225 | 0.13225 | 0.0 | 1.36 Other | | 0.03245 | | | 0.33 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: 248206 ave 248206 max 248206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248206 Ave neighs/atom = 62.0515 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.660283315149, Press = 0.294016609250092 Setting up Verlet run ... Unit style : metal Current step : 41000 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 41000 292.38862 -13307.972 0 -13156.833 -43.643391 68511.745 42000 292.84946 -13314.404 0 -13163.027 -309.71569 68461.316 Loop time of 10.9903 on 1 procs for 1000 steps with 4000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.990 timesteps/s 63.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.756 | 10.756 | 10.756 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0422 | 0.0422 | 0.0422 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16601 | 0.16601 | 0.16601 | 0.0 | 1.51 Other | | 0.0265 | | | 0.24 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: 247856 ave 247856 max 247856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247856 Ave neighs/atom = 61.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.656368069862, Press = -0.354224173275237 Setting up Verlet run ... Unit style : metal Current step : 42000 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 42000 292.84946 -13314.404 0 -13163.027 -309.71569 68461.316 43000 294.13514 -13309.153 0 -13157.112 -481.59248 68540.235 Loop time of 8.60804 on 1 procs for 1000 steps with 4000 atoms Performance: 10.037 ns/day, 2.391 hours/ns, 116.170 timesteps/s 76.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3164 | 8.3164 | 8.3164 | 0.0 | 96.61 Neigh | 0.035332 | 0.035332 | 0.035332 | 0.0 | 0.41 Comm | 0.024226 | 0.024226 | 0.024226 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21646 | 0.21646 | 0.21646 | 0.0 | 2.51 Other | | 0.01562 | | | 0.18 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: 247852 ave 247852 max 247852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247852 Ave neighs/atom = 61.963 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.602729149102, Press = -0.0903347171174732 Setting up Verlet run ... Unit style : metal Current step : 43000 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 43000 294.13514 -13309.153 0 -13157.112 -481.59248 68540.235 44000 287.99628 -13311.548 0 -13162.68 -51.611678 68463.384 Loop time of 9.14605 on 1 procs for 1000 steps with 4000 atoms Performance: 9.447 ns/day, 2.541 hours/ns, 109.337 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 | 8.8663 | 8.8663 | 8.8663 | 0.0 | 96.94 Neigh | 0.012084 | 0.012084 | 0.012084 | 0.0 | 0.13 Comm | 0.033955 | 0.033955 | 0.033955 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1887 | 0.1887 | 0.1887 | 0.0 | 2.06 Other | | 0.04496 | | | 0.49 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: 247844 ave 247844 max 247844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247844 Ave neighs/atom = 61.961 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.563063931173, Press = 0.606758312829697 Setting up Verlet run ... Unit style : metal Current step : 44000 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 44000 287.99628 -13311.548 0 -13162.68 -51.611678 68463.384 45000 294.7115 -13310.374 0 -13158.034 260.16153 68464.375 Loop time of 9.94034 on 1 procs for 1000 steps with 4000 atoms Performance: 8.692 ns/day, 2.761 hours/ns, 100.600 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6373 | 9.6373 | 9.6373 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038783 | 0.038783 | 0.038783 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24696 | 0.24696 | 0.24696 | 0.0 | 2.48 Other | | 0.0173 | | | 0.17 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: 248660 ave 248660 max 248660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248660 Ave neighs/atom = 62.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.537377704463, Press = 0.266954087613741 Setting up Verlet run ... Unit style : metal Current step : 45000 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 45000 294.7115 -13310.374 0 -13158.034 260.16153 68464.375 46000 289.24836 -13305.556 0 -13156.04 979.99235 68453.725 Loop time of 9.20046 on 1 procs for 1000 steps with 4000 atoms Performance: 9.391 ns/day, 2.556 hours/ns, 108.690 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9589 | 8.9589 | 8.9589 | 0.0 | 97.37 Neigh | 0.025996 | 0.025996 | 0.025996 | 0.0 | 0.28 Comm | 0.025224 | 0.025224 | 0.025224 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17405 | 0.17405 | 0.17405 | 0.0 | 1.89 Other | | 0.01624 | | | 0.18 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: 248264 ave 248264 max 248264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248264 Ave neighs/atom = 62.066 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.513074693879, Press = -0.12048455174168 Setting up Verlet run ... Unit style : metal Current step : 46000 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 46000 289.24836 -13305.556 0 -13156.04 979.99235 68453.725 47000 290.44897 -13311.965 0 -13161.829 -44.625972 68467.53 Loop time of 9.25939 on 1 procs for 1000 steps with 4000 atoms Performance: 9.331 ns/day, 2.572 hours/ns, 107.999 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0481 | 9.0481 | 9.0481 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047669 | 0.047669 | 0.047669 | 0.0 | 0.51 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14797 | 0.14797 | 0.14797 | 0.0 | 1.60 Other | | 0.01565 | | | 0.17 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: 248263 ave 248263 max 248263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248263 Ave neighs/atom = 62.0658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.487161524266, Press = -0.826610651886496 Setting up Verlet run ... Unit style : metal Current step : 47000 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 47000 290.44897 -13311.965 0 -13161.829 -44.625972 68467.53 48000 289.68857 -13307.216 0 -13157.473 -1076.9 68627.732 Loop time of 8.5345 on 1 procs for 1000 steps with 4000 atoms Performance: 10.124 ns/day, 2.371 hours/ns, 117.171 timesteps/s 82.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3514 | 8.3514 | 8.3514 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025871 | 0.025871 | 0.025871 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14067 | 0.14067 | 0.14067 | 0.0 | 1.65 Other | | 0.01655 | | | 0.19 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: 248212 ave 248212 max 248212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248212 Ave neighs/atom = 62.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.462015132948, Press = -0.598413000025564 Setting up Verlet run ... Unit style : metal Current step : 48000 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 48000 289.68857 -13307.216 0 -13157.473 -1076.9 68627.732 49000 288.0298 -13309.248 0 -13160.362 436.1437 68453.444 Loop time of 8.212 on 1 procs for 1000 steps with 4000 atoms Performance: 10.521 ns/day, 2.281 hours/ns, 121.773 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0451 | 8.0451 | 8.0451 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 0.30 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12561 | 0.12561 | 0.12561 | 0.0 | 1.53 Other | | 0.01643 | | | 0.20 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: 247078 ave 247078 max 247078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247078 Ave neighs/atom = 61.7695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460966840483, Press = 0.789295315369513 Setting up Verlet run ... Unit style : metal Current step : 49000 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 49000 288.0298 -13309.248 0 -13160.362 436.1437 68453.444 50000 303.57318 -13309.111 0 -13152.191 -58.083049 68510.07 Loop time of 8.2425 on 1 procs for 1000 steps with 4000 atoms Performance: 10.482 ns/day, 2.290 hours/ns, 121.322 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0802 | 8.0802 | 8.0802 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024518 | 0.024518 | 0.024518 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 1.47 Other | | 0.0162 | | | 0.20 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: 248667 ave 248667 max 248667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248667 Ave neighs/atom = 62.1668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471197025625, Press = -0.032982835175715 Setting up Verlet run ... Unit style : metal Current step : 50000 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 50000 303.57318 -13309.111 0 -13152.191 -58.083049 68510.07 51000 289.49942 -13310.179 0 -13160.533 225.24109 68462.302 Loop time of 7.78709 on 1 procs for 1000 steps with 4000 atoms Performance: 11.095 ns/day, 2.163 hours/ns, 128.418 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6252 | 7.6252 | 7.6252 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024294 | 0.024294 | 0.024294 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 1.56 Other | | 0.01637 | | | 0.21 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: 247646 ave 247646 max 247646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247646 Ave neighs/atom = 61.9115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.48856993355, Press = 0.245913213503829 Setting up Verlet run ... Unit style : metal Current step : 51000 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 51000 289.49942 -13310.179 0 -13160.533 225.24109 68462.302 52000 294.7911 -13310.02 0 -13157.639 238.89707 68469.556 Loop time of 7.96019 on 1 procs for 1000 steps with 4000 atoms Performance: 10.854 ns/day, 2.211 hours/ns, 125.625 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7262 | 7.7262 | 7.7262 | 0.0 | 97.06 Neigh | 0.022914 | 0.022914 | 0.022914 | 0.0 | 0.29 Comm | 0.024119 | 0.024119 | 0.024119 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17122 | 0.17122 | 0.17122 | 0.0 | 2.15 Other | | 0.01574 | | | 0.20 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: 247962 ave 247962 max 247962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247962 Ave neighs/atom = 61.9905 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.482933802529, Press = -0.200644251044612 Setting up Verlet run ... Unit style : metal Current step : 52000 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 52000 294.7911 -13310.02 0 -13157.639 238.89707 68469.556 53000 299.02511 -13308.711 0 -13154.141 1334.2613 68394.303 Loop time of 6.75831 on 1 procs for 1000 steps with 4000 atoms Performance: 12.784 ns/day, 1.877 hours/ns, 147.966 timesteps/s 95.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6017 | 6.6017 | 6.6017 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02364 | 0.02364 | 0.02364 | 0.0 | 0.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11716 | 0.11716 | 0.11716 | 0.0 | 1.73 Other | | 0.01582 | | | 0.23 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: 248344 ave 248344 max 248344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248344 Ave neighs/atom = 62.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.512021347929, Press = 0.309819953986956 Setting up Verlet run ... Unit style : metal Current step : 53000 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 53000 299.02511 -13308.711 0 -13154.141 1334.2613 68394.303 54000 290.71127 -13310.321 0 -13160.049 495.99361 68444.192 Loop time of 6.58628 on 1 procs for 1000 steps with 4000 atoms Performance: 13.118 ns/day, 1.830 hours/ns, 151.831 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4207 | 6.4207 | 6.4207 | 0.0 | 97.49 Neigh | 0.010908 | 0.010908 | 0.010908 | 0.0 | 0.17 Comm | 0.023725 | 0.023725 | 0.023725 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11551 | 0.11551 | 0.11551 | 0.0 | 1.75 Other | | 0.01545 | | | 0.23 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: 247561 ave 247561 max 247561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247561 Ave neighs/atom = 61.8903 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.508137347815, Press = -0.535924790545172 Setting up Verlet run ... Unit style : metal Current step : 54000 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 54000 290.71127 -13310.321 0 -13160.049 495.99361 68444.192 55000 291.14388 -13307.617 0 -13157.122 -696.31154 68583.482 Loop time of 6.63639 on 1 procs for 1000 steps with 4000 atoms Performance: 13.019 ns/day, 1.843 hours/ns, 150.684 timesteps/s 97.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.47 | 6.47 | 6.47 | 0.0 | 97.49 Neigh | 0.010574 | 0.010574 | 0.010574 | 0.0 | 0.16 Comm | 0.023538 | 0.023538 | 0.023538 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11663 | 0.11663 | 0.11663 | 0.0 | 1.76 Other | | 0.01565 | | | 0.24 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: 246905 ave 246905 max 246905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246905 Ave neighs/atom = 61.7263 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.539413270603, Press = -0.298436154088812 Setting up Verlet run ... Unit style : metal Current step : 55000 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 55000 291.14388 -13307.617 0 -13157.122 -696.31154 68583.482 56000 290.86039 -13310.669 0 -13160.32 695.99361 68416.011 Loop time of 6.58394 on 1 procs for 1000 steps with 4000 atoms Performance: 13.123 ns/day, 1.829 hours/ns, 151.885 timesteps/s 97.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4166 | 6.4166 | 6.4166 | 0.0 | 97.46 Neigh | 0.010534 | 0.010534 | 0.010534 | 0.0 | 0.16 Comm | 0.024493 | 0.024493 | 0.024493 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11643 | 0.11643 | 0.11643 | 0.0 | 1.77 Other | | 0.01586 | | | 0.24 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: 248729 ave 248729 max 248729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248729 Ave neighs/atom = 62.1823 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.529243220529, Press = 0.845842578682977 Setting up Verlet run ... Unit style : metal Current step : 56000 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 56000 290.86039 -13310.669 0 -13160.32 695.99361 68416.011 57000 294.00326 -13311.099 0 -13159.125 509.73422 68427.287 Loop time of 7.38835 on 1 procs for 1000 steps with 4000 atoms Performance: 11.694 ns/day, 2.052 hours/ns, 135.348 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2137 | 7.2137 | 7.2137 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044727 | 0.044727 | 0.044727 | 0.0 | 0.61 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11414 | 0.11414 | 0.11414 | 0.0 | 1.54 Other | | 0.01578 | | | 0.21 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: 249102 ave 249102 max 249102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249102 Ave neighs/atom = 62.2755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.543464811701, Press = -0.470562624131084 Setting up Verlet run ... Unit style : metal Current step : 57000 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 57000 294.00326 -13311.099 0 -13159.125 509.73422 68427.287 58000 290.77291 -13311.333 0 -13161.029 -1418.4709 68598.505 Loop time of 8.26485 on 1 procs for 1000 steps with 4000 atoms Performance: 10.454 ns/day, 2.296 hours/ns, 120.994 timesteps/s 83.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0102 | 8.0102 | 8.0102 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025416 | 0.025416 | 0.025416 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18001 | 0.18001 | 0.18001 | 0.0 | 2.18 Other | | 0.04916 | | | 0.59 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: 248648 ave 248648 max 248648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248648 Ave neighs/atom = 62.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.547330408586, Press = -0.189619242368447 Setting up Verlet run ... Unit style : metal Current step : 58000 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 58000 290.77291 -13311.333 0 -13161.029 -1418.4709 68598.505 59000 296.28851 -13306.935 0 -13153.78 55.811017 68525.911 Loop time of 8.23495 on 1 procs for 1000 steps with 4000 atoms Performance: 10.492 ns/day, 2.287 hours/ns, 121.434 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0406 | 8.0406 | 8.0406 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025488 | 0.025488 | 0.025488 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14317 | 0.14317 | 0.14317 | 0.0 | 1.74 Other | | 0.02562 | | | 0.31 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: 246932 ave 246932 max 246932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246932 Ave neighs/atom = 61.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.554996437623, Press = 0.219931776299274 Setting up Verlet run ... Unit style : metal Current step : 59000 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 59000 296.28851 -13306.935 0 -13153.78 55.811017 68525.911 60000 291.02906 -13309.635 0 -13159.199 -179.92103 68514.572 Loop time of 7.88516 on 1 procs for 1000 steps with 4000 atoms Performance: 10.957 ns/day, 2.190 hours/ns, 126.821 timesteps/s 86.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6884 | 7.6884 | 7.6884 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03983 | 0.03983 | 0.03983 | 0.0 | 0.51 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14012 | 0.14012 | 0.14012 | 0.0 | 1.78 Other | | 0.01675 | | | 0.21 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: 248035 ave 248035 max 248035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248035 Ave neighs/atom = 62.0087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.56627394857, Press = 0.459980779626246 Setting up Verlet run ... Unit style : metal Current step : 60000 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 60000 291.02906 -13309.635 0 -13159.199 -179.92103 68514.572 61000 296.87119 -13314.788 0 -13161.332 1229.143 68323.882 Loop time of 7.35746 on 1 procs for 1000 steps with 4000 atoms Performance: 11.743 ns/day, 2.044 hours/ns, 135.917 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1889 | 7.1889 | 7.1889 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025147 | 0.025147 | 0.025147 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12662 | 0.12662 | 0.12662 | 0.0 | 1.72 Other | | 0.01676 | | | 0.23 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: 247755 ave 247755 max 247755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247755 Ave neighs/atom = 61.9387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.563747249897, Press = 0.152594021368114 Setting up Verlet run ... Unit style : metal Current step : 61000 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 61000 296.87119 -13314.788 0 -13161.332 1229.143 68323.882 62000 288.83598 -13309.698 0 -13160.395 -328.92369 68520.23 Loop time of 7.35371 on 1 procs for 1000 steps with 4000 atoms Performance: 11.749 ns/day, 2.043 hours/ns, 135.986 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1871 | 7.1871 | 7.1871 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024946 | 0.024946 | 0.024946 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12514 | 0.12514 | 0.12514 | 0.0 | 1.70 Other | | 0.01651 | | | 0.22 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: 250363 ave 250363 max 250363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250363 Ave neighs/atom = 62.5907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.552404435389, Press = -0.800717534514983 Setting up Verlet run ... Unit style : metal Current step : 62000 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 62000 288.83598 -13309.698 0 -13160.395 -328.92369 68520.23 63000 299.0236 -13307.738 0 -13153.169 -680.71678 68577.503 Loop time of 6.73249 on 1 procs for 1000 steps with 4000 atoms Performance: 12.833 ns/day, 1.870 hours/ns, 148.533 timesteps/s 97.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5553 | 6.5553 | 6.5553 | 0.0 | 97.37 Neigh | 0.021452 | 0.021452 | 0.021452 | 0.0 | 0.32 Comm | 0.023583 | 0.023583 | 0.023583 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11583 | 0.11583 | 0.11583 | 0.0 | 1.72 Other | | 0.01628 | | | 0.24 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: 247815 ave 247815 max 247815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247815 Ave neighs/atom = 61.9537 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.551528607699, Press = 0.363706895843489 Setting up Verlet run ... Unit style : metal Current step : 63000 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 63000 299.0236 -13307.738 0 -13153.169 -680.71678 68577.503 64000 297.33679 -13307.973 0 -13154.276 292.11978 68483.953 Loop time of 6.49917 on 1 procs for 1000 steps with 4000 atoms Performance: 13.294 ns/day, 1.805 hours/ns, 153.866 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 | 6.3423 | 6.3423 | 6.3423 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024402 | 0.024402 | 0.024402 | 0.0 | 0.38 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.11612 | 0.11612 | 0.11612 | 0.0 | 1.79 Other | | 0.01634 | | | 0.25 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: 247402 ave 247402 max 247402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247402 Ave neighs/atom = 61.8505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.544675351044, Press = 0.312547189472423 Setting up Verlet run ... Unit style : metal Current step : 64000 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 64000 297.33679 -13307.973 0 -13154.276 292.11978 68483.953 65000 296.24384 -13313.265 0 -13160.133 681.22871 68392.77 Loop time of 6.49285 on 1 procs for 1000 steps with 4000 atoms Performance: 13.307 ns/day, 1.804 hours/ns, 154.016 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3138 | 6.3138 | 6.3138 | 0.0 | 97.24 Neigh | 0.024391 | 0.024391 | 0.024391 | 0.0 | 0.38 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1155 | 0.1155 | 0.1155 | 0.0 | 1.78 Other | | 0.01573 | | | 0.24 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: 247715 ave 247715 max 247715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247715 Ave neighs/atom = 61.9288 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.548828393355, Press = -0.250915664750418 Setting up Verlet run ... Unit style : metal Current step : 65000 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 65000 296.24384 -13313.265 0 -13160.133 681.22871 68392.77 66000 292.24763 -13307.566 0 -13156.5 107.85996 68513.271 Loop time of 6.50197 on 1 procs for 1000 steps with 4000 atoms Performance: 13.288 ns/day, 1.806 hours/ns, 153.799 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 | 6.3444 | 6.3444 | 6.3444 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023995 | 0.023995 | 0.023995 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11726 | 0.11726 | 0.11726 | 0.0 | 1.80 Other | | 0.01632 | | | 0.25 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: 248838 ave 248838 max 248838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248838 Ave neighs/atom = 62.2095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.538801452658, Press = -0.662043146337412 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.5443 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 283.79141 -13321.338 0 -13174.643 465.58498 68306.605 67000 274.48659 -13323.525 0 -13181.64 -470.30865 68356.101 Loop time of 8.28679 on 1 procs for 1000 steps with 4000 atoms Performance: 10.426 ns/day, 2.302 hours/ns, 120.674 timesteps/s 86.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0576 | 8.0576 | 8.0576 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17091 | 0.17091 | 0.17091 | 0.0 | 2.06 Other | | 0.03216 | | | 0.39 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: 249187 ave 249187 max 249187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249187 Ave neighs/atom = 62.2968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436437663249, Press = -0.109773630312997 Setting up Verlet run ... Unit style : metal Current step : 67000 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 67000 274.48659 -13323.525 0 -13181.64 -470.30865 68356.101 68000 273.64387 -13323.567 0 -13182.117 -953.11435 68395.342 Loop time of 6.81689 on 1 procs for 1000 steps with 4000 atoms Performance: 12.674 ns/day, 1.894 hours/ns, 146.694 timesteps/s 94.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6613 | 6.6613 | 6.6613 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023569 | 0.023569 | 0.023569 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11666 | 0.11666 | 0.11666 | 0.0 | 1.71 Other | | 0.01539 | | | 0.23 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: 248947 ave 248947 max 248947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248947 Ave neighs/atom = 62.2368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415623900727, Press = -0.402158470689794 Setting up Verlet run ... Unit style : metal Current step : 68000 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 68000 273.64387 -13323.567 0 -13182.117 -953.11435 68395.342 69000 274.43439 -13321.996 0 -13180.138 -14.138818 68332.654 Loop time of 8.85256 on 1 procs for 1000 steps with 4000 atoms Performance: 9.760 ns/day, 2.459 hours/ns, 112.962 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6739 | 8.6739 | 8.6739 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026687 | 0.026687 | 0.026687 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13543 | 0.13543 | 0.13543 | 0.0 | 1.53 Other | | 0.01655 | | | 0.19 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: 249164 ave 249164 max 249164 min 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248607 Ave neighs/atom = 62.1517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.57472048475, Press = 0.64399903386988 Setting up Verlet run ... Unit style : metal Current step : 69000 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 69000 298.18603 -13308.58 0 -13154.444 565.05704 68463.189 70000 289.62487 -13309.406 0 -13159.695 1627.5582 68349.291 Loop time of 6.51018 on 1 procs for 1000 steps with 4000 atoms Performance: 13.272 ns/day, 1.808 hours/ns, 153.606 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 | 6.3561 | 6.3561 | 6.3561 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023835 | 0.023835 | 0.023835 | 0.0 | 0.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11445 | 0.11445 | 0.11445 | 0.0 | 1.76 Other | | 0.01578 | | | 0.24 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: 248558 ave 248558 max 248558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248558 Ave neighs/atom = 62.1395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.597941194191, Press = 0.142346865234702 Setting up Verlet run ... Unit style : metal Current step : 70000 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 70000 289.62487 -13309.406 0 -13159.695 1627.5582 68349.291 71000 295.04395 -13312.04 0 -13159.528 -339.84767 68492.138 Loop time of 8.75084 on 1 procs for 1000 steps with 4000 atoms Performance: 9.873 ns/day, 2.431 hours/ns, 114.275 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 | 8.5713 | 8.5713 | 8.5713 | 0.0 | 97.95 Neigh | 0.014084 | 0.014084 | 0.014084 | 0.0 | 0.16 Comm | 0.025487 | 0.025487 | 0.025487 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12346 | 0.12346 | 0.12346 | 0.0 | 1.41 Other | | 0.01648 | | | 0.19 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: 247284 ave 247284 max 247284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247284 Ave neighs/atom = 61.821 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.609760610455, Press = -0.486535534548169 Setting up Verlet run ... Unit style : metal Current step : 71000 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 71000 295.04395 -13312.04 0 -13159.528 -339.84767 68492.138 72000 290.19471 -13308.314 0 -13158.309 -7.0950847 68515.009 Loop time of 7.08204 on 1 procs for 1000 steps with 4000 atoms Performance: 12.200 ns/day, 1.967 hours/ns, 141.202 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9108 | 6.9108 | 6.9108 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12801 | 0.12801 | 0.12801 | 0.0 | 1.81 Other | | 0.01749 | | | 0.25 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: 247765 ave 247765 max 247765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247765 Ave neighs/atom = 61.9412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.595764966835, Press = -0.136229551955912 Setting up Verlet run ... Unit style : metal Current step : 72000 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 72000 290.19471 -13308.314 0 -13158.309 -7.0950847 68515.009 73000 302.85413 -13309.183 0 -13152.635 -624.02124 68558.839 Loop time of 7.57527 on 1 procs for 1000 steps with 4000 atoms Performance: 11.406 ns/day, 2.104 hours/ns, 132.008 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.397 | 7.397 | 7.397 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026678 | 0.026678 | 0.026678 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13418 | 0.13418 | 0.13418 | 0.0 | 1.77 Other | | 0.01736 | | | 0.23 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: 248227 ave 248227 max 248227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248227 Ave neighs/atom = 62.0568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.611109791283, Press = -0.00527919362206865 Setting up Verlet run ... Unit style : metal Current step : 73000 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 73000 302.85413 -13309.183 0 -13152.635 -624.02124 68558.839 74000 293.36697 -13310.561 0 -13158.916 -587.41603 68535.836 Loop time of 7.66711 on 1 procs for 1000 steps with 4000 atoms Performance: 11.269 ns/day, 2.130 hours/ns, 130.427 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4829 | 7.4829 | 7.4829 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027709 | 0.027709 | 0.027709 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13861 | 0.13861 | 0.13861 | 0.0 | 1.81 Other | | 0.01789 | | | 0.23 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: 247300 ave 247300 max 247300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247300 Ave neighs/atom = 61.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.617787574847, Press = 0.124020897482825 Setting up Verlet run ... Unit style : metal Current step : 74000 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 74000 293.36697 -13310.561 0 -13158.916 -587.41603 68535.836 75000 288.08381 -13311.976 0 -13163.062 88.384044 68456.172 Loop time of 8.25648 on 1 procs for 1000 steps with 4000 atoms Performance: 10.465 ns/day, 2.293 hours/ns, 121.117 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Sectiown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5799 | 8.5799 | 8.5799 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025087 | 0.025087 | 0.025087 | 0.0 | 0.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16282 | 0.16282 | 0.16282 | 0.0 | 1.85 Other | | 0.03195 | | | 0.36 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: 248568 ave 248568 max 248568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248568 Ave neighs/atom = 62.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40489015216, Press = -0.183759860286895 Setting up Verlet run ... Unit style : metal Current step : 75000 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 75000 273.8791 -13315.47 0 -13173.899 -759.45717 68474.234 76000 272.19713 -13320.271 0 -13179.569 -575.28266 68399.582 Loop time of 7.44182 on 1 procs for 1000 steps with 4000 atoms Performance: 11.610 ns/day, 2.067 hours/ns, 134.376 timesteps/s 91.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2582 | 7.2582 | 7.2582 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044729 | 0.044729 | 0.044729 | 0.0 | 0.60 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12297 | 0.12297 | 0.12297 | 0.0 | 1.65 Other | | 0.01588 | | | 0.21 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: 247608 ave 247608 max 247608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247608 Ave neighs/atom = 61.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430142116864, Press = -0.141188596876763 Setting up Verlet run ... Unit style : metal Current step : 76000 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 76000 272.19713 -13320.271 0 -13179.569 -575.28266 68399.582 77000 273.82704 -13321.733 0 -13180.189 -154.99301 68346.842 Loop time of 7.72869 on 1 procs for 1000 steps with 4000 atoms Performance: 11.179 ns/day, 2.147 hours/ns, 129.388 timesteps/s 90.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5456 | 7.5456 | 7.5456 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025508 | 0.025508 | 0.025508 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14134 | 0.14134 | 0.14134 | 0.0 | 1.83 Other | | 0.01621 | | | 0.21 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: 248357 ave 248357 max 248357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248357 Ave neighs/atom = 62.0892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434188214925, Press = 0.0744934916375769 Setting up Verlet run ... Unit style : metal Current step : 77000 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 77000 273.82704 -13321.733 0 -13180.189 -154.99301 68346.842 78000 269.30349 -13316.297 0 -13177.091 111.58267 68383.94 Loop time of 7.51311 on 1 procs for 1000 steps with 4000 atoms Performance: 11.500 ns/day, 2.087 hours/ns, 133.101 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3429 | 7.3429 | 7.3429 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025733 | 0.025733 | 0.025733 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12798 | 0.12798 | 0.12798 | 0.0 | 1.70 Other | | 0.01646 | | | 0.22 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: 248463 ave 248463 max 248463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248463 Ave neighs/atom = 62.1157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461773302197, Press = -0.223745804428573 Setting up Verlet run ... Unit style : metal Current step : 78000 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 78000 269.30349 -13316.297 0 -13177.091 111.58267 68383.94 79000 268.75335 -13319.501 0 -13180.58 -1077.8583 68450.67 Loop time of 7.98771 on 1 procs for 1000 steps with 4000 atoms Performance: 10.817 ns/day, 2.219 hours/ns, 125.192 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7331 | 7.7331 | 7.7331 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025639 | 0.025639 | 0.025639 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18102 | 0.18102 | 0.18102 | 0.0 | 2.27 Other | | 0.04797 | | | 0.60 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: 249075 ave 249075 max 249075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249075 Ave neighs/atom = 62.2687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.464694284591, Press = 0.196075421597895 Setting up Verlet run ... Unit style : metal Current step : 79000 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 79000 268.75335 -13319.501 0 -13180.58 -1077.8583 68450.67 80000 266.29587 -13319.307 0 -13181.656 -1959.3616 68533.021 Loop time of 8.07117 on 1 procs for 1000 steps with 4000 atoms Performance: 10.705 ns/day, 2.242 hours/ns, 123.898 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 | 7.8876 | 7.8876 | 7.8876 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025218 | 0.025218 | 0.025218 | 0.0 | 0.31 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14251 | 0.14251 | 0.14251 | 0.0 | 1.77 Other | | 0.01584 | | | 0.20 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: 248317 ave 248317 max 248317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248317 Ave neighs/atom = 62.0793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.465393974954, Press = 0.0740806239996018 Setting up Verlet run ... Unit style : metal Current step : 80000 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 80000 266.29587 -13319.307 0 -13181.656 -1959.3616 68533.021 81000 264.28248 -13321.561 0 -13184.951 -525.11094 68374.557 Loop time of 7.76322 on 1 procs for 1000 steps with 4000 atoms Performance: 11.129 ns/day, 2.156 hours/ns, 128.812 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 | 7.5571 | 7.5571 | 7.5571 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16357 | 0.16357 | 0.16357 | 0.0 | 2.11 Other | | 0.01786 | | | 0.23 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: 247789 ave 247789 max 247789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247789 Ave neighs/atom = 61.9472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.462448657278, Press = 0.0694582204614359 Setting up Verlet run ... Unit style : metal Current step : 81000 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 81000 264.28248 -13321.561 0 -13184.951 -525.11094 68374.557 82000 276.87592 -13319.431 0 -13176.311 -502.17232 68405.865 Loop time of 7.18554 on 1 procs for 1000 steps with 4000 atoms Performance: 12.024 ns/day, 1.996 hours/ns, 139.168 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0026 | 7.0026 | 7.0026 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025418 | 0.025418 | 0.025418 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14078 | 0.14078 | 0.14078 | 0.0 | 1.96 Other | | 0.01669 | | | 0.23 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: 248878 ave 248878 max 248878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248878 Ave neighs/atom = 62.2195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.455375679736, Press = 0.0105242412691942 Setting up Verlet run ... Unit style : metal Current step : 82000 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 82000 276.87592 -13319.431 0 -13176.311 -502.17232 68405.865 83000 272.90926 -13321.739 0 -13180.669 -212.11333 68355.087 Loop time of 6.92835 on 1 procs for 1000 steps with 4000 atoms Performance: 12.470 ns/day, 1.925 hours/ns, 144.334 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7692 | 6.7692 | 6.7692 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024455 | 0.024455 | 0.024455 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11895 | 0.11895 | 0.11895 | 0.0 | 1.72 Other | | 0.01578 | | | 0.23 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: 248070 ave 248070 max 248070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248070 Ave neighs/atom = 62.0175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452349409473, Press = -0.150069257494694 Setting up Verlet run ... Unit style : metal Current step : 83000 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 83000 272.90926 -13321.739 0 -13180.669 -212.11333 68355.087 84000 274.11529 -13321.247 0 -13179.553 -427.66734 68372.586 Loop time of 6.82241 on 1 procs for 1000 steps with 4000 atoms Performance: 12.664 ns/day, 1.895 hours/ns, 146.576 timesteps/s 94.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6676 | 6.6676 | 6.6676 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0236 | 0.0236 | 0.0236 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11583 | 0.11583 | 0.11583 | 0.0 | 1.70 Other | | 0.01533 | | | 0.22 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: 248851 ave 248851 max 248851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248851 Ave neighs/atom = 62.2127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448082319214, Press = 0.330066257190701 Setting up Verlet run ... Unit style : metal Current step : 84000 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 84000 274.11529 -13321.247 0 -13179.553 -427.66734 68372.586 85000 270.02762 -13322.541 0 -13182.961 -598.79071 68371.449 Loop time of 8.19245 on 1 procs for 1000 steps with 4000 atoms Performance: 10.546 ns/day, 2.276 hours/ns, 122.064 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0312 | 8.0312 | 8.0312 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024394 | 0.024394 | 0.024394 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 1.48 Other | | 0.01556 | | | 0.19 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: 248573 ave 248573 max 248573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248573 Ave neighs/atom = 62.1433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458887892982, Press = 0.331168512983363 Setting up Verlet run ... Unit style : metal Current step : 85000 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 85000 270.02762 -13322.541 0 -13182.961 -598.79071 68371.449 86000 278.49153 -13320 0 -13176.045 -955.82085 68446.088 Loop time of 8.07545 on 1 procs for 1000 steps with 4000 atoms Performance: 10.699 ns/day, 2.243 hours/ns, 123.832 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.875 | 7.875 | 7.875 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040033 | 0.040033 | 0.040033 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14532 | 0.14532 | 0.14532 | 0.0 | 1.80 Other | | 0.01509 | | | 0.19 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: 248893 ave 248893 max 248893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248893 Ave neighs/atom = 62.2233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470147956044, Press = 0.09100923157962 Setting up Verlet run ... Unit style : metal Current step : 86000 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 86000 278.49153 -13320 0 -13176.045 -955.82085 68446.088 87000 271.07573 -13321.382 0 -13181.26 -308.47292 68359.87 Loop time of 6.66431 on 1 procs for 1000 steps with 4000 atoms Performance: 12.965 ns/day, 1.851 hours/ns, 150.053 timesteps/s 96.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4974 | 6.4974 | 6.4974 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12797 | 0.12797 | 0.12797 | 0.0 | 1.92 Other | | 0.01531 | | | 0.23 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: 247789 ave 247789 max 247789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247789 Ave neighs/atom = 61.9472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479227574821, Press = 0.229351720630394 Setting up Verlet run ... Unit style : metal Current step : 87000 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 87000 271.07573 -13321.382 0 -13181.26 -308.47292 68359.87 88000 279.49939 -13316.486 0 -13172.009 -1217.5993 68506.381 Loop time of 7.1205 on 1 procs for 1000 steps with 4000 atoms Performance: 12.134 ns/day, 1.978 hours/ns, 140.439 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9654 | 6.9654 | 6.9654 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024 | 0.024 | 0.024 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11573 | 0.11573 | 0.11573 | 0.0 | 1.63 Other | | 0.01538 | | | 0.22 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: 248702 ave 248702 max 248702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248702 Ave neighs/atom = 62.1755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.493896084413, Press = 0.448535227964291 Setting up Verlet run ... Unit style : metal Current step : 88000 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 88000 279.49939 -13316.486 0 -13172.009 -1217.5993 68506.381 89000 279.69312 -13326.395 0 -13181.819 -205.58398 68303.877 Loop time of 7.67181 on 1 procs for 1000 steps with 4000 atoms Performance: 11.262 ns/day, 2.131 hours/ns, 130.347 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4817 | 7.4817 | 7.4817 | 0.0 | 97.52 Neigh | 0.010841 | 0.010841 | 0.010841 | 0.0 | 0.14 Comm | 0.024744 | 0.024744 | 0.024744 | 0.0 | 0.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13869 | 0.13869 | 0.13869 | 0.0 | 1.81 Other | | 0.01585 | | | 0.21 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: 249992 ave 249992 max 249992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249992 Ave neighs/atom = 62.498 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.501789678819, Press = 0.338966910250194 Setting up Verlet run ... Unit style : metal Current step : 89000 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 89000 279.69312 -13326.395 0 -13181.819 -205.58398 68303.877 90000 273.59268 -13322.868 0 -13181.445 -238.02104 68339.906 Loop time of 7.20908 on 1 procs for 1000 steps with 4000 atoms Performance: 11.985 ns/day, 2.003 hours/ns, 138.714 timesteps/s 90.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0158 | 7.0158 | 7.0158 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039987 | 0.039987 | 0.039987 | 0.0 | 0.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13081 | 0.13081 | 0.13081 | 0.0 | 1.81 Other | | 0.02246 | | | 0.31 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: 249225 ave 249225 max 249225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249225 Ave neighs/atom = 62.3062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.490899442031, Press = 0.0167406016335832 Setting up Verlet run ... Unit style : metal Current step : 90000 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 90000 273.59268 -13322.868 0 -13181.445 -238.02104 68339.906 91000 278.38309 -13320.553 0 -13176.653 249.76787 68328.692 Loop time of 7.88009 on 1 procs for 1000 steps with 4000 atoms Performance: 10.964 ns/day, 2.189 hours/ns, 126.902 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7134 | 7.7134 | 7.7134 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025153 | 0.025153 | 0.025153 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12521 | 0.12521 | 0.12521 | 0.0 | 1.59 Other | | 0.01627 | | | 0.21 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: 248940 ave 248940 max 248940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248940 Ave neighs/atom = 62.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494169485795, Press = 0.287353456450965 Setting up Verlet run ... Unit style : metal Current step : 91000 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 91000 278.38309 -13320.553 0 -13176.653 249.76787 68328.692 92000 271.73006 -13322.541 0 -13182.08 969.87542 68229.739 Loop time of 7.22537 on 1 procs for 1000 steps with 4000 atoms Performance: 11.958 ns/day, 2.007 hours/ns, 138.401 timesteps/s 91.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.039 | 7.039 | 7.039 | 0.0 | 97.42 Neigh | 0.011181 | 0.011181 | 0.011181 | 0.0 | 0.15 Comm | 0.024171 | 0.024171 | 0.024171 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13546 | 0.13546 | 0.13546 | 0.0 | 1.87 Other | | 0.01557 | | | 0.22 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: 248808 ave 248808 max 248808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248808 Ave neighs/atom = 62.202 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.503006120269, Press = -0.0206025966341387 Setting up Verlet run ... Unit style : metal Current step : 92000 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 92000 271.73006 -13322.541 0 -13182.08 969.87542 68229.739 93000 273.75646 -13327.671 0 -13186.163 1544.8779 68129.236 Loop time of 7.90866 on 1 procs for 1000 steps with 4000 atoms Performance: 10.925 ns/day, 2.197 hours/ns, 126.444 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 | 7.7257 | 7.7257 | 7.7257 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025897 | 0.025897 | 0.025897 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14049 | 0.14049 | 0.14049 | 0.0 | 1.78 Other | | 0.01652 | | | 0.21 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: 250055 ave 250055 max 250055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250055 Ave neighs/atom = 62.5138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494762021179, Press = -0.113931798620164 Setting up Verlet run ... Unit style : metal Current step : 93000 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 93000 273.75646 -13327.671 0 -13186.163 1544.8779 68129.236 94000 275.213 -13320.478 0 -13178.218 947.83304 68259.727 Loop time of 7.58398 on 1 procs for 1000 steps with 4000 atoms Performance: 11.392 ns/day, 2.107 hours/ns, 131.857 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3929 | 7.3929 | 7.3929 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026202 | 0.026202 | 0.026202 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14852 | 0.14852 | 0.14852 | 0.0 | 1.96 Other | | 0.01632 | | | 0.22 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: 251180 ave 251180 max 251180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251180 Ave neighs/atom = 62.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.47453317689, Press = -0.0681122611366981 Setting up Verlet run ... Unit style : metal Current step : 94000 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 94000 275.213 -13320.478 0 -13178.218 947.83304 68259.727 95000 270.07595 -13324.344 0 -13184.739 -683.71942 68355.993 Loop time of 7.59548 on 1 procs for 1000 steps with 4000 atoms Performance: 11.375 ns/day, 2.110 hours/ns, 131.657 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4087 | 7.4087 | 7.4087 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027323 | 0.027323 | 0.027323 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14243 | 0.14243 | 0.14243 | 0.0 | 1.88 Other | | 0.01699 | | | 0.22 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: 250203 ave 250203 max 250203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250203 Ave neighs/atom = 62.5508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459236054435, Press = -0.256725761722038 Setting up Verlet run ... Unit style : metal Current step : 95000 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 95000 270.07595 -13324.344 0 -13184.739 -683.71942 68355.993 96000 272.73907 -13321.684 0 -13180.702 -1009.3754 68418.728 Loop time of 8.15916 on 1 procs for 1000 steps with 4000 atoms Performance: 10.589 ns/day, 2.266 hours/ns, 122.562 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9714 | 7.9714 | 7.9714 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026641 | 0.026641 | 0.026641 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13226 | 0.13226 | 0.13226 | 0.0 | 1.62 Other | | 0.0288 | | | 0.35 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: 248267 ave 248267 max 248267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248267 Ave neighs/atom = 62.0667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456055809398, Press = 0.0986812499283752 Setting up Verlet run ... Unit style : metal Current step : 96000 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 96000 272.73907 -13321.684 0 -13180.702 -1009.3754 68418.728 97000 270.19152 -13321.889 0 -13182.224 -927.58673 68411.276 Loop time of 7.29461 on 1 procs for 1000 steps with 4000 atoms Performance: 11.844 ns/day, 2.026 hours/ns, 137.087 timesteps/s 93.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1274 | 7.1274 | 7.1274 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12585 | 0.12585 | 0.12585 | 0.0 | 1.73 Other | | 0.01625 | | | 0.22 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: 248054 ave 248054 max 248054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248054 Ave neighs/atom = 62.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434316613982, Press = 0.0744218434485669 Setting up Verlet run ... Unit style : metal Current step : 97000 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 97000 270.19152 -13321.889 0 -13182.224 -927.58673 68411.276 98000 271.61815 -13319.152 0 -13178.749 -21.286116 68368.445 Loop time of 6.83109 on 1 procs for 1000 steps with 4000 atoms Performance: 12.648 ns/day, 1.898 hours/ns, 146.389 timesteps/s 96.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6719 | 6.6719 | 6.6719 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024433 | 0.024433 | 0.024433 | 0.0 | 0.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11912 | 0.11912 | 0.11912 | 0.0 | 1.74 Other | | 0.01559 | | | 0.23 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: 248421 ave 248421 max 248421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248421 Ave neighs/atom = 62.1052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42747818277, Press = 0.408210032571055 Setting up Verlet run ... Unit style : metal Current step : 98000 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 98000 271.61815 -13319.152 0 -13178.749 -21.286116 68368.445 99000 270.29564 -13322.229 0 -13182.51 129.19694 68311.196 Loop time of 6.81573 on 1 procs for 1000 steps with 4000 atoms Performance: 12.677 ns/day, 1.893 hours/ns, 146.719 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6627 | 6.6627 | 6.6627 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023429 | 0.023429 | 0.023429 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1142 | 0.1142 | 0.1142 | 0.0 | 1.68 Other | | 0.01539 | | | 0.23 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: 249083 ave 249083 max 249083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249083 Ave neighs/atom = 62.2707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426237630481, Press = 0.47373028959948 Setting up Verlet run ... Unit style : metal Current step : 99000 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 99000 270.29564 -13322.229 0 -13182.51 129.19694 68311.196 100000 272.26293 -13320.12 0 -13179.384 -393.47459 68379.999 Loop time of 7.4257 on 1 procs for 1000 steps with 4000 atoms Performance: 11.635 ns/day, 2.063 hours/ns, 134.667 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2339 | 7.2339 | 7.2339 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024782 | 0.024782 | 0.024782 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15117 | 0.15117 | 0.15117 | 0.0 | 2.04 Other | | 0.01581 | | | 0.21 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: 249315 ave 249315 max 249315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249315 Ave neighs/atom = 62.3287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422801607301, Press = 0.256288682732493 Setting up Verlet run ... Unit style : metal Current step : 100000 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 100000 272.26293 -13320.12 0 -13179.384 -393.47459 68379.999 101000 274.82678 -13320.558 0 -13178.497 1141.3561 68244.561 Loop time of 7.71188 on 1 procs for 1000 steps with 4000 atoms Performance: 11.203 ns/day, 2.142 hours/ns, 129.670 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5141 | 7.5141 | 7.5141 | 0.0 | 97.44 Neigh | 0.026783 | 0.026783 | 0.026783 | 0.0 | 0.35 Comm | 0.025033 | 0.025033 | 0.025033 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12448 | 0.12448 | 0.12448 | 0.0 | 1.61 Other | | 0.02149 | | | 0.28 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: 249884 ave 249884 max 249884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249884 Ave neighs/atom = 62.471 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.413381471885, Press = 0.474304082915251 Setting up Verlet run ... Unit style : metal Current step : 101000 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 101000 274.82678 -13320.558 0 -13178.497 1141.3561 68244.561 102000 272.85688 -13323.856 0 -13182.813 722.48667 68242.452 Loop time of 6.91866 on 1 procs for 1000 steps with 4000 atoms Performance: 12.488 ns/day, 1.922 hours/ns, 144.537 timesteps/s 94.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7508 | 6.7508 | 6.7508 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033636 | 0.033636 | 0.033636 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11865 | 0.11865 | 0.11865 | 0.0 | 1.71 Other | | 0.01553 | | | 0.22 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: 250654 ave 250654 max 250654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250654 Ave neighs/atom = 62.6635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426705467713, Press = 0.206251128814661 Setting up Verlet run ... Unit style : metal Current step : 102000 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 102000 272.85688 -13323.856 0 -13182.813 722.48667 68242.452 103000 268.63897 -13323.395 0 -13184.532 1604.2103 68162.863 Loop time of 7.05252 on 1 procs for 1000 steps with 4000 atoms Performance: 12.251 ns/day, 1.959 hours/ns, 141.793 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8654 | 6.8654 | 6.8654 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040085 | 0.040085 | 0.040085 | 0.0 | 0.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12254 | 0.12254 | 0.12254 | 0.0 | 1.74 Other | | 0.02449 | | | 0.35 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: 249788 ave 249788 max 249788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249788 Ave neighs/atom = 62.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417236651465, Press = 0.0767869581406037 Setting up Verlet run ... Unit style : metal Current step : 103000 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 103000 268.63897 -13323.395 0 -13184.532 1604.2103 68162.863 104000 274.94612 -13322.818 0 -13180.695 582.79229 68263.758 Loop time of 6.64127 on 1 procs for 1000 steps with 4000 atoms Performance: 13.010 ns/day, 1.845 hours/ns, 150.574 timesteps/s 95.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4697 | 6.4697 | 6.4697 | 0.0 | 97.42 Neigh | 0.012306 | 0.012306 | 0.012306 | 0.0 | 0.19 Comm | 0.031065 | 0.031065 | 0.031065 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11309 | 0.11309 | 0.11309 | 0.0 | 1.70 Other | | 0.01507 | | | 0.23 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: 247734 ave 247734 max 247734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247734 Ave neighs/atom = 61.9335 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.416136934947, Press = -0.14537663488188 Setting up Verlet run ... Unit style : metal Current step : 104000 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 104000 274.94612 -13322.818 0 -13180.695 582.79229 68263.758 105000 269.45112 -13321.959 0 -13182.677 929.93306 68243.904 Loop time of 6.85219 on 1 procs for 1000 steps with 4000 atoms Performance: 12.609 ns/day, 1.903 hours/ns, 145.939 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6901 | 6.6901 | 6.6901 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024673 | 0.024673 | 0.024673 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 1.78 Other | | 0.01552 | | | 0.23 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: 249864 ave 249864 max 249864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249864 Ave neighs/atom = 62.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403654081845, Press = 0.0807803996755365 Setting up Verlet run ... Unit style : metal Current step : 105000 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 105000 269.45112 -13321.959 0 -13182.677 929.93306 68243.904 106000 274.71596 -13321.169 0 -13179.165 -768.1728 68408.287 Loop time of 7.83679 on 1 procs for 1000 steps with 4000 atoms Performance: 11.025 ns/day, 2.177 hours/ns, 127.603 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6527 | 7.6527 | 7.6527 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042029 | 0.042029 | 0.042029 | 0.0 | 0.54 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12575 | 0.12575 | 0.12575 | 0.0 | 1.60 Other | | 0.01627 | | | 0.21 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: 250432 ave 250432 max 250432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250432 Ave neighs/atom = 62.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401095480319, Press = 0.0901079732477272 Setting up Verlet run ... Unit style : metal Current step : 106000 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 106000 274.71596 -13321.169 0 -13179.165 -768.1728 68408.287 107000 274.88489 -13322.206 0 -13180.115 -1129.0485 68429.28 Loop time of 8.04944 on 1 procs for 1000 steps with 4000 atoms Performance: 10.734 ns/day, 2.236 hours/ns, 124.232 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7892 | 7.7892 | 7.7892 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050649 | 0.050649 | 0.050649 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19308 | 0.19308 | 0.19308 | 0.0 | 2.40 Other | | 0.0165 | | | 0.20 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: 248338 ave 248338 max 248338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248338 Ave neighs/atom = 62.0845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384337184192, Press = 0.341420620231293 Setting up Verlet run ... Unit style : metal Current step : 107000 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 107000 274.88489 -13322.206 0 -13180.115 -1129.0485 68429.28 108000 274.11386 -13321.547 0 -13179.854 34.188001 68333.517 Loop time of 7.62161 on 1 procs for 1000 steps with 4000 atoms Performance: 11.336 ns/day, 2.117 hours/ns, 131.206 timesteps/s 92.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4354 | 7.4354 | 7.4354 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038613 | 0.038613 | 0.038613 | 0.0 | 0.51 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13093 | 0.13093 | 0.13093 | 0.0 | 1.72 Other | | 0.01669 | | | 0.22 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: 248185 ave 248185 max 248185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248185 Ave neighs/atom = 62.0463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376201843346, Press = 0.197375325617349 Setting up Verlet run ... Unit style : metal Current step : 108000 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 108000 274.11386 -13321.547 0 -13179.854 34.188001 68333.517 109000 269.98578 -13324.272 0 -13184.714 -118.17369 68305.395 Loop time of 7.57986 on 1 procs for 1000 steps with 4000 atoms Performance: 11.399 ns/day, 2.106 hours/ns, 131.929 timesteps/s 92.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4088 | 7.4088 | 7.4088 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025836 | 0.025836 | 0.025836 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12903 | 0.12903 | 0.12903 | 0.0 | 1.70 Other | | 0.01614 | | | 0.21 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: 249294 ave 249294 max 249294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249294 Ave neighs/atom = 62.3235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362342591695, Press = 0.185596823232514 Setting up Verlet run ... Unit style : metal Current step : 109000 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 109000 269.98578 -13324.272 0 -13184.714 -118.17369 68305.395 110000 275.88088 -13322.561 0 -13179.955 -72.024969 68326.837 Loop time of 7.54854 on 1 procs for 1000 steps with 4000 atoms Performance: 11.446 ns/day, 2.097 hours/ns, 132.476 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3629 | 7.3629 | 7.3629 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14381 | 0.14381 | 0.14381 | 0.0 | 1.91 Other | | 0.01619 | | | 0.21 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: 249664 ave 249664 max 249664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249664 Ave neighs/atom = 62.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.351780941113, Press = 0.219668900542501 Setting up Verlet run ... Unit style : metal Current step : 110000 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 110000 275.88088 -13322.561 0 -13179.955 -72.024969 68326.837 111000 277.36811 -13319.227 0 -13175.853 -360.37221 68406.892 Loop time of 7.32167 on 1 procs for 1000 steps with 4000 atoms Performance: 11.801 ns/day, 2.034 hours/ns, 136.581 timesimesteps/s 87.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2655 | 7.2655 | 7.2655 | 0.0 | 97.55 Neigh | 0.010535 | 0.010535 | 0.010535 | 0.0 | 0.14 Comm | 0.024192 | 0.024192 | 0.024192 | 0.0 | 0.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13248 | 0.13248 | 0.13248 | 0.0 | 1.78 Other | | 0.0156 | | | 0.21 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: 247914 ave 247914 max 247914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247914 Ave neighs/atom = 61.9785 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.382452099913, Press = 0.221932303998799 Setting up Verlet run ... Unit style : metal Current step : 111000 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 111000 292.96641 -13308.951 0 -13157.514 355.98823 68462.957 112000 294.22405 -13311.158 0 -13159.07 619.773 68420.939 Loop time of 6.92465 on 1 procs for 1000 steps with 4000 atoms Performance: 12.477 ns/day, 1.924 hours/ns, 144.412 timesteps/s 92.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7496 | 6.7496 | 6.7496 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044304 | 0.044304 | 0.044304 | 0.0 | 0.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11529 | 0.11529 | 0.11529 | 0.0 | 1.66 Other | | 0.01547 | | | 0.22 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: 248175 ave 248175 max 248175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248175 Ave neighs/atom = 62.0438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386362228219, Press = -0.0812719089239464 Setting up Verlet run ... Unit style : metal Current step : 112000 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 112000 294.22405 -13311.158 0 -13159.07 619.773 68420.939 113000 290.6878 -13306.545 0 -13156.285 -613.72901 68588.694 Loop time of 6.43709 on 1 procs for 1000 steps with 4000 atoms Performance: 13.422 ns/day, 1.788 hours/ns, 155.350 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2811 | 6.2811 | 6.2811 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023661 | 0.023661 | 0.023661 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11672 | 0.11672 | 0.11672 | 0.0 | 1.81 Other | | 0.01555 | | | 0.24 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: 248847 ave 248847 max 248847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248847 Ave neighs/atom = 62.2118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401120837367, Press = -0.248306568003831 Setting up Verlet run ... Unit style : metal Current step : 113000 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 113000 290.6878 -13306.545 0 -13156.285 -613.72901 68588.694 114000 304.76657 -13311.78 0 -13154.243 57.195725 68476.699 Loop time of 6.57304 on 1 procs for 1000 steps with 4000 atoms Performance: 13.145 ns/day, 1.826 hours/ns, 152.137 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4051 | 6.4051 | 6.4051 | 0.0 | 97.44 Neigh | 0.010655 | 0.010655 | 0.010655 | 0.0 | 0.16 Comm | 0.024433 | 0.024433 | 0.024433 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11725 | 0.11725 | 0.11725 | 0.0 | 1.78 Other | | 0.01558 | | | 0.24 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: 248230 ave 248230 max 248230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248230 Ave neighs/atom = 62.0575 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.399105580914, Press = 0.157064746530554 Setting up Verlet run ... Unit style : metal Current step : 114000 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 114000 304.76657 -13311.78 0 -13154.243 57.195725 68476.699 115000 293.50962 -13313.135 0 -13161.417 -555.00601 68502.665 Loop time of 6.38516 on 1 procs for 1000 steps with 4000 atoms Performance: 13.531 ns/day, 1.774 hours/ns, 156.613 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2318 | 6.2318 | 6.2318 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02372 | 0.02372 | 0.02372 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11404 | 0.11404 | 0.11404 | 0.0 | 1.79 Other | | 0.01558 | | | 0.24 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: 248441 ave 248441 max 248441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248441 Ave neighs/atom = 62.1103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392725513578, Press = -0.0838448933654733 Setting up Verlet run ... Unit style : metal Current step : 115000 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 115000 293.50962 -13313.135 0 -13161.417 -555.00601 68502.665 116000 292.07884 -13311.269 0 -13160.29 -569.51098 68529.154 Loop time of 6.38438 on 1 procs for 1000 steps with 4000 atoms Performance: 13.533 ns/day, 1.773 hours/ns, 156.632 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2299 | 6.2299 | 6.2299 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023966 | 0.023966 | 0.023966 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11496 | 0.11496 | 0.11496 | 0.0 | 1.80 Other | | 0.01556 | | | 0.24 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: 248148 ave 248148 max 248148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248148 Ave neighs/atom = 62.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.389779123474, Press = 0.237343032507535 Setting up Verlet run ... Unit style : metal Current step : 116000 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 116000 292.07884 -13311.269 0 -13160.29 -569.51098 68529.154 117000 296.36499 -13308.563 0 -13155.369 39.030249 68503.176 Loop time of 6.49379 on 1 procs for 1000 steps with 4000 atoms Performance: 13.305 ns/day, 1.804 hours/ns, 153.993 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3355 | 6.3355 | 6.3355 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02428 | 0.02428 | 0.02428 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11797 | 0.11797 | 0.11797 | 0.0 | 1.82 Other | | 0.01599 | | | 0.25 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: 247594 ave 247594 max 247594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247594 Ave neighs/atom = 61.8985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.381886243368, Press = -0.0138911628218935 Setting up Verlet run ... Unit style : metal Current step : 117000 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 117000 296.36499 -13308.563 0 -13155.369 39.030249 68503.176 118000 291.31373 -13307.324 0 -13156.741 251.64914 68501.026 Loop time of 6.46167 on 1 procs for 1000 steps with 4000 atoms Performance: 13.371 ns/day, 1.795 hours/ns, 154.759 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3066 | 6.3066 | 6.3066 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023744 | 0.023744 | 0.023744 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1154 | 0.1154 | 0.1154 | 0.0 | 1.79 Other | | 0.01586 | | | 0.25 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: 248019 ave 248019 max 248019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248019 Ave neighs/atom = 62.0048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378446696883, Press = -0.0163701846074628 Setting up Verlet run ... Unit style : metal Current step : 118000 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 118000 291.31373 -13307.324 0 -13156.741 251.64914 68501.026 119000 298.73932 -13307.948 0 -13153.526 -608.00239 68580.683 Loop time of 6.34025 on 1 procs for 1000 steps with 4000 atoms Performance: 13.627 ns/day, 1.761 hours/ns, 157.722 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.187 | 6.187 | 6.187 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023627 | 0.023627 | 0.023627 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1141 | 0.1141 | 0.1141 | 0.0 | 1.80 Other | | 0.01548 | | | 0.24 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: 248230 ave 248230 max 248230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248230 Ave neighs/atom = 62.0575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403109896865, Press = -0.0563234487092221 Setting up Verlet run ... Unit style : metal Current step : 119000 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 119000 298.73932 -13307.948 0 -13153.526 -608.00239 68580.683 120000 290.37596 -13310.873 0 -13160.775 -339.52229 68511.959 Loop time of 6.39239 on 1 procs for 1000 steps with 4000 atoms Performance: 13.516 ns/day, 1.776 hours/ns, 156.436 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2358 | 6.2358 | 6.2358 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11686 | 0.11686 | 0.11686 | 0.0 | 1.83 Other | | 0.01568 | | | 0.25 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: 247341 ave 247341 max 247341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247341 Ave neighs/atom = 61.8353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409516802564, Press = 0.0961475982935643 Setting up Verlet run ... Unit style : metal Current step : 120000 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 120000 290.37596 -13310.873 0 -13160.775 -339.52229 68511.959 121000 300.3787 -13306.463 0 -13151.194 1376.7332 68413.674 Loop time of 6.40669 on 1 procs for 1000 steps with 4000 atoms Performance: 13.486 ns/day, 1.780 hours/ns, 156.087 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2518 | 6.2518 | 6.2518 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024186 | 0.024186 | 0.024186 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11502 | 0.11502 | 0.11502 | 0.0 | 1.80 Other | | 0.01565 | | | 0.24 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: 248212 ave 248212 max 248212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248212 Ave neighs/atom = 62.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421604494832, Press = 0.0481125582066623 Setting up Verlet run ... Unit style : metal Current step : 121000 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 121000 300.3787 -13306.463 0 -13151.194 1376.7332 68413.674 122000 289.05851 -13308.365 0 -13158.947 490.31972 68461.761 Loop time of 6.39371 on 1 procs for 1000 steps with 4000 atoms Performance: 13.513 ns/day, 1.776 hours/ns, 156.404 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.238 | 6.238 | 6.238 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024264 | 0.024264 | 0.024264 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11533 | 0.11533 | 0.11533 | 0.0 | 1.80 Other | | 0.01611 | | | 0.25 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: 249345 ave 249345 max 249345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249345 Ave neighs/atom = 62.3362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432081019581, Press = -0.2980053841239 Setting up Verlet run ... Unit style : metal Current step : 122000 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 122000 289.05851 -13308.365 0 -13158.947 490.31972 68461.761 123000 291.94672 -13311.425 0 -13160.514 -712.42751 68536.877 Loop time of 6.44421 on 1 procs for 1000 steps with 4000 atoms Performance: 13.407 ns/day, 1.790 hours/ns, 155.178 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.288 | 6.288 | 6.288 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024106 | 0.024106 | 0.024106 | 0.0 | 0.37 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11573 | 0.11573 | 0.11573 | 0.0 | 1.80 Other | | 0.01635 | | | 0.25 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: 248633 ave 248633 max 248633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248633 Ave neighs/atom = 62.1583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433093361435, Press = -0.0868970263586927 Setting up Verlet run ... Unit style : metal Current step : 123000 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 123000 291.94672 -13311.425 0 -13160.514 -712.42751 68536.877 124000 294.76745 -13305.703 0 -13153.334 -795.27859 68617.563 Loop time of 6.41791 on 1 procs for 1000 steps with 4000 atoms Performance: 13.462 ns/day, 1.783 hours/ns, 155.814 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.262 | 6.262 | 6.262 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023995 | 0.023995 | 0.023995 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11633 | 0.11633 | 0.11633 | 0.0 | 1.81 Other | | 0.01557 | | | 0.24 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: 247719 ave 247719 max 247719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247719 Ave neighs/atom = 61.9297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.444793096609, Press = -0.0323843632997548 Setting up Verlet run ... Unit style : metal Current step : 124000 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 124000 294.76745 -13305.703 0 -13153.334 -795.27859 68617.563 125000 292.60857 -13306.411 0 -13155.158 146.03995 68508.538 Loop time of 6.44179 on 1 procs for 1000 steps with 4000 atoms Performance: 13.412 ns/day, 1.789 hours/ns, 155.236 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2857 | 6.2857 | 6.2857 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024674 | 0.024674 | 0.024674 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1157 | 0.1157 | 0.1157 | 0.0 | 1.80 Other | | 0.01568 | | | 0.24 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: 247238 ave 247238 max 247238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247238 Ave neighs/atom = 61.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.451593182946, Press = 0.134438272196023 Setting up Verlet run ... Unit style : metal Current step : 125000 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 125000 292.60857 -13306.411 0 -13155.158 146.03995 68508.538 126000 290.19225 -13312.068 0 -13162.064 1419.754 68331.458 Loop time of 6.56486 on 1 procs for 1000 steps with 4000 atoms Performance: 13.161 ns/day, 1.824 hours/ns, 152.326 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3961 | 6.3961 | 6.3961 | 0.0 | 97.43 Neigh | 0.011397 | 0.011397 | 0.011397 | 0.0 | 0.17 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11725 | 0.11725 | 0.11725 | 0.0 | 1.79 Other | | 0.01575 | | | 0.24 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: 249096 ave 249096 max 249096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249096 Ave neighs/atom = 62.274 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.440960661047, Press = 0.160174826394637 Setting up Verlet run ... Unit style : metal Current step : 126000 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 126000 290.19225 -13312.068 0 -13162.064 1419.754 68331.458 127000 294.48326 -13308.674 0 -13156.453 1381.5481 68382.109 Loop time of 6.38927 on 1 procs for 1000 steps with 4000 atoms Performance: 13.523 ns/day, 1.775 hours/ns, 156.512 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2348 | 6.2348 | 6.2348 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11499 | 0.11499 | 0.11499 | 0.0 | 1.80 Other | | 0.01567 | | | 0.25 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: 249442 ave 249442 max 249442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249442 Ave neighs/atom = 62.3605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419865451362, Press = -0.311571224172459 Setting up Verlet run ... Unit style : metal Current step : 127000 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 127000 294.48326 -13308.674 0 -13156.453 1381.5481 68382.109 128000 293.98792 -13308.032 0 -13156.066 -882.45937 68593.662 Loop time of 6.38129 on 1 procs for 1000 steps with 4000 atoms Performance: 13.540 ns/day, 1.773 hours/ns, 156.708 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2272 | 6.2272 | 6.2272 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02385 | 0.02385 | 0.02385 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11437 | 0.11437 | 0.11437 | 0.0 | 1.79 Other | | 0.01587 | | | 0.25 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: 249342 ave 249342 max 249342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249342 Ave neighs/atom = 62.3355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412619538329, Press = -0.237764216644124 Setting up Verlet run ... Unit style : metal Current step : 128000 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 128000 293.98792 -13308.032 0 -13156.066 -882.45937 68593.662 129000 294.79769 -13311.375 0 -13158.991 -578.41719 68525.212 Loop time of 6.38931 on 1 procs for 1000 steps with 4000 atoms Performance: 13.523 ns/day, 1.775 hours/ns, 156.511 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2342 | 6.2342 | 6.2342 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023816 | 0.023816 | 0.023816 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11565 | 0.11565 | 0.11565 | 0.0 | 1.81 Other | | 0.01565 | | | 0.25 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: 247153 ave 247153 max 247153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247153 Ave neighs/atom = 61.7882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409376036623, Press = 0.264999106221119 Setting up Verlet run ... Unit style : metal Current step : 129000 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 129000 294.79769 -13311.375 0 -13158.991 -578.41719 68525.212 130000 293.80041 -13311.038 0 -13159.169 30.383558 68479.556 Loop time of 6.34503 on 1 procs for 1000 steps with 4000 atoms Performance: 13.617 ns/day, 1.763 hours/ns, 157.604 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1914 | 6.1914 | 6.1914 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024147 | 0.024147 | 0.024147 | 0.0 | 0.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11389 | 0.11389 | 0.11389 | 0.0 | 1.79 Other | | 0.01559 | | | 0.25 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: 247892 ave 247892 max 247892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247892 Ave neighs/atom = 61.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41600390719, Press = 0.164011476547671 Setting up Verlet run ... Unit style : metal Current step : 130000 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 130000 293.80041 -13311.038 0 -13159.169 30.383558 68479.556 131000 294.56985 -13310.76 0 -13158.493 43.080972 68477.014 Loop time of 6.41401 on 1 procs for 1000 steps with 4000 atoms Performance: 13.471 ns/day, 1.782 hours/ns, 155.909 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2567 | 6.2567 | 6.2567 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024011 | 0.024011 | 0.024011 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1174 | 0.1174 | 0.1174 | 0.0 | 1.83 Other | | 0.01583 | | | 0.25 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: 247951 ave 247951 max 247951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247951 Ave neighs/atom = 61.9877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419903744332, Press = 0.202951143904857 Setting up Verlet run ... Unit style : metal Current step : 131000 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 131000 294.56985 -13310.76 0 -13158.493 43.080972 68477.014 132000 297.09401 -13309.339 0 -13155.768 834.93798 68423.397 Loop time of 6.42928 on 1 procs for 1000 steps with 4000 atoms Performance: 13.439 ns/day, 1.786 hours/ns, 155.538 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.274 | 6.274 | 6.274 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11563 | 0.11563 | 0.11563 | 0.0 | 1.80 Other | | 0.01573 | | | 0.24 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: 248283 ave 248283 max 248283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248283 Ave neighs/atom = 62.0707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419721045429, Press = -0.238219227589276 Setting up Verlet run ... Unit style : metal Current step : 132000 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 132000 297.09401 -13309.339 0 -13155.768 834.93798 68423.397 133000 290.36971 -13308.125 0 -13158.029 -1234.0442 68608.822 Loop time of 6.52421 on 1 procs for 1000 steps with 4000 atoms Performance: 13.243 ns/day, 1.812 hours/ns, 153.275 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3534 | 6.3534 | 6.3534 | 0.0 | 97.38 Neigh | 0.014122 | 0.014122 | 0.014122 | 0.0 | 0.22 Comm | 0.024416 | 0.024416 | 0.024416 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11651 | 0.11651 | 0.11651 | 0.0 | 1.79 Other | | 0.01574 | | | 0.24 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: 246212 ave 246212 max 246212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246212 Ave neighs/atom = 61.553 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.432913274364, Press = -0.132326332692222 Setting up Verlet run ... Unit style : metal Current step : 133000 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 133000 290.36971 -13308.125 0 -13158.029 -1234.0442 68608.822 134000 295.03617 -13312.755 0 -13160.247 -457.59373 68502.4 Loop time of 6.50539 on 1 procs for 1000 steps with 4000 atoms Performance: 13.281 ns/day, 1.807 hours/ns, 153.719 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3386 | 6.3386 | 6.3386 | 0.0 | 97.44 Neigh | 0.010813 | 0.010813 | 0.010813 | 0.0 | 0.17 Comm | 0.024108 | 0.024108 | 0.024108 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11607 | 0.11607 | 0.11607 | 0.0 | 1.78 Other | | 0.01575 | | | 0.24 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: 249074 ave 249074 max 249074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249074 Ave neighs/atom = 62.2685 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.422957375563, Press = 0.285684505975697 Setting up Verlet run ... Unit style : metal Current step : 134000 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 134000 295.03617 -13312.755 0 -13160.247 -457.59373 68502.4 135000 298.60439 -13306.886 0 -13152.534 296.42073 68504.082 Loop time of 6.41176 on 1 procs for 1000 steps with 4000 atoms Performance: 13.475 ns/day, 1.781 hours/ns, 155.963 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2569 | 6.2569 | 6.2569 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11534 | 0.11534 | 0.11534 | 0.0 | 1.80 Other | | 0.01572 | | | 0.25 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: 247812 ave 247812 max 247812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247812 Ave neighs/atom = 61.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429753951474, Press = 0.0468060032092746 Setting up Verlet run ... Unit style : metal Current step : 135000 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 135000 298.60439 -13306.886 0 -13152.534 296.42073 68504.082 136000 292.10375 -13309.892 0 -13158.9 -119.49944 68496.6 Loop time of 6.37386 on 1 procs for 1000 steps with 4000 atoms Performance: 13.555 ns/day, 1.771 hours/ns, 156.891 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2203 | 6.2203 | 6.2203 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023478 | 0.023478 | 0.023478 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11476 | 0.11476 | 0.11476 | 0.0 | 1.80 Other | | 0.01535 | | | 0.24 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: 247933 ave 247933 max 247933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247933 Ave neighs/atom = 61.9832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43161491595, Press = -0.0441280422184327 Setting up Verlet run ... Unit style : metal Current step : 136000 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 136000 292.10375 -13309.892 0 -13158.9 -119.49944 68496.6 137000 291.82616 -13308.671 0 -13157.822 265.93021 68477.893 Loop time of 6.36214 on 1 procs for 1000 steps with 4000 atoms Performance: 13.580 ns/day, 1.767 hours/ns, 157.180 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2082 | 6.2082 | 6.2082 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023402 | 0.023402 | 0.023402 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11497 | 0.11497 | 0.11497 | 0.0 | 1.81 Other | | 0.0155 | | | 0.24 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: 247878 ave 247878 max 247878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247878 Ave neighs/atom = 61.9695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434775108111, Press = 0.110007910437414 Setting up Verlet run ... Unit style : metal Current step : 137000 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 137000 291.82616 -13308.671 0 -13157.822 265.93021 68477.893 138000 295.12476 -13312.228 0 -13159.675 -292.02148 68489.558 Loop time of 6.39087 on 1 procs for 1000 steps with 4000 atoms Performance: 13.519 ns/day, 1.775 hours/ns, 156.473 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2345 | 6.2345 | 6.2345 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023947 | 0.023947 | 0.023947 | 0.0 | 0.37 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11621 | 0.11621 | 0.11621 | 0.0 | 1.82 Other | | 0.01623 | | | 0.25 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: 248017 ave 248017 max 248017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248017 Ave neighs/atom = 62.0042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436417219766, Press = 0.137817570450511 Setting up Verlet run ... Unit style : metal Current step : 138000 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 138000 295.12476 -13312.228 0 -13159.675 -292.02148 68489.558 139000 294.91313 -13311.214 0 -13158.771 716.64234 68417.972 Loop time of 6.51326 on 1 procs for 1000 steps with 4000 atoms Performance: 13.265 ns/day, 1.809 hours/ns, 153.533 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3553 | 6.3553 | 6.3553 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11808 | 0.11808 | 0.11808 | 0.0 | 1.81 Other | | 0.01586 | | | 0.24 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: 248116 ave 248116 max 248116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248116 Ave neighs/atom = 62.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442816029882, Press = -0.241558861941327 Setting up Verlet run ... Unit style : metal Current step : 139000 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 139000 294.91313 -13311.214 0 -13158.771 716.64234 68417.972 140000 295.48894 -13308.09 0 -13155.348 -757.51067 68586.83 Loop time of 6.56414 on 1 procs for 1000 steps with 4000 atoms Performance: 13.162 ns/day, 1.823 hours/ns, 152.343 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3857 | 6.3857 | 6.3857 | 0.0 | 97.28 Neigh | 0.022837 | 0.022837 | 0.022837 | 0.0 | 0.35 Comm | 0.024188 | 0.024188 | 0.024188 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11594 | 0.11594 | 0.11594 | 0.0 | 1.77 Other | | 0.0155 | | | 0.24 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: 248992 ave 248992 max 248992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248992 Ave neighs/atom = 62.248 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.451561616127, Press = -0.154344987900818 Setting up Verlet run ... Unit style : metal Current step : 140000 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 140000 295.48894 -13308.09 0 -13155.348 -757.51067 68586.83 141000 287.70471 -13308.006 0 -13159.288 -2228.6167 68702.247 Loop time of 6.39904 on 1 procs for 1000 steps with 4000 atoms Performance: 13.502 ns/day, 1.778 hours/ns, 156.273 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2446 | 6.2446 | 6.2446 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023859 | 0.023859 | 0.023859 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11508 | 0.11508 | 0.11508 | 0.0 | 1.80 Other | | 0.01553 | | | 0.24 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: 247471 ave 247471 max 247471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247471 Ave neighs/atom = 61.8678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445764551134, Press = 0.0833481500471558 Setting up Verlet run ... Unit style : metal Current step : 141000 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 141000 287.70471 -13308.006 0 -13159.288 -2228.6167 68702.247 142000 292.00483 -13308.553 0 -13157.613 -26.714301 68504.191 Loop time of 6.51602 on 1 procs for 1000 steps with 4000 atoms Performance: 13.260 ns/day, 1.810 hours/ns, 153.468 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3475 | 6.3475 | 6.3475 | 0.0 | 97.41 Neigh | 0.012543 | 0.012543 | 0.012543 | 0.0 | 0.19 Comm | 0.024307 | 0.024307 | 0.024307 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11588 | 0.11588 | 0.11588 | 0.0 | 1.78 Other | | 0.01574 | | | 0.24 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: 249824 ave 249824 max 249824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249824 Ave neighs/atom = 62.456 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.455757268857, Press = 0.148579111728045 Setting up Verlet run ... Unit style : metal Current step : 142000 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 142000 292.00483 -13308.553 0 -13157.613 -26.714301 68504.191 143000 289.90155 -13308.29 0 -13158.437 -274.91105 68527.251 Loop time of 6.46747 on 1 procs for 1000 steps with 4000 atoms Performance: 13.359 ns/day, 1.797 hours/ns, 154.620 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3015 | 6.3015 | 6.3015 | 0.0 | 97.43 Neigh | 0.011886 | 0.011886 | 0.011886 | 0.0 | 0.18 Comm | 0.02414 | 0.02414 | 0.02414 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1144 | 0.1144 | 0.1144 | 0.0 | 1.77 Other | | 0.01552 | | | 0.24 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: 248068 ave 248068 max 248068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248068 Ave neighs/atom = 62.017 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.453087446394, Press = -0.0207602773465573 Setting up Verlet run ... Unit style : metal Current step : 143000 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 143000 289.90155 -13308.29 0 -13158.437 -274.91105 68527.251 144000 289.1194 -13306.993 0 -13157.544 -394.125 68554.312 Loop time of 6.40607 on 1 procs for 1000 steps with 4000 atoms Performance: 13.487 ns/day, 1.779 hours/ns, 156.102 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2505 | 6.2505 | 6.2505 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024162 | 0.024162 | 0.024162 | 0.0 | 0.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11578 | 0.11578 | 0.11578 | 0.0 | 1.81 Other | | 0.01565 | | | 0.24 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: 247861 ave 247861 max 247861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247861 Ave neighs/atom = 61.9652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.462296940829, Press = 0.0244774709708818 Setting up Verlet run ... Unit style : metal Current step : 144000 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 144000 289.1194 -13306.993 0 -13157.544 -394.125 68554.312 145000 301.30674 -13309.539 0 -13153.79 -821.56621 68565.138 Loop time of 6.36457 on 1 procs for 1000 steps with 4000 atoms Performance: 13.575 ns/day, 1.768 hours/ns, 157.120 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2099 | 6.2099 | 6.2099 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023583 | 0.023583 | 0.023583 | 0.0 | 0.37 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11546 | 0.11546 | 0.11546 | 0.0 | 1.81 Other | | 0.0156 | | | 0.25 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: 247762 ave 247762 max 247762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247762 Ave neighs/atom = 61.9405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460860947043, Press = 0.223123580118925 Setting up Verlet run ... Unit style : metal Current step : 145000 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 145000 301.30674 -13309.539 0 -13153.79 -821.56621 68565.138 146000 290.38833 -13309.883 0 -13159.778 527.26185 68437.746 Loop time of 6.46228 on 1 procs for 1000 steps with 4000 atoms Performance: 13.370 ns/day, 1.795 hours/ns, 154.744 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3051 | 6.3051 | 6.3051 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 0.37 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.11719 | 0.11719 | 0.11719 | 0.0 | 1.81 Other | | 0.0159 | | | 0.25 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: 247139 ave 247139 max 247139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247139 Ave neighs/atom = 61.7848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.464477426474, Press = -0.0289497002933819 Setting up Verlet run ... Unit style : metal Current step : 146000 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 146000 290.38833 -13309.883 0 -13159.778 527.26185 68437.746 147000 297.90043 -13308.826 0 -13154.838 -69.343874 68510.547 Loop time of 6.37347 on 1 procs for 1000 steps with 4000 atoms Performance: 13.556 ns/day, 1.770 hours/ns, 156.900 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2191 | 6.2191 | 6.2191 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023767 | 0.023767 | 0.023767 | 0.0 | 0.37 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11488 | 0.11488 | 0.11488 | 0.0 | 1.80 Other | | 0.01568 | | | 0.25 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: 248129 ave 248129 max 248129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248129 Ave neighs/atom = 62.0322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460320736713, Press = 0.159978312786939 Setting up Verlet run ... Unit style : metal Current step : 147000 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 147000 297.90043 -13308.826 0 -13154.838 -69.343874 68510.547 148000 288.78438 -13311.93 0 -13162.654 79.53382 68462.512 Loop time of 6.36096 on 1 procs for 1000 steps with 4000 atoms Performance: 13.583 ns/day, 1.767 hours/ns, 157.209 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2061 | 6.2061 | 6.2061 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023838 | 0.023838 | 0.023838 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11529 | 0.11529 | 0.11529 | 0.0 | 1.81 Other | | 0.01571 | | | 0.25 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: 247967 ave 247967 max 247967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247967 Ave neighs/atom = 61.9918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.455013105476, Press = -0.0893186632717654 Setting up Verlet run ... Unit style : metal Current step : 148000 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 148000 288.78438 -13311.93 0 -13162.654 79.53382 68462.512 149000 288.9277 -13306.876 0 -13157.526 -738.31399 68591.18 Loop time of 6.5511 on 1 procs for 1000 steps with 4000 atoms Performance: 13.189 ns/day, 1.820 hours/ns, 152.646 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3848 | 6.3848 | 6.3848 | 0.0 | 97.46 Neigh | 0.010424 | 0.010424 | 0.010424 | 0.0 | 0.16 Comm | 0.024098 | 0.024098 | 0.024098 | 0.0 | 0.37 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.11638 | 0.11638 | 0.11638 | 0.0 | 1.78 Other | | 0.01534 | | | 0.23 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: 248508 ave 248508 max 248508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248508 Ave neighs/atom = 62.127 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.448442387634, Press = 0.0546983876450735 Setting up Verlet run ... Unit style : metal Current step : 149000 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 149000 288.9277 -13306.876 0 -13157.526 -738.31399 68591.18 150000 296.42569 -13309.622 0 -13156.396 934.81558 68408.134 Loop time of 6.33258 on 1 procs for 1000 steps with 4000 atoms Performance: 13.644 ns/day, 1.759 hours/ns, 157.914 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1799 | 6.1799 | 6.1799 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023652 | 0.023652 | 0.023652 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11354 | 0.11354 | 0.11354 | 0.0 | 1.79 Other | | 0.01547 | | | 0.24 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: 247163 ave 247163 max 247163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247163 Ave neighs/atom = 61.7908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440993611718, Press = 0.0327617563724632 Setting up Verlet run ... Unit style : metal Current step : 150000 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 150000 296.42569 -13309.622 0 -13156.396 934.81558 68408.134 151000 289.99947 -13313.383 0 -13163.479 150.97286 68431.52 Loop time of 6.30134 on 1 procs for 1000 steps with 4000 atoms Performance: 13.711 ns/day, 1.750 hours/ns, 158.696 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1491 | 6.1491 | 6.1491 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023538 | 0.023538 | 0.023538 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11261 | 0.11261 | 0.11261 | 0.0 | 1.79 Other | | 0.01603 | | | 0.25 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: 248491 ave 248491 max 248491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248491 Ave neighs/atom = 62.1228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438459611038, Press = -0.00272156171720446 Setting up Verlet run ... Unit style : metal Current step : 151000 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 151000 289.99947 -13313.383 0 -13163.479 150.97286 68431.52 152000 288.55132 -13309.291 0 -13160.135 -426.85559 68524.803 Loop time of 6.37036 on 1 procs for 1000 steps with 4000 atoms Performance: 13.563 ns/day, 1.770 hours/ns, 156.977 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2175 | 6.2175 | 6.2175 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023357 | 0.023357 | 0.023357 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11392 | 0.11392 | 0.11392 | 0.0 | 1.79 Other | | 0.01558 | | | 0.24 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: 248867 ave 248867 max 248867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248867 Ave neighs/atom = 62.2167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443135796635, Press = -0.0430084945780686 Setting up Verlet run ... Unit style : metal Current step : 152000 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 152000 288.55132 -13309.291 0 -13160.135 -426.85559 68524.803 153000 297.51094 -13308.548 0 -13154.761 -446.8375 68551.816 Loop time of 6.44214 on 1 procs for 1000 steps with 4000 atoms Performance: 13.412 ns/day, 1.789 hours/ns, 155.228 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2869 | 6.2869 | 6.2869 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023679 | 0.023679 | 0.023679 | 0.0 | 0.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11579 | 0.11579 | 0.11579 | 0.0 | 1.80 Other | | 0.01572 | | | 0.24 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: 247962 ave 247962 max 247962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247962 Ave neighs/atom = 61.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.446053826786, Press = -0.0499003812240948 Setting up Verlet run ... Unit style : metal Current step : 153000 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 153000 297.51094 -13308.548 0 -13154.761 -446.8375 68551.816 154000 291.51033 -13312.052 0 -13161.367 -1062.7078 68561.931 Loop time of 6.35522 on 1 procs for 1000 steps with 4000 atoms Performance: 13.595 ns/day, 1.765 hours/ns, 157.351 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2024 | 6.2024 | 6.2024 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023385 | 0.023385 | 0.023385 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11399 | 0.11399 | 0.11399 | 0.0 | 1.79 Other | | 0.0154 | | | 0.24 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: 247438 ave 247438 max 247438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247438 Ave neighs/atom = 61.8595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448947045684, Press = 0.133761745068822 Setting up Verlet run ... Unit style : metal Current step : 154000 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 154000 291.51033 -13312.052 0 -13161.367 -1062.7078 68561.931 155000 301.73462 -13306.054 0 -13150.084 6.8342363 68546.228 Loop time of 6.57628 on 1 procs for 1000 steps with 4000 atoms Performance: 13.138 ns/day, 1.827 hours/ns, 152.062 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4093 | 6.4093 | 6.4093 | 0.0 | 97.46 Neigh | 0.010538 | 0.010538 | 0.010538 | 0.0 | 0.16 Comm | 0.024381 | 0.024381 | 0.024381 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11633 | 0.11633 | 0.11633 | 0.0 | 1.77 Other | | 0.01566 | | | 0.24 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: 248803 ave 248803 max 248803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248803 Ave neighs/atom = 62.2007 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.454567315206, Press = 0.159200104006424 Setting up Verlet run ... Unit style : metal Current step : 155000 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 155000 301.73462 -13306.054 0 -13150.084 6.8342363 68546.228 156000 293.5678 -13306.845 0 -13155.097 1274.7593 68418.403 Loop time of 6.34094 on 1 procs for 1000 steps with 4000 atoms Performance: 13.626 ns/day, 1.761 hours/ns, 157.705 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.187 | 6.187 | 6.187 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023672 | 0.023672 | 0.023672 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11463 | 0.11463 | 0.11463 | 0.0 | 1.81 Other | | 0.01561 | | | 0.25 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: 247650 ave 247650 max 247650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247650 Ave neighs/atom = 61.9125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.453999991014, Press = -0.0342613941580717 Setting up Verlet run ... Unit style : metal Current step : 156000 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 156000 293.5678 -13306.845 0 -13155.097 1274.7593 68418.403 157000 292.54378 -13310.023 0 -13158.804 -369.47422 68513.786 Loop time of 6.44979 on 1 procs for 1000 steps with 4000 atoms Performance: 13.396 ns/day, 1.792 hours/ns, 155.044 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2938 | 6.2938 | 6.2938 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024018 | 0.024018 | 0.024018 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11631 | 0.11631 | 0.11631 | 0.0 | 1.80 Other | | 0.0156 | | | 0.24 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: 249143 ave 249143 max 249143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249143 Ave neighs/atom = 62.2858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452272407049, Press = -0.0945054855299065 Setting up Verlet run ... Unit style : metal Current step : 157000 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 157000 292.54378 -13310.023 0 -13158.804 -369.47422 68513.786 158000 293.55571 -13311.557 0 -13159.815 -1702.4815 68617.608 Loop time of 6.41376 on 1 procs for 1000 steps with 4000 atoms Performance: 13.471 ns/day, 1.782 hours/ns, 155.915 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2597 | 6.2597 | 6.2597 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02388 | 0.02388 | 0.02388 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11462 | 0.11462 | 0.11462 | 0.0 | 1.79 Other | | 0.01558 | | | 0.24 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: 247768 ave 247768 max 247768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247768 Ave neighs/atom = 61.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.455749284256, Press = 0.12127356029636 Setting up Verlet run ... Unit style : metal Current step : 158000 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 158000 293.55571 -13311.557 0 -13159.815 -1702.4815 68617.608 159000 293.0393 -13308.948 0 -13157.473 694.28226 68441.421 Loop time of 6.38269 on 1 procs for 1000 steps with 4000 atoms Performance: 13.537 ns/day, 1.773 hours/ns, 156.674 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2293 | 6.2293 | 6.2293 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023744 | 0.023744 | 0.023744 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11415 | 0.11415 | 0.11415 | 0.0 | 1.79 Other | | 0.01545 | | | 0.24 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: 246894 ave 246894 max 246894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246894 Ave neighs/atom = 61.7235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458738332946, Press = 0.237231772764327 Setting up Verlet run ... Unit style : metal Current step : 159000 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 159000 293.0393 -13308.948 0 -13157.473 694.28226 68441.421 160000 292.75576 -13311.332 0 -13160.003 343.84316 68442.489 Loop time of 6.35058 on 1 procs for 1000 steps with 4000 atoms Performance: 13.605 ns/day, 1.764 hours/ns, 157.466 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1959 | 6.1959 | 6.1959 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02387 | 0.02387 | 0.02387 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11485 | 0.11485 | 0.11485 | 0.0 | 1.81 Other | | 0.01594 | | | 0.25 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: 248751 ave 248751 max 248751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248751 Ave neighs/atom = 62.1878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.453648659316, Press = -0.0234823698868321 Setting up Verlet run ... Unit style : metal Current step : 160000 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 160000 292.75576 -13311.332 0 -13160.003 343.84316 68442.489 161000 292.27713 -13306.556 0 -13155.475 -773.38686 68600.543 Loop time of 6.50276 on 1 procs for 1000 steps with 4000 atoms Performance: 13.287 ns/day, 1.806 hours/ns, 153.781 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3351 | 6.3351 | 6.3351 | 0.0 | 97.42 Neigh | 0.0131 | 0.0131 | 0.0131 | 0.0 | 0.20 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11466 | 0.11466 | 0.11466 | 0.0 | 1.76 Other | | 0.01546 | | | 0.24 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: 248101 ave 248101 max 248101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248101 Ave neighs/atom = 62.0252 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.449983317076, Press = 0.0207045537455564 Setting up Verlet run ... Unit style : metal Current step : 161000 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 161000 292.27713 -13306.556 0 -13155.475 -773.38686 68600.543 162000 295.99862 -13313.868 0 -13160.863 -516.55839 68487.764 Loop time of 6.5723 on 1 procs for 1000 steps with 4000 atoms Performance: 13.146 ns/day, 1.826 hours/ns, 152.154 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4117 | 6.4117 | 6.4117 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02444 | 0.02444 | 0.02444 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11972 | 0.11972 | 0.11972 | 0.0 | 1.82 Other | | 0.01638 | | | 0.25 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: 246825 ave 246825 max 246825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246825 Ave neighs/atom = 61.7062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44883788711, Press = 0.19473416165358 Setting up Verlet run ... Unit style : metal Current step : 162000 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 162000 295.99862 -13313.868 0 -13160.863 -516.55839 68487.764 163000 299.12606 -13305.775 0 -13151.153 941.50144 68450.448 Loop time of 6.41005 on 1 procs for 1000 steps with 4000 atoms Performance: 13.479 ns/day, 1.781 hours/ns, 156.005 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2556 | 6.2556 | 6.2556 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11482 | 0.11482 | 0.11482 | 0.0 | 1.79 Other | | 0.01586 | | | 0.25 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: 247942 ave 247942 max 247942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247942 Ave neighs/atom = 61.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.449684364399, Press = 0.22949543913453 Setting up Verlet run ... Unit style : metal Current step : 163000 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 163000 299.12606 -13305.775 0 -13151.153 941.50144 68450.448 164000 293.61711 -13312.448 0 -13160.674 698.64438 68401.845 Loop time of 6.38076 on 1 procs for 1000 steps with 4000 atoms Performance: 13.541 ns/day, 1.772 hours/ns, 156.721 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2267 | 6.2267 | 6.2267 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023575 | 0.023575 | 0.023575 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11494 | 0.11494 | 0.11494 | 0.0 | 1.80 Other | | 0.01554 | | | 0.24 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: 248073 ave 248073 max 248073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248073 Ave neighs/atom = 62.0183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.453885029284, Press = -0.0704446673172757 Setting up Verlet run ... Unit style : metal Current step : 164000 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 164000 293.61711 -13312.448 0 -13160.674 698.64438 68401.845 165000 293.17036 -13309.445 0 -13157.902 -822.63996 68567.66 Loop time of 6.36984 on 1 procs for 1000 steps with 4000 atoms Performance: 13.564 ns/day, 1.769 hours/ns, 156.990 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2158 | 6.2158 | 6.2158 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023676 | 0.023676 | 0.023676 | 0.0 | 0.37 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.1148 | 0.1148 | 0.1148 | 0.0 | 1.80 Other | | 0.01551 | | | 0.24 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: 248843 ave 248843 max 248843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248843 Ave neighs/atom = 62.2107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.449020029844, Press = -0.193294555547494 Setting up Verlet run ... Unit style : metal Current step : 165000 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 165000 293.17036 -13309.445 0 -13157.902 -822.63996 68567.66 166000 293.29245 -13307.158 0 -13155.551 -998.06398 68607.845 Loop time of 6.37579 on 1 procs for 1000 steps with 4000 atoms Performance: 13.551 ns/day, 1.771 hours/ns, 156.843 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2207 | 6.2207 | 6.2207 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023909 | 0.023909 | 0.023909 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11541 | 0.11541 | 0.11541 | 0.0 | 1.81 Other | | 0.01573 | | | 0.25 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: 247352 ave 247352 max 247352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247352 Ave neighs/atom = 61.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.4505225847, Press = -0.0486348156438837 Setting up Verlet run ... Unit style : metal Current step : 166000 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 166000 293.29245 -13307.158 0 -13155.551 -998.06398 68607.845 167000 296.31189 -13310.268 0 -13157.101 -275.99027 68509.615 Loop time of 6.47678 on 1 procs for 1000 steps with 4000 atoms Performance: 13.340 ns/day, 1.799 hours/ns, 154.398 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3017 | 6.3017 | 6.3017 | 0.0 | 97.30 Neigh | 0.02116 | 0.02116 | 0.02116 | 0.0 | 0.33 Comm | 0.02408 | 0.02408 | 0.02408 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11438 | 0.11438 | 0.11438 | 0.0 | 1.77 Other | | 0.01547 | | | 0.24 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: 248245 ave 248245 max 248245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248245 Ave neighs/atom = 62.0613 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.452306637509, Press = 0.205665346391832 Setting up Verlet run ... Unit style : metal Current step : 167000 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 167000 296.31189 -13310.268 0 -13157.101 -275.99027 68509.615 168000 292.73117 -13307.534 0 -13156.218 503.40561 68464.976 Loop time of 6.42398 on 1 procs for 1000 steps with 4000 atoms Performance: 13.450 ns/day, 1.784 hours/ns, 155.667 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2674 | 6.2674 | 6.2674 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024187 | 0.024187 | 0.024187 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11655 | 0.11655 | 0.11655 | 0.0 | 1.81 Other | | 0.01581 | | | 0.25 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: 247401 ave 247401 max 247401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247401 Ave neighs/atom = 61.8503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.462395951954, Press = 0.185696161665175 Setting up Verlet run ... Unit style : metal Current step : 168000 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 168000 292.73117 -13307.534 0 -13156.218 503.40561 68464.976 169000 293.12718 -13309.681 0 -13158.16 1016.2696 68403.522 Loop time of 6.48512 on 1 procs for 1000 steps with 4000 atoms Performance: 13.323 ns/day, 1.801 hours/ns, 154.199 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3284 | 6.3284 | 6.3284 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1171 | 0.1171 | 0.1171 | 0.0 | 1.81 Other | | 0.01581 | | | 0.24 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: 248113 ave 248113 max 248113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248113 Ave neighs/atom = 62.0282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460900846672, Press = -0.0527280220500414 Setting up Verlet run ... Unit style : metal Current step : 169000 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 169000 293.12718 -13309.681 0 -13158.16 1016.2696 68403.522 170000 297.2175 -13308.327 0 -13154.692 -213.63204 68527.634 Loop time of 6.48772 on 1 procs for 1000 steps with 4000 atoms Performance: 13.317 ns/day, 1.802 hours/ns, 154.137 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3229 | 6.3229 | 6.3229 | 0.0 | 97.46 Neigh | 0.01046 | 0.01046 | 0.01046 | 0.0 | 0.16 Comm | 0.024224 | 0.024224 | 0.024224 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11468 | 0.11468 | 0.11468 | 0.0 | 1.77 Other | | 0.0154 | | | 0.24 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: 246826 ave 246826 max 246826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246826 Ave neighs/atom = 61.7065 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.459738339328, Press = 0.0476794961724867 Setting up Verlet run ... Unit style : metal Current step : 170000 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 170000 297.2175 -13308.327 0 -13154.692 -213.63204 68527.634 171000 288.77603 -13312.854 0 -13163.583 -370.91884 68494.87 Loop time of 6.42861 on 1 procs for 1000 steps with 4000 atoms Performance: 13.440 ns/day, 1.786 hours/ns, 155.555 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2731 | 6.2731 | 6.2731 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024011 | 0.024011 | 0.024011 | 0.0 | 0.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11567 | 0.11567 | 0.11567 | 0.0 | 1.80 Other | | 0.01583 | | | 0.25 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: 247761 ave 247761 max 247761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247761 Ave neighs/atom = 61.9402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452758473621, Press = 0.150696973106124 Setting up Verlet run ... Unit style : metal Current step : 171000 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 171000 288.77603 -13312.854 0 -13163.583 -370.91884 68494.87 172000 295.3047 -13309.473 0 -13156.826 640.14862 68439.174 Loop time of 6.38027 on 1 procs for 1000 steps with 4000 atoms Performance: 13.542 ns/day, 1.772 hours/ns, 156.733 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2269 | 6.2269 | 6.2269 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023677 | 0.023677 | 0.023677 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11417 | 0.11417 | 0.11417 | 0.0 | 1.79 Other | | 0.01547 | | | 0.24 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: 248425 ave 248425 max 248425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248425 Ave neighs/atom = 62.1063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445702780956, Press = -0.132520296115923 Setting up Verlet run ... Unit style : metal Current step : 172000 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 172000 295.3047 -13309.473 0 -13156.826 640.14862 68439.174 173000 291.76483 -13311.194 0 -13160.377 -484.86571 68523.733 Loop time of 6.41069 on 1 procs for 1000 steps with 4000 atoms Performance: 13.477 ns/day, 1.781 hours/ns, 155.989 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2553 | 6.2553 | 6.2553 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023839 | 0.023839 | 0.023839 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11589 | 0.11589 | 0.11589 | 0.0 | 1.81 Other | | 0.0156 | | | 0.24 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: 248539 ave 248539 max 248539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248539 Ave neighs/atom = 62.1347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44470044592, Press = 0.0784307403386062 Setting up Verlet run ... Unit style : metal Current step : 173000 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 173000 291.76483 -13311.194 0 -13160.377 -484.86571 68523.733 174000 298.89466 -13307.408 0 -13152.906 -61.496687 68526.017 Loop time of 6.41522 on 1 procs for 1000 steps with 4000 atoms Performance: 13.468 ns/day, 1.782 hours/ns, 155.879 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2589 | 6.2589 | 6.2589 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023944 | 0.023944 | 0.023944 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11654 | 0.11654 | 0.11654 | 0.0 | 1.82 Other | | 0.01586 | | | 0.25 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: 247805 ave 247805 max 247805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247805 Ave neighs/atom = 61.9513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44957859266, Press = 0.167848757731853 Setting up Verlet run ... Unit style : metal Current step : 174000 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 174000 298.89466 -13307.408 0 -13152.906 -61.496687 68526.017 175000 294.6018 -13311.643 0 -13159.36 -454.7359 68511.488 Loop time of 6.44722 on 1 procs for 1000 steps with 4000 atoms Performance: 13.401 ns/day, 1.791 hours/ns, 155.106 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2846 | 6.2846 | 6.2846 | 0.0 | 97.48 Neigh | 0.010585 | 0.010585 | 0.010585 | 0.0 | 0.16 Comm | 0.023666 | 0.023666 | 0.023666 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11308 | 0.11308 | 0.11308 | 0.0 | 1.75 Other | | 0.01526 | | | 0.24 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: 248343 ave 248343 max 248343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248343 Ave neighs/atom = 62.0857 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.451973084126, Press = -0.0144262998816455 Setting up Verlet run ... Unit style : metal Current step : 175000 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 175000 294.6018 -13311.643 0 -13159.36 -454.7359 68511.488 176000 292.71133 -13305.034 0 -13153.728 326.82714 68522.917 Loop time of 6.39169 on 1 procs for 1000 steps with 4000 atoms Performance: 13.518 ns/day, 1.775 hours/ns, 156.453 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2378 | 6.2378 | 6.2378 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023616 | 0.023616 | 0.023616 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11478 | 0.11478 | 0.11478 | 0.0 | 1.80 Other | | 0.01547 | | | 0.24 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: 247848 ave 247848 max 247848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247848 Ave neighs/atom = 61.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.457632743307, Press = -0.00505091182023316 Setting up Verlet run ... Unit style : metal Current step : 176000 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 176000 292.71133 -13305.034 0 -13153.728 326.82714 68522.917 177000 290.84531 -13312.317 0 -13161.976 -570.18035 68505.066 Loop time of 6.42421 on 1 procs for 1000 steps with 4000 atoms Performance: 13.449 ns/day, 1.785 hours/ns, 155.661 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2698 | 6.2698 | 6.2698 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02369 | 0.02369 | 0.02369 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11487 | 0.11487 | 0.11487 | 0.0 | 1.79 Other | | 0.01583 | | | 0.25 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: 248608 ave 248608 max 248608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248608 Ave neighs/atom = 62.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.457277516888, Press = -0.105367256919799 Setting up Verlet run ... Unit style : metal Current step : 177000 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 177000 290.84531 -13312.317 0 -13161.976 -570.18035 68505.066 178000 290.01489 -13310.372 0 -13160.46 -1226.753 68596.283 Loop time of 6.39522 on 1 procs for 1000 steps with 4000 atoms Performance: 13.510 ns/day, 1.776 hours/ns, 156.367 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2414 | 6.2414 | 6.2414 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02338 | 0.02338 | 0.02338 | 0.0 | 0.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11497 | 0.11497 | 0.11497 | 0.0 | 1.80 Other | | 0.01549 | | | 0.24 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: 247502 ave 247502 max 247502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247502 Ave neighs/atom = 61.8755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445760793664, Press = 0.263455896145938 Setting up Verlet run ... Unit style : metal Current step : 178000 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 178000 290.01489 -13310.372 0 -13160.46 -1226.753 68596.283 179000 295.19304 -13307.403 0 -13154.815 986.78412 68432.559 Loop time of 6.40648 on 1 procs for 1000 steps with 4000 atoms Performance: 13.486 ns/day, 1.780 hours/ns, 156.092 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2515 | 6.2515 | 6.2515 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023876 | 0.023876 | 0.023876 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11552 | 0.11552 | 0.11552 | 0.0 | 1.80 Other | | 0.01553 | | | 0.24 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: 247089 ave 247089 max 247089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247089 Ave neighs/atom = 61.7722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.435247989191, Press = 0.0550845843058327 Setting up Verlet run ... Unit style : metal Current step : 179000 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 179000 295.19304 -13307.403 0 -13154.815 986.78412 68432.559 180000 293.6845 -13312.917 0 -13161.108 79.656282 68449.972 Loop time of 6.53551 on 1 procs for 1000 steps with 4000 atoms Performance: 13.220 ns/day, 1.815 hours/ns, 153.010 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3449 | 6.3449 | 6.3449 | 0.0 | 97.08 Neigh | 0.035686 | 0.035686 | 0.035686 | 0.0 | 0.55 Comm | 0.024055 | 0.024055 | 0.024055 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11535 | 0.11535 | 0.11535 | 0.0 | 1.76 Other | | 0.01552 | | | 0.24 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: 248029 ave 248029 max 248029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248029 Ave neighs/atom = 62.0072 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.433708159675, Press = 0.073191306396312 Setting up Verlet run ... Unit style : metal Current step : 180000 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 180000 293.6845 -13312.917 0 -13161.108 79.656282 68449.972 181000 298.09242 -13306.684 0 -13152.597 122.67 68527.707 Loop time of 6.43953 on 1 procs for 1000 steps with 4000 atoms Performance: 13.417 ns/day, 1.789 hours/ns, 155.291 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2838 | 6.2838 | 6.2838 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024209 | 0.024209 | 0.024209 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11583 | 0.11583 | 0.11583 | 0.0 | 1.80 Other | | 0.01563 | | | 0.24 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: 248560 ave 248560 max 248560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248560 Ave neighs/atom = 62.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.435942294337, Press = 0.00114790945291968 Setting up Verlet run ... Unit style : metal Current step : 181000 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 181000 298.09242 -13306.684 0 -13152.597 122.67 68527.707 182000 287.74156 -13309.097 0 -13160.36 -1519.37 68626.705 Loop time of 6.46786 on 1 procs for 1000 steps with 4000 atoms Performance: 13.358 ns/day, 1.797 hours/ns, 154.611 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.311 | 6.311 | 6.311 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02435 | 0.02435 | 0.02435 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11651 | 0.11651 | 0.11651 | 0.0 | 1.80 Other | | 0.01595 | | | 0.25 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: 247852 ave 247852 max 247852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247852 Ave neighs/atom = 61.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.444300875501, Press = -0.158602893557067 Setting up Verlet run ... Unit style : metal Current step : 182000 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 182000 287.74156 -13309.097 0 -13160.36 -1519.37 68626.705 183000 293.07025 -13307.306 0 -13155.815 126.18595 68506.073 Loop time of 6.37649 on 1 procs for 1000 steps with 4000 atoms Performance: 13.550 ns/day, 1.771 hours/ns, 156.826 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2225 | 6.2225 | 6.2225 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11477 | 0.11477 | 0.11477 | 0.0 | 1.80 Other | | 0.01565 | | | 0.25 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: 246310 ave 246310 max 246310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246310 Ave neighs/atom = 61.5775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.447950050346, Press = 0.169511035607139 Setting up Verlet run ... Unit style : metal Current step : 183000 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 183000 293.07025 -13307.306 0 -13155.815 126.18595 68506.073 184000 291.04953 -13311.705 0 -13161.259 374.89547 68431.959 Loop time of 6.44873 on 1 procs for 1000 steps with 4000 atoms Performance: 13.398 ns/day, 1.791 hours/ns, 155.069 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.291 | 6.291 | 6.291 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023913 | 0.023913 | 0.023913 | 0.0 | 0.37 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.1179 | 0.1179 | 0.1179 | 0.0 | 1.83 Other | | 0.01588 | | | 0.25 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: 248098 ave 248098 max 248098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248098 Ave neighs/atom = 62.0245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.447043540252, Press = 0.0326081653670394 Setting up Verlet run ... Unit style : metal Current step : 184000 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 184000 291.04953 -13311.705 0 -13161.259 374.89547 68431.959 185000 294.79787 -13310.068 0 -13157.684 351.68693 68455.899 Loop time of 6.38572 on 1 procs for 1000 steps with 4000 atoms Performance: 13.530 ns/day, 1.774 hours/ns, 156.599 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2305 | 6.2305 | 6.2305 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023565 | 0.023565 | 0.023565 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11586 | 0.11586 | 0.11586 | 0.0 | 1.81 Other | | 0.01577 | | | 0.25 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: 248299 ave 248299 max 248299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248299 Ave neighs/atom = 62.0748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445318262519, Press = 0.154873169693716 Setting up Verlet run ... Unit style : metal Current step : 185000 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 185000 294.79787 -13310.068 0 -13157.684 351.68693 68455.899 186000 296.03309 -13311.432 0 -13158.409 202.42934 68456.908 Loop time of 6.44348 on 1 procs for 1000 steps with 4000 atoms Performance: 13.409 ns/day, 1.790 hours/ns, 155.196 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.279 | 6.279 | 6.279 | 0.0 | 97.45 Neigh | 0.011272 | 0.011272 | 0.011272 | 0.0 | 0.17 Comm | 0.023788 | 0.023788 | 0.023788 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11383 | 0.11383 | 0.11383 | 0.0 | 1.77 Other | | 0.01558 | | | 0.24 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: 247868 ave 247868 max 247868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247868 Ave neighs/atom = 61.967 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.447302305401, Press = -0.177893665925669 Setting up Verlet run ... Unit style : metal Current step : 186000 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 186000 296.03309 -13311.432 0 -13158.409 202.42934 68456.908 187000 294.21282 -13306.506 0 -13154.424 -376.62748 68568.229 Loop time of 6.48506 on 1 procs for 1000 steps with 4000 atoms Performance: 13.323 ns/day, 1.801 hours/ns, 154.201 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3176 | 6.3176 | 6.3176 | 0.0 | 97.42 Neigh | 0.013105 | 0.013105 | 0.013105 | 0.0 | 0.20 Comm | 0.023964 | 0.023964 | 0.023964 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11494 | 0.11494 | 0.11494 | 0.0 | 1.77 Other | | 0.01547 | | | 0.24 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: 246740 ave 246740 max 246740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246740 Ave neighs/atom = 61.685 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.445737646518, Press = -0.237302575063957 Setting up Verlet run ... Unit style : metal Current step : 187000 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 187000 294.21282 -13306.506 0 -13154.424 -376.62748 68568.229 188000 290.37727 -13310.346 0 -13160.246 -795.5909 68564.425 Loop time of 6.42514 on 1 procs for 1000 steps with 4000 atoms Performance: 13.447 ns/day, 1.785 hours/ns, 155.639 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2571 | 6.2571 | 6.2571 | 0.0 | 97.38 Neigh | 0.012214 | 0.012214 | 0.012214 | 0.0 | 0.19 Comm | 0.024107 | 0.024107 | 0.024107 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11621 | 0.11621 | 0.11621 | 0.0 | 1.81 Other | | 0.0155 | | | 0.24 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: 246977 ave 246977 max 246977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246977 Ave neighs/atom = 61.7443 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.449673706645, Press = 0.0378930530527146 Setting up Verlet run ... Unit style : metal Current step : 188000 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 188000 290.37727 -13310.346 0 -13160.246 -795.5909 68564.425 189000 296.72395 -13305.382 0 -13152.002 446.15744 68508.189 Loop time of 6.39434 on 1 procs for 1000 steps with 4000 atoms Performance: 13.512 ns/day, 1.776 hours/ns, 156.388 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2396 | 6.2396 | 6.2396 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024049 | 0.024049 | 0.024049 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11502 | 0.11502 | 0.11502 | 0.0 | 1.80 Other | | 0.0157 | | | 0.25 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: 247355 ave 247355 max 247355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247355 Ave neighs/atom = 61.8387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450943917576, Press = 0.190075884851811 Setting up Verlet run ... Unit style : metal Current step : 189000 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 189000 296.72395 -13305.382 0 -13152.002 446.15744 68508.189 190000 293.94241 -13310.457 0 -13158.515 484.01873 68441.887 Loop time of 6.38555 on 1 procs for 1000 steps with 4000 atoms Performance: 13.531 ns/day, 1.774 hours/ns, 156.604 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2315 | 6.2315 | 6.2315 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023683 | 0.023683 | 0.023683 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11474 | 0.11474 | 0.11474 | 0.0 | 1.80 Other | | 0.01562 | | | 0.24 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: 248018 ave 248018 max 248018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248018 Ave neighs/atom = 62.0045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.457432171989, Press = -0.00494913094833746 Setting up Verlet run ... Unit style : metal Current step : 190000 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 190000 293.94241 -13310.457 0 -13158.515 484.01873 68441.887 191000 297.21922 -13307.906 0 -13154.27 -212.6397 68538.408 Loop time of 6.43464 on 1 procs for 1000 steps with 4000 atoms Performance: 13.427 ns/day, 1.787 hours/ns, 155.409 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2798 | 6.2798 | 6.2798 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024061 | 0.024061 | 0.024061 | 0.0 | 0.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1152 | 0.1152 | 0.1152 | 0.0 | 1.79 Other | | 0.01559 | | | 0.24 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: 248964 ave 248964 max 248964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248964 Ave neighs/atom = 62.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.461612235505, Press = -0.0864346921561638 Setting up Verlet run ... Unit style : metal Current step : 191000 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 191000 297.21922 -13307.906 0 -13154.27 -212.6397 68538.408 192000 290.10025 -13309.153 0 -13159.196 -569.19524 68552.317 Loop time of 6.36845 on 1 procs for 1000 steps with 4000 atoms Performance: 13.567 ns/day, 1.769 hours/ns, 157.024 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2133 | 6.2133 | 6.2133 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023907 | 0.023907 | 0.023907 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11541 | 0.11541 | 0.11541 | 0.0 | 1.81 Other | | 0.01584 | | | 0.25 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: 247288 ave 247288 max 247288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247288 Ave neighs/atom = 61.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458046404332, Press = 0.00185002590208579 Setting up Verlet run ... Unit style : metal Current step : 192000 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 192000 290.10025 -13309.153 0 -13159.196 -569.19524 68552.317 193000 297.55085 -13308.062 0 -13154.255 265.46505 68498.928 Loop time of 6.363 on 1 procs for 1000 steps with 4000 atoms Performance: 13.578 ns/day, 1.768 hours/ns, 157.158 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2001 | 6.2001 | 6.2001 | 0.0 | 97.44 Neigh | 0.011554 | 0.011554 | 0.011554 | 0.0 | 0.18 Comm | 0.023423 | 0.023423 | 0.023423 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11261 | 0.11261 | 0.11261 | 0.0 | 1.77 Other | | 0.01533 | | | 0.24 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: 248982 ave 248982 max 248982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248982 Ave neighs/atom = 62.2455 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.467018637795, Press = 0.123030677438218 Setting up Verlet run ... Unit style : metal Current step : 193000 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 193000 297.55085 -13308.062 0 -13154.255 265.46505 68498.928 194000 291.89246 -13310.154 0 -13159.272 -114.87166 68496.692 Loop time of 6.37952 on 1 procs for 1000 steps with 4000 atoms Performance: 13.543 ns/day, 1.772 hours/ns, 156.752 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.225 | 6.225 | 6.225 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 0.38 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.1149 | 0.1149 | 0.1149 | 0.0 | 1.80 Other | | 0.01564 | | | 0.25 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: 247386 ave 247386 max 247386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247386 Ave neighs/atom = 61.8465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.463862022917, Press = -0.055902022069896 Setting up Verlet run ... Unit style : metal Current step : 194000 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 194000 291.89246 -13310.154 0 -13159.272 -114.87166 68496.692 195000 298.80741 -13314.155 0 -13159.698 -835.13019 68514.832 Loop time of 6.51436 on 1 procs for 1000 steps with 4000 atoms Performance: 13.263 ns/day, 1.810 hours/ns, 153.507 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3564 | 6.3564 | 6.3564 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024575 | 0.024575 | 0.024575 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1176 | 0.1176 | 0.1176 | 0.0 | 1.81 Other | | 0.01576 | | | 0.24 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: 248094 ave 248094 max 248094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248094 Ave neighs/atom = 62.0235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460282352375, Press = -0.0727340770217035 Setting up Verlet run ... Unit style : metal Current step : 195000 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 195000 298.80741 -13314.155 0 -13159.698 -835.13019 68514.832 196000 298.5394 -13308.673 0 -13154.355 -377.91106 68539.796 Loop time of 6.45643 on 1 procs for 1000 steps with 4000 atoms Performance: 13.382 ns/day, 1.793 hours/ns, 154.884 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2995 | 6.2995 | 6.2995 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024255 | 0.024255 | 0.024255 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11695 | 0.11695 | 0.11695 | 0.0 | 1.81 Other | | 0.01572 | | | 0.24 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: 246988 ave 246988 max 246988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246988 Ave neighs/atom = 61.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.462800018891, Press = 0.0715976979223124 Setting up Verlet run ... Unit style : metal Current step : 196000 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 196000 298.5394 -13308.673 0 -13154.355 -377.91106 68539.796 197000 290.6162 -13314.135 0 -13163.912 -194.55055 68451.938 Loop time of 6.43728 on 1 procs for 1000 steps with 4000 atoms Performance: 13.422 ns/day, 1.788 hours/ns, 155.345 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2805 | 6.2805 | 6.2805 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024113 | 0.024113 | 0.024113 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.117 | 0.117 | 0.117 | 0.0 | 1.82 Other | | 0.01569 | | | 0.24 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: 247256 ave 247256 max 247256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247256 Ave neighs/atom = 61.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452323319219, Press = -0.095163232263183 Setting up Verlet run ... Unit style : metal Current step : 197000 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 197000 290.6162 -13314.135 0 -13163.912 -194.55055 68451.938 198000 288.93659 -13306.142 0 -13156.788 459.26447 68496.215 Loop time of 6.38047 on 1 procs for 1000 steps with 4000 atoms Performance: 13.541 ns/day, 1.772 hours/ns, 156.728 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2262 | 6.2262 | 6.2262 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024056 | 0.024056 | 0.024056 | 0.0 | 0.38 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.11483 | 0.11483 | 0.11483 | 0.0 | 1.80 Other | | 0.01534 | | | 0.24 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: 248275 ave 248275 max 248275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248275 Ave neighs/atom = 62.0688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442092847072, Press = 0.0495393993713832 Setting up Verlet run ... Unit style : metal Current step : 198000 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 198000 288.93659 -13306.142 0 -13156.788 459.26447 68496.215 199000 290.15848 -13310.132 0 -13160.145 -329.48568 68511.66 Loop time of 6.39853 on 1 procs for 1000 steps with 4000 atoms Performance: 13.503 ns/day, 1.777 hours/ns, 156.286 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2347 | 6.2347 | 6.2347 | 0.0 | 97.44 Neigh | 0.01036 | 0.01036 | 0.01036 | 0.0 | 0.16 Comm | 0.023668 | 0.023668 | 0.023668 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1145 | 0.1145 | 0.1145 | 0.0 | 1.79 Other | | 0.01525 | | | 0.24 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: 248503 ave 248503 max 248503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248503 Ave neighs/atom = 62.1257 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.441649836268, Press = -0.141695214505178 Setting up Verlet run ... Unit style : metal Current step : 199000 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 199000 290.15848 -13310.132 0 -13160.145 -329.48568 68511.66 200000 296.99285 -13306.755 0 -13153.236 -1499.8009 68657.33 Loop time of 6.52257 on 1 procs for 1000 steps with 4000 atoms Performance: 13.246 ns/day, 1.812 hours/ns, 153.314 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3559 | 6.3559 | 6.3559 | 0.0 | 97.44 Neigh | 0.011954 | 0.011954 | 0.011954 | 0.0 | 0.18 Comm | 0.024225 | 0.024225 | 0.024225 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11506 | 0.11506 | 0.11506 | 0.0 | 1.76 Other | | 0.01541 | | | 0.24 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: 248451 ave 248451 max 248451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248451 Ave neighs/atom = 62.1127 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.443755479246, Press = -0.027365846495032 Setting up Verlet run ... Unit style : metal Current step : 200000 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 200000 296.99285 -13306.755 0 -13153.236 -1499.8009 68657.33 201000 290.32533 -13311.306 0 -13161.233 -141.82518 68480.288 Loop time of 6.57488 on 1 procs for 1000 steps with 4000 atoms Performance: 13.141 ns/day, 1.826 hours/ns, 152.094 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4062 | 6.4062 | 6.4062 | 0.0 | 97.43 Neigh | 0.011397 | 0.011397 | 0.011397 | 0.0 | 0.17 Comm | 0.024489 | 0.024489 | 0.024489 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11703 | 0.11703 | 0.11703 | 0.0 | 1.78 Other | | 0.01574 | | | 0.24 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: 249479 ave 249479 max 249479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249479 Ave neighs/atom = 62.3698 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.445475642332, Press = 0.164793950249757 Setting up Verlet run ... Unit style : metal Current step : 201000 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 201000 290.32533 -13311.306 0 -13161.233 -141.82518 68480.288 202000 298.52867 -13310.827 0 -13156.514 -243.7074 68500.46 Loop time of 6.52741 on 1 procs for 1000 steps with 4000 atoms Performance: 13.237 ns/day, 1.813 hours/ns, 153.200 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3477 | 6.3477 | 6.3477 | 0.0 | 97.25 Neigh | 0.023718 | 0.023718 | 0.023718 | 0.0 | 0.36 Comm | 0.024234 | 0.024234 | 0.024234 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11627 | 0.11627 | 0.11627 | 0.0 | 1.78 Other | | 0.01547 | | | 0.24 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: 247941 ave 247941 max 247941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247941 Ave neighs/atom = 61.9853 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.434774170861, Press = -0.0509268151829607 Setting up Verlet run ... Unit style : metal Current step : 202000 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 202000 298.52867 -13310.827 0 -13156.514 -243.7074 68500.46 203000 295.10955 -13310.227 0 -13157.682 -266.04982 68514.659 Loop time of 6.37155 on 1 procs for 1000 steps with 4000 atoms Performance: 13.560 ns/day, 1.770 hours/ns, 156.948 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.218 | 6.218 | 6.218 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023674 | 0.023674 | 0.023674 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11452 | 0.11452 | 0.11452 | 0.0 | 1.80 Other | | 0.01536 | | | 0.24 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: 247633 ave 247633 max 247633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247633 Ave neighs/atom = 61.9083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428713032052, Press = 0.0301666176865486 Setting up Verlet run ... Unit style : metal Current step : 203000 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 203000 295.10955 -13310.227 0 -13157.682 -266.04982 68514.659 204000 288.48356 -13307.997 0 -13158.877 -1470.1371 68648.958 Loop time of 6.50088 on 1 procs for 1000 steps with 4000 atoms Performance: 13.291 ns/day, 1.806 hours/ns, 153.825 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3337 | 6.3337 | 6.3337 | 0.0 | 97.43 Neigh | 0.011098 | 0.011098 | 0.011098 | 0.0 | 0.17 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11575 | 0.11575 | 0.11575 | 0.0 | 1.78 Other | | 0.01555 | | | 0.24 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: 248208 ave 248208 max 248208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248208 Ave neighs/atom = 62.052 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.428029233549, Press = -0.0160295431451935 Setting up Verlet run ... Unit style : metal Current step : 204000 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 204000 288.48356 -13307.997 0 -13158.877 -1470.1371 68648.958 205000 300.06585 -13310.135 0 -13155.027 155.76883 68475.5 Loop time of 6.33019 on 1 procs for 1000 steps with 4000 atoms Performance: 13.649 ns/day, 1.758 hours/ns, 157.973 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1771 | 6.1771 | 6.1771 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023495 | 0.023495 | 0.023495 | 0.0 | 0.37 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.1141 | 0.1141 | 0.1141 | 0.0 | 1.80 Other | | 0.01541 | | | 0.24 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: 246539 ave 246539 max 246539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246539 Ave neighs/atom = 61.6347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428159619201, Press = 0.0804733156739639 Setting up Verlet run ... Unit style : metal Current step : 205000 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 205000 300.06585 -13310.135 0 -13155.027 155.76883 68475.5 206000 290.9511 -13311.86 0 -13161.464 -1175.2254 68571.633 Loop time of 6.41994 on 1 procs for 1000 steps with 4000 atoms Performance: 13.458 ns/day, 1.783 hours/ns, 155.765 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2648 | 6.2648 | 6.2648 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023974 | 0.023974 | 0.023974 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11538 | 0.11538 | 0.11538 | 0.0 | 1.80 Other | | 0.01571 | | | 0.24 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: 248154 ave 248154 max 248154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248154 Ave neighs/atom = 62.0385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419275713621, Press = 0.0996344590770424 Setting up Verlet run ... Unit style : metal Current step : 206000 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 206000 290.9511 -13311.86 0 -13161.464 -1175.2254 68571.633 207000 292.43258 -13309.635 0 -13158.473 43.39753 68485.704 Loop time of 6.39784 on 1 procs for 1000 steps with 4000 atoms Performance: 13.505 ns/day, 1.777 hours/ns, 156.303 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2416 | 6.2416 | 6.2416 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02376 | 0.02376 | 0.02376 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.11661 | 0.11661 | 0.11661 | 0.0 | 1.82 Other | | 0.01587 | | | 0.25 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: 247007 ave 247007 max 247007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247007 Ave neighs/atom = 61.7518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.423449485269, Press = 0.06320205742974 Setting up Verlet run ... Unit style : metal Current step : 207000 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 207000 292.43258 -13309.635 0 -13158.473 43.39753 68485.704 208000 292.50425 -13311.126 0 -13159.928 362.80447 68434.881 Loop time of 6.41279 on 1 procs for 1000 steps with 4000 atoms Performance: 13.473 ns/day, 1.781 hours/ns, 155.938 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2578 | 6.2578 | 6.2578 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11519 | 0.11519 | 0.11519 | 0.0 | 1.80 Other | | 0.01595 | | | 0.25 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: 247937 ave 247937 max 247937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247937 Ave neighs/atom = 61.9843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425345497085, Press = -0.112195702569233 Setting up Verlet run ... Unit style : metal Current step : 208000 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 208000 292.50425 -13311.126 0 -13159.928 362.80447 68434.881 209000 295.85911 -13305.49 0 -13152.557 -1602.6745 68702.138 Loop time of 6.35368 on 1 procs for 1000 steps with 4000 atoms Performance: 13.598 ns/day, 1.765 hours/ns, 157.389 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1995 | 6.1995 | 6.1995 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11484 | 0.11484 | 0.11484 | 0.0 | 1.81 Other | | 0.01572 | | | 0.25 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: 248330 ave 248330 max 248330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248330 Ave neighs/atom = 62.0825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430599999797, Press = -0.0895837795719134 Setting up Verlet run ... Unit style : metal Current step : 209000 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 209000 295.85911 -13305.49 0 -13152.557 -1602.6745 68702.138 210000 291.35505 -13309.557 0 -13158.953 82.714838 68487.773 Loop time of 6.46294 on 1 procs for 1000 steps with 4000 atoms Performance: 13.369 ns/day, 1.795 hours/ns, 154.728 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2955 | 6.2955 | 6.2955 | 0.0 | 97.41 Neigh | 0.012754 | 0.012754 | 0.012754 | 0.0 | 0.20 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 0.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11481 | 0.11481 | 0.11481 | 0.0 | 1.78 Other | | 0.01557 | | | 0.24 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: 248761 ave 248761 max 248761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248761 Ave neighs/atom = 62.1902 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.430113466298, Press = 0.180717640773492 Setting up Verlet run ... Unit style : metal Current step : 210000 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 210000 291.35505 -13309.557 0 -13158.953 82.714838 68487.773 211000 294.77345 -13307.485 0 -13155.113 737.29096 68452.63 Loop time of 6.3843 on 1 procs for 1000 steps with 4000 atoms Performance: 13.533 ns/day, 1.773 hours/ns, 156.634 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2295 | 6.2295 | 6.2295 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023953 | 0.023953 | 0.023953 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11537 | 0.11537 | 0.11537 | 0.0 | 1.81 Other | | 0.01543 | | | 0.24 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: 247923 ave 247923 max 247923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247923 Ave neighs/atom = 61.9808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434799808531, Press = 0.0205828178112645 Setting up Verlet run ... Unit style : metal Current step : 211000 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 211000 294.77345 -13307.485 0 -13155.113 737.29096 68452.63 212000 300.46859 -13310.718 0 -13155.403 366.13213 68457.928 Loop time of 6.43754 on 1 procs for 1000 steps with 4000 atoms Performance: 13.421 ns/day, 1.788 hours/ns, 155.339 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2808 | 6.2808 | 6.2808 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024094 | 0.024094 | 0.024094 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11679 | 0.11679 | 0.11679 | 0.0 | 1.81 Other | | 0.01579 | | | 0.25 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: 248365 ave 248365 max 248365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248365 Ave neighs/atom = 62.0913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432271081286, Press = -0.263141697200003 Setting up Verlet run ... Unit style : metal Current step : 212000 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 212000 300.46859 -13310.718 0 -13155.403 366.13213 68457.928 213000 287.57313 -13308.498 0 -13159.848 -938.10841 68592.362 Loop time of 6.31853 on 1 procs for 1000 steps with 4000 atoms Performance: 13.674 ns/day, 1.755 hours/ns, 158.265 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1668 | 6.1668 | 6.1668 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02365 | 0.02365 | 0.02365 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11289 | 0.11289 | 0.11289 | 0.0 | 1.79 Other | | 0.01522 | | | 0.24 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: 248354 ave 248354 max 248354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248354 Ave neighs/atom = 62.0885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43860854112, Press = -0.0547131239060957 Setting up Verlet run ... Unit style : metal Current step : 213000 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 213000 287.57313 -13308.498 0 -13159.848 -938.10841 68592.362 214000 296.62397 -13308.552 0 -13155.224 -187.84677 68518.193 Loop time of 6.42646 on 1 procs for 1000 steps with 4000 atoms Performance: 13.444 ns/day, 1.785 hours/ns, 155.607 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2457 | 6.2457 | 6.2457 | 0.0 | 97.19 Neigh | 0.02722 | 0.02722 | 0.02722 | 0.0 | 0.42 Comm | 0.024068 | 0.024068 | 0.024068 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11441 | 0.11441 | 0.11441 | 0.0 | 1.78 Other | | 0.01507 | | | 0.23 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: 248515 ave 248515 max 248515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248515 Ave neighs/atom = 62.1287 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.439165454616, Press = 0.134677524171086 Setting up Verlet run ... Unit style : metal Current step : 214000 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 214000 296.62397 -13308.552 0 -13155.224 -187.84677 68518.193 215000 297.66249 -13309.569 0 -13155.704 -652.09377 68557.875 Loop time of 6.4364 on 1 procs for 1000 steps with 4000 atoms Performance: 13.424 ns/day, 1.788 hours/ns, 155.366 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2812 | 6.2812 | 6.2812 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 0.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11581 | 0.11581 | 0.11581 | 0.0 | 1.80 Other | | 0.01568 | | | 0.24 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: 247726 ave 247726 max 247726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247726 Ave neighs/atom = 61.9315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434337063424, Press = 0.0329354365855822 Setting up Verlet run ... Unit style : metal Current step : 215000 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 215000 297.66249 -13309.569 0 -13155.704 -652.09377 68557.875 216000 292.07188 -13314.107 0 -13163.132 565.73732 68393.009 Loop time of 6.39736 on 1 procs for 1000 steps with 4000 atoms Performance: 13.506 ns/day, 1.777 hours/ns, 156.315 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2429 | 6.2429 | 6.2429 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023904 | 0.023904 | 0.023904 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11492 | 0.11492 | 0.11492 | 0.0 | 1.80 Other | | 0.01559 | | | 0.24 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: 247456 ave 247456 max 247456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247456 Ave neighs/atom = 61.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428701816598, Press = 0.200758155164827 Setting up Verlet run ... Unit style : metal Current step : 216000 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 216000 292.07188 -13314.107 0 -13163.132 565.73732 68393.009 217000 293.5536 -13307.855 0 -13156.114 796.88674 68447.483 Loop time of 6.38558 on 1 procs for 1000 steps with 4000 atoms Performance: 13.530 ns/day, 1.774 hours/ns, 156.603 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.231 | 6.231 | 6.231 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023891 | 0.023891 | 0.023891 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11516 | 0.11516 | 0.11516 | 0.0 | 1.80 Other | | 0.01552 | | | 0.24 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: 248626 ave 248626 max 248626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248626 Ave neighs/atom = 62.1565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418007894406, Press = 0.118254630476889 Setting up Verlet run ... Unit style : metal Current step : 217000 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 217000 293.5536 -13307.855 0 -13156.114 796.88674 68447.483 218000 292.02545 -13310.759 0 -13159.807 -345.22441 68507.18 Loop time of 6.42036 on 1 procs for 1000 steps with 4000 atoms Performance: 13.457 ns/day, 1.783 hours/ns, 155.754 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2661 | 6.2661 | 6.2661 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023462 | 0.023462 | 0.023462 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11506 | 0.11506 | 0.11506 | 0.0 | 1.79 Other | | 0.01573 | | | 0.24 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: 248698 ave 248698 max 248698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248698 Ave neighs/atom = 62.1745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41382444905, Press = -0.00573917898061605 Setting up Verlet run ... Unit style : metal Current step : 218000 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 218000 292.02545 -13310.759 0 -13159.807 -345.22441 68507.18 219000 292.19484 -13308.434 0 -13157.395 -453.26125 68547.366 Loop time of 6.39812 on 1 procs for 1000 steps with 4000 atoms Performance: 13.504 ns/day, 1.777 hours/ns, 156.296 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2338 | 6.2338 | 6.2338 | 0.0 | 97.43 Neigh | 0.010357 | 0.010357 | 0.010357 | 0.0 | 0.16 Comm | 0.023673 | 0.023673 | 0.023673 | 0.0 | 0.37 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11484 | 0.11484 | 0.11484 | 0.0 | 1.79 Other | | 0.01546 | | | 0.24 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: 248296 ave 248296 max 248296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248296 Ave neighs/atom = 62.074 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.407384525958, Press = 0.10347471079836 Setting up Verlet run ... Unit style : metal Current step : 219000 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 219000 292.19484 -13308.434 0 -13157.395 -453.26125 68547.366 220000 295.61934 -13309.381 0 -13156.572 668.60062 68436.777 Loop time of 6.43135 on 1 procs for 1000 steps with 4000 atoms Performance: 13.434 ns/day, 1.786 hours/ns, 155.488 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2751 | 6.2751 | 6.2751 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023888 | 0.023888 | 0.023888 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11602 | 0.11602 | 0.11602 | 0.0 | 1.80 Other | | 0.01632 | | | 0.25 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: 247668 ave 247668 max 247668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247668 Ave neighs/atom = 61.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412543862893, Press = 0.0774999423270038 Setting up Verlet run ... Unit style : metal Current step : 220000 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 220000 295.61934 -13309.381 0 -13156.572 668.60062 68436.777 221000 294.22037 -13311.942 0 -13159.856 575.63814 68413.936 Loop time of 6.3198 on 1 procs for 1000 steps with 4000 atoms Performance: 13.671 ns/day, 1.756 hours/ns, 158.233 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1667 | 6.1667 | 6.1667 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023406 | 0.023406 | 0.023406 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11432 | 0.11432 | 0.11432 | 0.0 | 1.81 Other | | 0.0154 | | | 0.24 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: 248120 ave 248120 max 248120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248120 Ave neighs/atom = 62.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41242141537, Press = 0.0325862610945961 Setting up Verlet run ... Unit style : metal Current step : 221000 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 221000 294.22037 -13311.942 0 -13159.856 575.63814 68413.936 222000 290.28143 -13307.716 0 -13157.666 1210.8428 68408.379 Loop time of 6.3794 on 1 procs for 1000 steps with 4000 atoms Performance: 13.544 ns/day, 1.772 hours/ns, 156.755 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.226 | 6.226 | 6.226 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023169 | 0.023169 | 0.023169 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11474 | 0.11474 | 0.11474 | 0.0 | 1.80 Other | | 0.01548 | | | 0.24 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: 248622 ave 248622 max 248622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248622 Ave neighs/atom = 62.1555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418676901782, Press = 0.0498676244494104 Setting up Verlet run ... Unit style : metal Current step : 222000 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 222000 290.28143 -13307.716 0 -13157.666 1210.8428 68408.379 223000 291.46025 -13307.229 0 -13156.57 -185.238 68544.651 Loop time of 6.38637 on 1 procs for 1000 steps with 4000 atoms Performance: 13.529 ns/day, 1.774 hours/ns, 156.583 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2333 | 6.2333 | 6.2333 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11445 | 0.11445 | 0.11445 | 0.0 | 1.79 Other | | 0.01548 | | | 0.24 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: 249038 ave 249038 max 249038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249038 Ave neighs/atom = 62.2595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418328320458, Press = -0.0889930848853501 Setting up Verlet run ... Unit style : metal Current step : 223000 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 223000 291.46025 -13307.229 0 -13156.57 -185.238 68544.651 224000 294.81655 -13307.451 0 -13155.057 -588.92515 68573.29 Loop time of 6.39166 on 1 procs for 1000 steps with 4000 atoms Performance: 13.518 ns/day, 1.775 hours/ns, 156.454 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2377 | 6.2377 | 6.2377 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023488 | 0.023488 | 0.023488 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11497 | 0.11497 | 0.11497 | 0.0 | 1.80 Other | | 0.01553 | | | 0.24 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: 247769 ave 247769 max 247769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247769 Ave neighs/atom = 61.9423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418809661535, Press = 0.0736052925849061 Setting up Verlet run ... Unit style : metal Current step : 224000 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 224000 294.81655 -13307.451 0 -13155.057 -588.92515 68573.29 225000 293.26287 -13312.598 0 -13161.007 -192.42438 68472.141 Loop time of 6.24778 on 1 procs for 1000 steps with 4000 atoms Performance: 13.829 ns/day, 1.735 hours/ns, 160.057 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.097 | 6.097 | 6.097 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11245 | 0.11245 | 0.11245 | 0.0 | 1.80 Other | | 0.01542 | | | 0.25 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: 247380 ave 247380 max 247380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247380 Ave neighs/atom = 61.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42046519389, Press = 0.0773916058906169 Setting up Verlet run ... Unit style : metal Current step : 225000 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 225000 293.26287 -13312.598 0 -13161.007 -192.42438 68472.141 226000 297.63648 -13311.16 0 -13157.308 -1227.4367 68591.52 Loop time of 6.38946 on 1 procs for 1000 steps with 4000 atoms Performance: 13.522 ns/day, 1.775 hours/ns, 156.508 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2244 | 6.2244 | 6.2244 | 0.0 | 97.42 Neigh | 0.010459 | 0.010459 | 0.010459 | 0.0 | 0.16 Comm | 0.023516 | 0.023516 | 0.023516 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11557 | 0.11557 | 0.11557 | 0.0 | 1.81 Other | | 0.01546 | | | 0.24 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: 248576 ave 248576 max 248576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248576 Ave neighs/atom = 62.144 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.410123071475, Press = -0.0555997900477128 Setting up Verlet run ... Unit style : metal Current step : 226000 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 226000 297.63648 -13311.16 0 -13157.308 -1227.4367 68591.52 227000 299.63225 -13312.83 0 -13157.947 -163.66821 68472.533 Loop time of 6.37204 on 1 procs for 1000 steps with 4000 atoms Performance: 13.559 ns/day, 1.770 hours/ns, 156.936 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2186 | 6.2186 | 6.2186 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023351 | 0.023351 | 0.023351 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11454 | 0.11454 | 0.11454 | 0.0 | 1.80 Other | | 0.01551 | | | 0.24 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: 247213 ave 247213 max 247213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247213 Ave neighs/atom = 61.8032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405129749571, Press = 0.229672978648621 Setting up Verlet run ... Unit style : metal Current step : 227000 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 227000 299.63225 -13312.83 0 -13157.947 -163.66821 68472.533 228000 293.10938 -13307.829 0 -13156.317 901.86825 68434.961 Loop time of 6.38101 on 1 procs for 1000 steps with 4000 atoms Performance: 13.540 ns/day, 1.773 hours/ns, 156.715 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2267 | 6.2267 | 6.2267 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023857 | 0.023857 | 0.023857 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11482 | 0.11482 | 0.11482 | 0.0 | 1.80 Other | | 0.0156 | | | 0.24 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: 248128 ave 248128 max 248128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248128 Ave neighs/atom = 62.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.40345255237, Press = 0.0230216136563262 Setting up Verlet run ... Unit style : metal Current step : 228000 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 228000 293.10938 -13307.829 0 -13156.317 901.86825 68434.961 229000 296.751 -13313.149 0 -13159.755 78.03601 68454.788 Loop time of 6.40436 on 1 procs for 1000 steps with 4000 atoms Performance: 13.491 ns/day, 1.779 hours/ns, 156.144 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2503 | 6.2503 | 6.2503 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023596 | 0.023596 | 0.023596 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11496 | 0.11496 | 0.11496 | 0.0 | 1.79 Other | | 0.01554 | | | 0.24 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: 249127 ave 249127 max 249127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249127 Ave neighs/atom = 62.2818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400794033658, Press = 0.0113604643252563 Setting up Verlet run ... Unit style : metal Current step : 229000 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 229000 296.751 -13313.149 0 -13159.755 78.03601 68454.788 230000 293.88895 -13310.131 0 -13158.216 360.28045 68457.575 Loop time of 6.42423 on 1 procs for 1000 steps with 4000 atoms Performance: 13.449 ns/day, 1.785 hours/ns, 155.661 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2693 | 6.2693 | 6.2693 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023632 | 0.023632 | 0.023632 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11565 | 0.11565 | 0.11565 | 0.0 | 1.80 Other | | 0.0156 | | | 0.24 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: 247938 ave 247938 max 247938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247938 Ave neighs/atom = 61.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395965649187, Press = -0.0968076141901003 Setting up Verlet run ... Unit style : metal Current step : 230000 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 230000 293.88895 -13310.131 0 -13158.216 360.28045 68457.575 231000 294.62562 -13312.518 0 -13160.223 -498.08952 68503.694 Loop time of 6.31738 on 1 procs for 1000 steps with 4000 atoms Performance: 13.677 ns/day, 1.755 hours/ns, 158.293 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1658 | 6.1658 | 6.1658 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023479 | 0.023479 | 0.023479 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11295 | 0.11295 | 0.11295 | 0.0 | 1.79 Other | | 0.01513 | | | 0.24 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: 248898 ave 248898 max 248898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248898 Ave neighs/atom = 62.2245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.38673712934, Press = -0.0598984837127263 Setting up Verlet run ... Unit style : metal Current step : 231000 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 231000 294.62562 -13312.518 0 -13160.223 -498.08952 68503.694 232000 289.28047 -13310.611 0 -13161.079 744.44675 68412.399 Loop time of 6.5106 on 1 procs for 1000 steps with 4000 atoms Performance: 13.271 ns/day, 1.809 hours/ns, 153.596 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3529 | 6.3529 | 6.3529 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024276 | 0.024276 | 0.024276 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11777 | 0.11777 | 0.11777 | 0.0 | 1.81 Other | | 0.01563 | | | 0.24 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: 247462 ave 247462 max 247462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247462 Ave neighs/atom = 61.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386880228719, Press = 0.0160819540918581 Setting up Verlet run ... Unit style : metal Current step : 232000 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 232000 289.28047 -13310.611 0 -13161.079 744.44675 68412.399 233000 288.87794 -13308.068 0 -13158.743 788.54045 68439.902 Loop time of 6.37326 on 1 procs for 1000 steps with 4000 atoms Performance: 13.557 ns/day, 1.770 hours/ns, 156.905 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2195 | 6.2195 | 6.2195 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023581 | 0.023581 | 0.023581 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11475 | 0.11475 | 0.11475 | 0.0 | 1.80 Other | | 0.01539 | | | 0.24 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: 249240 ave 249240 max 249240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249240 Ave neighs/atom = 62.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383411650723, Press = 0.0896745537012309 Setting up Verlet run ... Unit style : metal Current step : 233000 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 233000 288.87794 -13308.068 0 -13158.743 788.54045 68439.902 234000 294.53353 -13313.471 0 -13161.223 1183.1024 68339.503 Loop time of 6.47485 on 1 procs for 1000 steps with 4000 atoms Performance: 13.344 ns/day, 1.799 hours/ns, 154.444 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3085 | 6.3085 | 6.3085 | 0.0 | 97.43 Neigh | 0.011796 | 0.011796 | 0.011796 | 0.0 | 0.18 Comm | 0.023762 | 0.023762 | 0.023762 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11542 | 0.11542 | 0.11542 | 0.0 | 1.78 Other | | 0.0154 | | | 0.24 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: 248188 ave 248188 max 248188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248188 Ave neighs/atom = 62.047 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.386474687278, Press = -0.00137564106683154 Setting up Verlet run ... Unit style : metal Current step : 234000 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 234000 294.53353 -13313.471 0 -13161.223 1183.1024 68339.503 235000 291.58592 -13306.91 0 -13156.186 36.020607 68517.445 Loop time of 6.35243 on 1 procs for 1000 steps with 4000 atoms Performance: 13.601 ns/day, 1.765 hours/ns, 157.420 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1996 | 6.1996 | 6.1996 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023778 | 0.023778 | 0.023778 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1138 | 0.1138 | 0.1138 | 0.0 | 1.79 Other | | 0.01526 | | | 0.24 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: 249149 ave 249149 max 249149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249149 Ave neighs/atom = 62.2873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379865887054, Press = -0.15020438539908 Setting up Verlet run ... Unit style : metal Current step : 235000 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 235000 291.58592 -13306.91 0 -13156.186 36.020607 68517.445 236000 291.69211 -13310.802 0 -13160.023 -1324.4371 68595.054 Loop time of 6.32371 on 1 procs for 1000 steps with 4000 atoms Performance: 13.663 ns/day, 1.757 hours/ns, 158.135 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1583 | 6.1583 | 6.1583 | 0.0 | 97.38 Neigh | 0.013401 | 0.013401 | 0.013401 | 0.0 | 0.21 Comm | 0.023789 | 0.023789 | 0.023789 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1128 | 0.1128 | 0.1128 | 0.0 | 1.78 Other | | 0.01539 | | | 0.24 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: 249597 ave 249597 max 249597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249597 Ave neighs/atom = 62.3993 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.3837674797, Press = 0.158208420498103 Setting up Verlet run ... Unit style : metal Current step : 236000 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 236000 291.69211 -13310.802 0 -13160.023 -1324.4371 68595.054 237000 290.36768 -13309.594 0 -13159.499 633.45548 68432.189 Loop time of 6.36565 on 1 procs for 1000 steps with 4000 atoms Performance: 13.573 ns/day, 1.768 hours/ns, 157.093 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2109 | 6.2109 | 6.2109 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11526 | 0.11526 | 0.11526 | 0.0 | 1.81 Other | | 0.0157 | | | 0.25 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: 246972 ave 246972 max 246972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246972 Ave neighs/atom = 61.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.385695055681, Press = 0.149564263702926 Setting up Verlet run ... Unit style : metal Current step : 237000 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 237000 290.36768 -13309.594 0 -13159.499 633.45548 68432.189 238000 290.08231 -13307.823 0 -13157.877 549.55481 68468.744 Loop time of 6.45913 on 1 procs for 1000 steps with 4000 atoms Performance: 13.376 ns/day, 1.794 hours/ns, 154.820 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2916 | 6.2916 | 6.2916 | 0.0 | 97.41 Neigh | 0.010557 | 0.010557 | 0.010557 | 0.0 | 0.16 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11523 | 0.11523 | 0.11523 | 0.0 | 1.78 Other | | 0.01766 | | | 0.27 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: 246557 ave 246557 max 246557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246557 Ave neighs/atom = 61.6392 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.383686952817, Press = 0.0529950659623049 Setting up Verlet run ... Unit style : metal Current step : 238000 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 238000 290.08231 -13307.823 0 -13157.877 549.55481 68468.744 239000 297.59992 -13309 0 -13155.167 751.47985 68441.431 Loop time of 6.58911 on 1 procs for 1000 steps with 4000 atoms Performance: 13.113 ns/day, 1.830 hours/ns, 151.765 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4177 | 6.4177 | 6.4177 | 0.0 | 97.40 Neigh | 0.014081 | 0.014081 | 0.014081 | 0.0 | 0.21 Comm | 0.024381 | 0.024381 | 0.024381 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11722 | 0.11722 | 0.11722 | 0.0 | 1.78 Other | | 0.0157 | | | 0.24 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: 248780 ave 248780 max 248780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248780 Ave neighs/atom = 62.195 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.375648361906, Press = 0.0492820156062554 Setting up Verlet run ... Unit style : metal Current step : 239000 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 239000 297.59992 -13309 0 -13155.167 751.47985 68441.431 240000 285.63505 -13311.525 0 -13163.877 603.39086 68412.983 Loop time of 6.47152 on 1 procs for 1000 steps with 4000 atoms Performance: 13.351 ns/day, 1.798 hours/ns, 154.523 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2959 | 6.2959 | 6.2959 | 0.0 | 97.29 Neigh | 0.02205 | 0.02205 | 0.02205 | 0.0 | 0.34 Comm | 0.023803 | 0.023803 | 0.023803 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11427 | 0.11427 | 0.11427 | 0.0 | 1.77 Other | | 0.01551 | | | 0.24 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: 248345 ave 248345 max 248345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248345 Ave neighs/atom = 62.0862 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.372687089412, Press = -0.0213173993960363 Setting up Verlet run ... Unit style : metal Current step : 240000 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 240000 285.63505 -13311.525 0 -13163.877 603.39086 68412.983 241000 286.61622 -13306.05 0 -13157.894 223.34486 68510.401 Loop time of 6.48645 on 1 procs for 1000 steps with 4000 atoms Performance: 13.320 ns/day, 1.802 hours/ns, 154.168 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3293 | 6.3293 | 6.3293 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024072 | 0.024072 | 0.024072 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1175 | 0.1175 | 0.1175 | 0.0 | 1.81 Other | | 0.01555 | | | 0.24 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: 248755 ave 248755 max 248755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248755 Ave neighs/atom = 62.1887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373080252759, Press = -0.0522421115929381 Setting up Verlet run ... Unit style : metal Current step : 241000 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 241000 286.61622 -13306.05 0 -13157.894 223.34486 68510.401 242000 291.26092 -13311.283 0 -13160.727 -622.04207 68521.2 Loop time of 6.37744 on 1 procs for 1000 steps with 4000 atoms Performance: 13.548 ns/day, 1.772 hours/ns, 156.803 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2222 | 6.2222 | 6.2222 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023777 | 0.023777 | 0.023777 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11587 | 0.11587 | 0.11587 | 0.0 | 1.82 Other | | 0.01556 | | | 0.24 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: 247883 ave 247883 max 247883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247883 Ave neighs/atom = 61.9708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378774819852, Press = 0.124166922991609 Setting up Verlet run ... Unit style : metal Current step : 242000 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 242000 291.26092 -13311.283 0 -13160.727 -622.04207 68521.2 243000 288.47439 -13307.599 0 -13158.484 162.51747 68498.641 Loop time of 6.39591 on 1 procs for 1000 steps with 4000 atoms Performance: 13.509 ns/day, 1.777 hours/ns, 156.350 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2411 | 6.2411 | 6.2411 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1153 | 0.1153 | 0.1153 | 0.0 | 1.80 Other | | 0.01588 | | | 0.25 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: 247401 ave 247401 max 247401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247401 Ave neighs/atom = 61.8503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378970139114, Press = -0.0215510631311449 Setting up Verlet run ... Unit style : metal Current step : 243000 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 243000 288.47439 -13307.599 0 -13158.484 162.51747 68498.641 244000 295.11126 -13310.706 0 -13158.16 -134.4234 68492.903 Loop time of 6.4105 on 1 procs for 1000 steps with 4000 atoms Performance: 13.478 ns/day, 1.781 hours/ns, 155.994 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2551 | 6.2551 | 6.2551 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023887 | 0.023887 | 0.023887 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11579 | 0.11579 | 0.11579 | 0.0 | 1.81 Other | | 0.0157 | | | 0.24 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: 247878 ave 247878 max 247878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247878 Ave neighs/atom = 61.9695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376210949449, Press = 0.123915320907548 Setting up Verlet run ... Unit style : metal Current step : 244000 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 244000 295.11126 -13310.706 0 -13158.16 -134.4234 68492.903 245000 296.34106 -13308.58 0 -13155.398 953.03612 68428.056 Loop time of 6.38807 on 1 procs for 1000 steps with 4000 atoms Performance: 13.525 ns/day, 1.774 hours/ns, 156.542 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2335 | 6.2335 | 6.2335 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023925 | 0.023925 | 0.023925 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11505 | 0.11505 | 0.11505 | 0.0 | 1.80 Other | | 0.01554 | | | 0.24 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: 248350 ave 248350 max 248350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248350 Ave neighs/atom = 62.0875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382795488862, Press = -0.0168072436952849 Setting up Verlet run ... Unit style : metal Current step : 245000 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 245000 296.34106 -13308.58 0 -13155.398 953.03612 68428.056 246000 294.62226 -13309.317 0 -13157.023 -136.16193 68508.655 Loop time of 6.37221 on 1 procs for 1000 steps with 4000 atoms Performance: 13.559 ns/day, 1.770 hours/ns, 156.931 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2166 | 6.2166 | 6.2166 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023846 | 0.023846 | 0.023846 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11611 | 0.11611 | 0.11611 | 0.0 | 1.82 Other | | 0.0156 | | | 0.24 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: 248203 ave 248203 max 248203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248203 Ave neighs/atom = 62.0508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378321412595, Press = -0.142600207070204 Setting up Verlet run ... Unit style : metal Current step : 246000 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 246000 294.62226 -13309.317 0 -13157.023 -136.16193 68508.655 247000 288.9483 -13311.233 0 -13161.872 -1042.1128 68571.669 Loop time of 6.39212 on 1 procs for 1000 steps with 4000 atoms Performance: 13.517 ns/day, 1.776 hours/ns, 156.443 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2375 | 6.2375 | 6.2375 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023832 | 0.023832 | 0.023832 | 0.0 | 0.37 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.11529 | 0.11529 | 0.11529 | 0.0 | 1.80 Other | | 0.01549 | | | 0.24 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: 248036 ave 248036 max 248036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248036 Ave neighs/atom = 62.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.375377385779, Press = -0.164241481779364 Setting up Verlet run ... Unit style : metal Current step : 247000 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 247000 288.9483 -13311.233 0 -13161.872 -1042.1128 68571.669 248000 300.61996 -13309.007 0 -13153.613 -590.29157 68559.213 Loop time of 6.43545 on 1 procs for 1000 steps with 4000 atoms Performance: 13.426 ns/day, 1.788 hours/ns, 155.389 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2798 | 6.2798 | 6.2798 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11612 | 0.11612 | 0.11612 | 0.0 | 1.80 Other | | 0.01552 | | | 0.24 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: 247217 ave 247217 max 247217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247217 Ave neighs/atom = 61.8043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373928502855, Press = 0.0910526113542744 Setting up Verlet run ... Unit style : metal Current step : 248000 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 248000 300.61996 -13309.007 0 -13153.613 -590.29157 68559.213 249000 294.72101 -13309.309 0 -13156.964 400.25194 68463.721 Loop time of 6.39932 on 1 procs for 1000 steps with 4000 atoms Performance: 13.501 ns/day, 1.778 hours/ns, 156.267 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2433 | 6.2433 | 6.2433 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11616 | 0.11616 | 0.11616 | 0.0 | 1.82 Other | | 0.01582 | | | 0.25 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: 247517 ave 247517 max 247517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247517 Ave neighs/atom = 61.8792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373587485409, Press = 0.125240967453956 Setting up Verlet run ... Unit style : metal Current step : 249000 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 249000 294.72101 -13309.309 0 -13156.964 400.25194 68463.721 250000 298.25133 -13310.414 0 -13156.244 624.29893 68434.187 Loop time of 6.49057 on 1 procs for 1000 steps with 4000 atoms Performance: 13.312 ns/day, 1.803 hours/ns, 154.070 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3228 | 6.3228 | 6.3228 | 0.0 | 97.42 Neigh | 0.012624 | 0.012624 | 0.012624 | 0.0 | 0.19 Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11565 | 0.11565 | 0.11565 | 0.0 | 1.78 Other | | 0.01563 | | | 0.24 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: 248514 ave 248514 max 248514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248514 Ave neighs/atom = 62.1285 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.370622865548, Press = 0.0477185601193574 Setting up Verlet run ... Unit style : metal Current step : 250000 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 250000 298.25133 -13310.414 0 -13156.244 624.29893 68434.187 251000 286.08501 -13311.99 0 -13164.109 975.70253 68371.707 Loop time of 6.47324 on 1 procs for 1000 steps with 4000 atoms Performance: 13.347 ns/day, 1.798 hours/ns, 154.482 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3041 | 6.3041 | 6.3041 | 0.0 | 97.39 Neigh | 0.012497 | 0.012497 | 0.012497 | 0.0 | 0.19 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11714 | 0.11714 | 0.11714 | 0.0 | 1.81 Other | | 0.01552 | | | 0.24 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: 247759 ave 247759 max 247759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247759 Ave neighs/atom = 61.9397 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.365331444553, Press = 0.0588642486006905 Setting up Verlet run ... Unit style : metal Current step : 251000 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 251000 286.08501 -13311.99 0 -13164.109 975.70253 68371.707 252000 290.36499 -13306.658 0 -13156.565 -420.08917 68560.948 Loop time of 6.38746 on 1 procs for 1000 steps with 4000 atoms Performance: 13.527 ns/day, 1.774 hours/ns, 156.557 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2329 | 6.2329 | 6.2329 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.11536 | 0.11536 | 0.11536 | 0.0 | 1.81 Other | | 0.01549 | | | 0.24 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: 249010 ave 249010 max 249010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249010 Ave neighs/atom = 62.2525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36448002881, Press = -0.158065226288112 Setting up Verlet run ... Unit style : metal Current step : 252000 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 252000 290.36499 -13306.658 0 -13156.565 -420.08917 68560.948 253000 290.93447 -13310.245 0 -13159.858 -1478.9441 68609.699 Loop time of 6.46141 on 1 procs for 1000 steps with 4000 atoms Performance: 13.372 ns/day, 1.795 hours/ns, 154.765 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3049 | 6.3049 | 6.3049 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024088 | 0.024088 | 0.024088 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11665 | 0.11665 | 0.11665 | 0.0 | 1.81 Other | | 0.01578 | | | 0.24 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: 247013 ave 247013 max 247013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247013 Ave neighs/atom = 61.7533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367388692845, Press = 0.0926836944871147 Setting up Verlet run ... Unit style : metal Current step : 253000 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 253000 290.93447 -13310.245 0 -13159.858 -1478.9441 68609.699 254000 297.26092 -13307.56 0 -13153.903 -215.76677 68540.725 Loop time of 6.33264 on 1 procs for 1000 steps with 4000 atoms Performance: 13.644 ns/day, 1.759 hours/ns, 157.912 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.18 | 6.18 | 6.18 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023375 | 0.023375 | 0.023375 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11359 | 0.11359 | 0.11359 | 0.0 | 1.79 Other | | 0.01563 | | | 0.25 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: 246749 ave 246749 max 246749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246749 Ave neighs/atom = 61.6872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.370329716764, Press = 0.047628923535592 Setting up Verlet run ... Unit style : metal Current step : 254000 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 254000 297.26092 -13307.56 0 -13153.903 -215.76677 68540.725 255000 288.57355 -13309.818 0 -13160.651 -800.0803 68558.376 Loop time of 6.30971 on 1 procs for 1000 steps with 4000 atoms Performance: 13.693 ns/day, 1.753 hours/ns, 158.486 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1574 | 6.1574 | 6.1574 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023725 | 0.023725 | 0.023725 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1128 | 0.1128 | 0.1128 | 0.0 | 1.79 Other | | 0.01577 | | | 0.25 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: 247679 ave 247679 max 247679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247679 Ave neighs/atom = 61.9198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368456096716, Press = -0.00381986207549398 Setting up Verlet run ... Unit style : metal Current step : 255000 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 255000 288.57355 -13309.818 0 -13160.651 -800.0803 68558.376 256000 297.32404 -13307.992 0 -13154.302 -201.87234 68527.584 Loop time of 6.32086 on 1 procs for 1000 steps with 4000 atoms Performance: 13.669 ns/day, 1.756 hours/ns, 158.206 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1678 | 6.1678 | 6.1678 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0236 | 0.0236 | 0.0236 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11357 | 0.11357 | 0.11357 | 0.0 | 1.80 Other | | 0.01591 | | | 0.25 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: 247408 ave 247408 max 247408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247408 Ave neighs/atom = 61.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368696394713, Press = -0.0430168579923741 Setting up Verlet run ... Unit style : metal Current step : 256000 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 256000 297.32404 -13307.992 0 -13154.302 -201.87234 68527.584 257000 289.43864 -13310.733 0 -13161.119 -701.9712 68535.577 Loop time of 6.47237 on 1 procs for 1000 steps with 4000 atoms Performance: 13.349 ns/day, 1.798 hours/ns, 154.503 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3147 | 6.3147 | 6.3147 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023874 | 0.023874 | 0.023874 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11788 | 0.11788 | 0.11788 | 0.0 | 1.82 Other | | 0.01593 | | | 0.25 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: 247817 ave 247817 max 247817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247817 Ave neighs/atom = 61.9543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369668258254, Press = -0.0914046068282258 Setting up Verlet run ... Unit style : metal Current step : 257000 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 257000 289.43864 -13310.733 0 -13161.119 -701.9712 68535.577 258000 289.93465 -13308.96 0 -13159.089 -87.163843 68506.582 Loop time of 6.87737 on 1 procs for 1000 steps with 4000 atoms Performance: 12.563 ns/day, 1.910 hours/ns, 145.404 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7004 | 6.7004 | 6.7004 | 0.0 | 97.43 Neigh | 0.012085 | 0.012085 | 0.012085 | 0.0 | 0.18 Comm | 0.02548 | 0.02548 | 0.02548 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12292 | 0.12292 | 0.12292 | 0.0 | 1.79 Other | | 0.01649 | | | 0.24 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: 247474 ave 247474 max 247474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247474 Ave neighs/atom = 61.8685 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.369094651105, Press = -0.0128961808233601 Setting up Verlet run ... Unit style : metal Current step : 258000 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 258000 289.93465 -13308.96 0 -13159.089 -87.163843 68506.582 259000 292.8332 -13307.529 0 -13156.161 -559.25897 68568.938 Loop time of 8.67735 on 1 procs for 1000 steps with 4000 atoms Performance: 9.957 ns/day, 2.410 hours/ns, 115.243 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4205 | 8.4205 | 8.4205 | 0.0 | 97.04 Neigh | 0.034089 | 0.034089 | 0.034089 | 0.0 | 0.39 Comm | 0.027519 | 0.027519 | 0.027519 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17781 | 0.17781 | 0.17781 | 0.0 | 2.05 Other | | 0.01737 | | | 0.20 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: 248762 ave 248762 max 248762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248762 Ave neighs/atom = 62.1905 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.368888839005, Press = 0.146462909912784 Setting up Verlet run ... Unit style : metal Current step : 259000 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 259000 292.8332 -13307.529 0 -13156.161 -559.25897 68568.938 260000 291.05945 -13309.946 0 -13159.494 584.96742 68434.845 Loop time of 9.593 on 1 procs for 1000 steps with 4000 atoms Performance: 9.007 ns/day, 2.665 hours/ns, 104.243 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3854 | 9.3854 | 9.3854 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14798 | 0.14798 | 0.14798 | 0.0 | 1.54 Other | | 0.0336 | | | 0.35 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: 247519 ave 247519 max 247519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247519 Ave neighs/atom = 61.8798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.364264294715, Press = 0.0777651324906532 Setting up Verlet run ... Unit style : metal Current step : 260000 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 260000 291.05945 -13309.946 0 -13159.494 584.96742 68434.845 261000 300.74373 -13310.454 0 -13154.996 221.39405 68459.793 Loop time of 9.5346 on 1 procs for 1000 steps with 4000 atoms Performance: 9.062 ns/day, 2.648 hours/ns, 104.881 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2377 | 9.2377 | 9.2377 | 0.0 | 96.89 Neigh | 0.027924 | 0.027924 | 0.027924 | 0.0 | 0.29 Comm | 0.039086 | 0.039086 | 0.039086 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19645 | 0.19645 | 0.19645 | 0.0 | 2.06 Other | | 0.03339 | | | 0.35 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: 247463 ave 247463 max 247463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247463 Ave neighs/atom = 61.8657 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.368614459048, Press = -0.13518812727257 Setting up Verlet run ... Unit style : metal Current step : 261000 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 261000 300.74373 -13310.454 0 -13154.996 221.39405 68459.793 262000 293.56052 -13312.452 0 -13160.708 -1002.2072 68544.401 Loop time of 8.09788 on 1 procs for 1000 steps with 4000 atoms Performance: 10.669 ns/day, 2.249 hours/ns, 123.489 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.905 | 7.905 | 7.905 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025474 | 0.025474 | 0.025474 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1346 | 0.1346 | 0.1346 | 0.0 | 1.66 Other | | 0.0328 | | | 0.41 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: 247925 ave 247925 max 247925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247925 Ave neighs/atom = 61.9813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367811137366, Press = -0.0942900456012934 Setting up Verlet run ... Unit style : metal Current step : 262000 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 262000 293.56052 -13312.452 0 -13160.708 -1002.2072 68544.401 263000 286.42063 -13313.336 0 -13165.282 -170.09251 68455.022 Loop time of 7.90985 on 1 procs for 1000 steps with 4000 atoms Performance: 10.923 ns/day, 2.197 hours/ns, 126.425 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7059 | 7.7059 | 7.7059 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 2.05 Other | | 0.01673 | | | 0.21 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: 247364 ave 247364 max 247364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247364 Ave neighs/atom = 61.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368134612747, Press = 0.0385155675148777 Setting up Verlet run ... Unit style : metal Current step : 263000 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 263000 286.42063 -13313.336 0 -13165.282 -170.09251 68455.022 264000 296.22635 -13308.182 0 -13155.059 303.71369 68491.498 Loop time of 9.29543 on 1 procs for 1000 steps with 4000 atoms Performance: 9.295 ns/day, 2.582 hours/ns, 107.580 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 | 9.0715 | 9.0715 | 9.0715 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042908 | 0.042908 | 0.042908 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16447 | 0.16447 | 0.16447 | 0.0 | 1.77 Other | | 0.01656 | | | 0.18 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: 247735 ave 247735 max 247735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247735 Ave neighs/atom = 61.9338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362517537996, Press = 0.100731983464359 Setting up Verlet run ... Unit style : metal Current step : 264000 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 264000 296.22635 -13308.182 0 -13155.059 303.71369 68491.498 265000 290.34474 -13310.732 0 -13160.649 1071.3684 68381.053 Loop time of 8.98985 on 1 procs for 1000 steps with 4000 atoms Performance: 9.611 ns/day, 2.497 hours/ns, 111.237 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7976 | 8.7976 | 8.7976 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029844 | 0.029844 | 0.029844 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14578 | 0.14578 | 0.14578 | 0.0 | 1.62 Other | | 0.01663 | | | 0.18 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: 248476 ave 248476 max 248476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248476 Ave neighs/atom = 62.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.361830405631, Press = 0.00409014557212783 Setting up Verlet run ... Unit style : metal Current step : 265000 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 265000 290.34474 -13310.732 0 -13160.649 1071.3684 68381.053 266000 289.69688 -13312.785 0 -13163.037 119.77412 68454.065 Loop time of 8.20167 on 1 procs for 1000 steps with 4000 atoms Performance: 10.534 ns/day, 2.278 hours/ns, 121.926 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9726 | 7.9726 | 7.9726 | 0.0 | 97.21 Neigh | 0.027658 | 0.027658 | 0.027658 | 0.0 | 0.34 Comm | 0.034498 | 0.034498 | 0.034498 | 0.0 | 0.42 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 1.83 Other | | 0.0165 | | | 0.20 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: 248764 ave 248764 max 248764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248764 Ave neighs/atom = 62.191 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.359553798589, Press = -0.0449741358080153 Setting up Verlet run ... Unit style : metal Current step : 266000 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 266000 289.69688 -13312.785 0 -13163.037 119.77412 68454.065 267000 294.80263 -13307.625 0 -13155.238 -793.31348 68595.667 Loop time of 8.0667 on 1 procs for 1000 steps with 4000 atoms Performance: 10.711 ns/day, 2.241 hours/ns, 123.966 timesteps/s 79.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8438 | 7.8438 | 7.8438 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041091 | 0.041091 | 0.041091 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16575 | 0.16575 | 0.16575 | 0.0 | 2.05 Other | | 0.01602 | | | 0.20 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: 248905 ave 248905 max 248905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248905 Ave neighs/atom = 62.2263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.358328225675, Press = 0.00650244021465701 Setting up Verlet run ... Unit style : metal Current step : 267000 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 267000 294.80263 -13307.625 0 -13155.238 -793.31348 68595.667 268000 292.99891 -13310.263 0 -13158.809 427.17499 68445.501 Loop time of 7.3657 on 1 procs for 1000 steps with 4000 atoms Performance: 11.730 ns/day, 2.046 hours/ns, 135.764 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1976 | 7.1976 | 7.1976 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12937 | 0.12937 | 0.12937 | 0.0 | 1.76 Other | | 0.01567 | | | 0.21 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: 246941 ave 246941 max 246941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246941 Ave neighs/atom = 61.7353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35154449641, Press = 0.0475511915280623 Setting up Verlet run ... Unit style : metal Current step : 268000 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 268000 292.99891 -13310.263 0 -13158.809 427.17499 68445.501 269000 291.81018 -13307.168 0 -13156.328 -332.55987 68553.573 Loop time of 8.15369 on 1 procs for 1000 steps with 4000 atoms Performance: 10.596 ns/day, 2.265 hours/ns, 122.644 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 | 7.9532 | 7.9532 | 7.9532 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023485 | 0.023485 | 0.023485 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16108 | 0.16108 | 0.16108 | 0.0 | 1.98 Other | | 0.01593 | | | 0.20 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: 248739 ave 248739 max 248739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248739 Ave neighs/atom = 62.1848 Neighbor list builds = 0 Dangerous builds = 0 68496.6228758146 ALL DONE Total wall time: 0:32:58