LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.74071 3.74071 3.74071 Created orthogonal box = (0 0 0) to (37.4071 37.4071 37.4071) 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 = 11.693 ghost atom cutoff = 11.693 binsize = 5.84649, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -76782.311 0 -76630.778 3092.0578 52343.216 1000 306.46933 -76630.721 0 -76472.303 -9471.581 52445.065 Loop time of 35.6125 on 1 procs for 1000 steps with 4000 atoms Performance: 2.426 ns/day, 9.892 hours/ns, 28.080 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.16 | 35.16 | 35.16 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.30717 | 0.30717 | 0.30717 | 0.0 | 0.86 Other | | 0.02362 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.39752e+06 ave 1.39752e+06 max 1.39752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1397516 Ave neighs/atom = 349.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 306.46933 -76630.721 0 -76472.303 -9471.581 52445.065 2000 292.43194 -76629.922 0 -76478.76 3450.4873 52409.615 Loop time of 31.8335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.843 hours/ns, 31.413 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.39 | 31.39 | 31.39 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.127 | 0.127 | 0.127 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26944 | 0.26944 | 0.26944 | 0.0 | 0.85 Other | | 0.04679 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404094 Ave neighs/atom = 351.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 292.43194 -76629.922 0 -76478.76 3450.4873 52409.615 3000 278.41683 -76625.013 0 -76481.096 5085.791 52406.86 Loop time of 34.1105 on 1 procs for 1000 steps with 4000 atoms Performance: 2.533 ns/day, 9.475 hours/ns, 29.316 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.782 | 33.782 | 33.782 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13221 | 0.13221 | 0.13221 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17406 | 0.17406 | 0.17406 | 0.0 | 0.51 Other | | 0.02235 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404052 Ave neighs/atom = 351.013 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 278.41683 -76625.013 0 -76481.096 5085.791 52406.86 4000 292.06888 -76625.922 0 -76474.948 4548.6935 52408.292 Loop time of 33.4657 on 1 procs for 1000 steps with 4000 atoms Performance: 2.582 ns/day, 9.296 hours/ns, 29.881 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.04 | 33.04 | 33.04 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099911 | 0.099911 | 0.099911 | 0.0 | 0.30 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.30286 | 0.30286 | 0.30286 | 0.0 | 0.90 Other | | 0.02284 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404194 Ave neighs/atom = 351.048 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 292.06888 -76625.922 0 -76474.948 4548.6935 52408.292 5000 298.63673 -76636.559 0 -76482.19 -9001.3647 52440.883 Loop time of 31.4537 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.793 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.893 | 30.893 | 30.893 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10163 | 0.10163 | 0.10163 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.36571 | 0.36571 | 0.36571 | 0.0 | 1.16 Other | | 0.09334 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403900 Ave neighs/atom = 350.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.479857571766, Press = -780.077274955249 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 298.63673 -76636.559 0 -76482.19 -9001.3647 52440.883 6000 294.37393 -76627.773 0 -76475.608 1044.9186 52417.118 Loop time of 31.43 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.731 hours/ns, 31.817 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.879 | 30.879 | 30.879 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14074 | 0.14074 | 0.14074 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.38727 | 0.38727 | 0.38727 | 0.0 | 1.23 Other | | 0.02315 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404166 Ave neighs/atom = 351.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110929001996, Press = -36.9441341445346 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 294.37393 -76627.773 0 -76475.608 1044.9186 52417.118 7000 295.30833 -76632.37 0 -76479.722 4831.366 52404.705 Loop time of 31.1449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.651 hours/ns, 32.108 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.669 | 30.669 | 30.669 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13367 | 0.13367 | 0.13367 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29418 | 0.29418 | 0.29418 | 0.0 | 0.94 Other | | 0.04808 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404167 Ave neighs/atom = 351.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953846897364, Press = -32.504855150524 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 295.30833 -76632.37 0 -76479.722 4831.366 52404.705 8000 290.27646 -76628.538 0 -76478.491 -428.6212 52420.9 Loop time of 30.8312 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.564 hours/ns, 32.435 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.401 | 30.401 | 30.401 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10362 | 0.10362 | 0.10362 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29133 | 0.29133 | 0.29133 | 0.0 | 0.94 Other | | 0.03485 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404141 Ave neighs/atom = 351.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.076691122863, Press = -40.2851063204191 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 290.27646 -76628.538 0 -76478.491 -428.6212 52420.9 9000 297.86881 -76629.135 0 -76475.163 -8286.5084 52442.329 Loop time of 30.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.794 ns/day, 8.589 hours/ns, 32.340 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.42 | 30.42 | 30.42 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088066 | 0.088066 | 0.088066 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.37595 | 0.37595 | 0.37595 | 0.0 | 1.22 Other | | 0.03784 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404118 Ave neighs/atom = 351.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.016935464764, Press = -26.1818320593657 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 297.86881 -76629.135 0 -76475.163 -8286.5084 52442.329 10000 279.51676 -76625.18 0 -76480.695 -6030.8211 52437.299 Loop time of 31.2158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.768 ns/day, 8.671 hours/ns, 32.035 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.816 | 30.816 | 30.816 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13321 | 0.13321 | 0.13321 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2442 | 0.2442 | 0.2442 | 0.0 | 0.78 Other | | 0.02264 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404070 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.236620863483, Press = -21.1556852672258 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 279.51676 -76625.18 0 -76480.695 -6030.8211 52437.299 11000 288.59873 -76624.385 0 -76475.205 2544.8995 52414.283 Loop time of 31.0412 on 1 procs for 1000 steps with 4000 atoms Performance: 2.783 ns/day, 8.623 hours/ns, 32.215 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.637 | 30.637 | 30.637 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084802 | 0.084802 | 0.084802 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.25975 | 0.25975 | 0.25975 | 0.0 | 0.84 Other | | 0.05916 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403948 Ave neighs/atom = 350.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400011675066, Press = -5.49548362709421 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 288.59873 -76624.385 0 -76475.205 2544.8995 52414.283 12000 293.12802 -76628.972 0 -76477.45 2755.011 52411.928 Loop time of 30.771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.548 hours/ns, 32.498 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.352 | 30.352 | 30.352 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084805 | 0.084805 | 0.084805 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28395 | 0.28395 | 0.28395 | 0.0 | 0.92 Other | | 0.05039 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404166 Ave neighs/atom = 351.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.263752970769, Press = -20.5881907412772 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 293.12802 -76628.972 0 -76477.45 2755.011 52411.928 13000 289.36197 -76629.701 0 -76480.126 -3256.9142 52428.044 Loop time of 31.0337 on 1 procs for 1000 steps with 4000 atoms Performance: 2.784 ns/day, 8.620 hours/ns, 32.223 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.632 | 30.632 | 30.632 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14518 | 0.14518 | 0.14518 | 0.0 | 0.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23383 | 0.23383 | 0.23383 | 0.0 | 0.75 Other | | 0.02276 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404088 Ave neighs/atom = 351.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.211498293134, Press = -6.5501584265842 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 289.36197 -76629.701 0 -76480.126 -3256.9142 52428.044 14000 299.01552 -76630.989 0 -76476.425 8356.9416 52395.872 Loop time of 31.1515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.653 hours/ns, 32.101 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.645 | 30.645 | 30.645 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19227 | 0.19227 | 0.19227 | 0.0 | 0.62 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24274 | 0.24274 | 0.24274 | 0.0 | 0.78 Other | | 0.07189 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404124 Ave neighs/atom = 351.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.161381096436, Press = -2.97437693336036 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 299.01552 -76630.989 0 -76476.425 8356.9416 52395.872 15000 294.03299 -76631.138 0 -76479.149 1487.8874 52414.393 Loop time of 31.0355 on 1 procs for 1000 steps with 4000 atoms Performance: 2.784 ns/day, 8.621 hours/ns, 32.221 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.605 | 30.605 | 30.605 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1205 | 0.1205 | 0.1205 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27117 | 0.27117 | 0.27117 | 0.0 | 0.87 Other | | 0.03851 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40417e+06 ave 1.40417e+06 max 1.40417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404168 Ave neighs/atom = 351.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972995911716, Press = -5.47330571143778 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 294.03299 -76631.138 0 -76479.149 1487.8874 52414.393 16000 287.22943 -76630.151 0 -76481.679 -1470.1339 52422.873 Loop time of 33.7876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.557 ns/day, 9.385 hours/ns, 29.597 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.407 | 33.407 | 33.407 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10376 | 0.10376 | 0.10376 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22742 | 0.22742 | 0.22742 | 0.0 | 0.67 Other | | 0.04975 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40438e+06 ave 1.40438e+06 max 1.40438e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404379 Ave neighs/atom = 351.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898974332241, Press = -6.93405178137411 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 287.22943 -76630.151 0 -76481.679 -1470.1339 52422.873 17000 293.82354 -76629.365 0 -76477.484 5192.6082 52404.992 Loop time of 33.2792 on 1 procs for 1000 steps with 4000 atoms Performance: 2.596 ns/day, 9.244 hours/ns, 30.049 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.916 | 32.916 | 32.916 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063459 | 0.063459 | 0.063459 | 0.0 | 0.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.27639 | 0.27639 | 0.27639 | 0.0 | 0.83 Other | | 0.02377 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404125 Ave neighs/atom = 351.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893736224092, Press = -3.74171886289594 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 293.82354 -76629.365 0 -76477.484 5192.6082 52404.992 18000 295.6818 -76624.735 0 -76471.894 -5455.4863 52436.498 Loop time of 33.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.393 hours/ns, 29.572 timesteps/s 45.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.535 | 33.535 | 33.535 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083028 | 0.083028 | 0.083028 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15403 | 0.15403 | 0.15403 | 0.0 | 0.46 Other | | 0.04383 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404109 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.961060338997, Press = -10.851066818065 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 295.6818 -76624.735 0 -76471.894 -5455.4863 52436.498 19000 292.65188 -76630.531 0 -76479.256 732.14488 52416.803 Loop time of 30.2382 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.399 hours/ns, 33.071 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.827 | 29.827 | 29.827 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.25984 | 0.25984 | 0.25984 | 0.0 | 0.86 Other | | 0.02242 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404139 Ave neighs/atom = 351.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.087948221921, Press = -4.01134451068633 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 292.65188 -76630.531 0 -76479.256 732.14488 52416.803 20000 297.80799 -76627.977 0 -76474.036 5062.2021 52406.295 Loop time of 31.2223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.673 hours/ns, 32.028 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.871 | 30.871 | 30.871 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097314 | 0.097314 | 0.097314 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21948 | 0.21948 | 0.21948 | 0.0 | 0.70 Other | | 0.03482 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404176 Ave neighs/atom = 351.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.208629339312, Press = -6.73940792930147 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 297.80799 -76627.977 0 -76474.036 5062.2021 52406.295 21000 289.24531 -76625.82 0 -76476.305 -6042.493 52437.398 Loop time of 31.7645 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.482 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.319 | 31.319 | 31.319 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11116 | 0.11116 | 0.11116 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29529 | 0.29529 | 0.29529 | 0.0 | 0.93 Other | | 0.03865 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404111 Ave neighs/atom = 351.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.18862474688, Press = -5.82617298526531 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 289.24531 -76625.82 0 -76476.305 -6042.493 52437.398 22000 281.84353 -76629.218 0 -76483.53 2470.8181 52412.298 Loop time of 31.6995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.726 ns/day, 8.805 hours/ns, 31.546 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.219 | 31.219 | 31.219 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2718 | 0.2718 | 0.2718 | 0.0 | 0.86 Other | | 0.06185 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404094 Ave neighs/atom = 351.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.097758076479, Press = -3.40448601217151 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 281.84353 -76629.218 0 -76483.53 2470.8181 52412.298 23000 294.96459 -76629.223 0 -76476.752 -921.17949 52421.922 Loop time of 31.7723 on 1 procs for 1000 steps with 4000 atoms Performance: 2.719 ns/day, 8.826 hours/ns, 31.474 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.306 | 31.306 | 31.306 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13505 | 0.13505 | 0.13505 | 0.0 | 0.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2753 | 0.2753 | 0.2753 | 0.0 | 0.87 Other | | 0.05551 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404069 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.032575060976, Press = -5.53254262526995 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 294.96459 -76629.223 0 -76476.752 -921.17949 52421.922 24000 293.90022 -76633.954 0 -76482.034 3039.0186 52408.977 Loop time of 31.6536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.730 ns/day, 8.793 hours/ns, 31.592 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.204 | 31.204 | 31.204 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12821 | 0.12821 | 0.12821 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28203 | 0.28203 | 0.28203 | 0.0 | 0.89 Other | | 0.03917 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404140 Ave neighs/atom = 351.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949893822739, Press = -2.53416222613925 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 293.90022 -76633.954 0 -76482.034 3039.0186 52408.977 25000 287.6172 -76629.028 0 -76480.356 -1360.1356 52423.161 Loop time of 31.8786 on 1 procs for 1000 steps with 4000 atoms Performance: 2.710 ns/day, 8.855 hours/ns, 31.369 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.538 | 31.538 | 31.538 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11432 | 0.11432 | 0.11432 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1715 | 0.1715 | 0.1715 | 0.0 | 0.54 Other | | 0.05521 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404110 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.011082878398, Press = -3.49249726292376 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 287.6172 -76629.028 0 -76480.356 -1360.1356 52423.161 26000 295.47261 -76628.512 0 -76475.779 -566.13235 52421.3 Loop time of 31.5774 on 1 procs for 1000 steps with 4000 atoms Performance: 2.736 ns/day, 8.771 hours/ns, 31.668 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.175 | 31.175 | 31.175 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094322 | 0.094322 | 0.094322 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24447 | 0.24447 | 0.24447 | 0.0 | 0.77 Other | | 0.06329 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404068 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.05557608445, Press = -3.07333800864919 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 295.47261 -76628.512 0 -76475.779 -566.13235 52421.3 27000 295.40215 -76634.094 0 -76481.397 3252.4023 52408.332 Loop time of 30.0413 on 1 procs for 1000 steps with 4000 atoms Performance: 2.876 ns/day, 8.345 hours/ns, 33.288 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.679 | 29.679 | 29.679 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094755 | 0.094755 | 0.094755 | 0.0 | 0.32 Output | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.00 Modify | 0.22415 | 0.22415 | 0.22415 | 0.0 | 0.75 Other | | 0.04234 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404018 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.040274249346, Press = -3.34723378206418 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 295.40215 -76634.094 0 -76481.397 3252.4023 52408.332 28000 301.01997 -76629.58 0 -76473.979 -3510.3623 52429.085 Loop time of 35.4647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.436 ns/day, 9.851 hours/ns, 28.197 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.073 | 35.073 | 35.073 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077659 | 0.077659 | 0.077659 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26131 | 0.26131 | 0.26131 | 0.0 | 0.74 Other | | 0.05298 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404153 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.072861278359, Press = -4.60059356656463 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 301.01997 -76629.58 0 -76473.979 -3510.3623 52429.085 29000 295.29557 -76632.824 0 -76480.182 -2241.1154 52424.024 Loop time of 28.4528 on 1 procs for 1000 steps with 4000 atoms Performance: 3.037 ns/day, 7.904 hours/ns, 35.146 timesteps/s 55.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.052 | 28.052 | 28.052 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10619 | 0.10619 | 0.10619 | 0.0 | 0.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.23151 | 0.23151 | 0.23151 | 0.0 | 0.81 Other | | 0.06318 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404083 Ave neighs/atom = 351.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.097837784312, Press = -1.72645228194958 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 295.29557 -76632.824 0 -76480.182 -2241.1154 52424.024 30000 289.43587 -76627.795 0 -76478.183 3817.6645 52409.401 Loop time of 19.4134 on 1 procs for 1000 steps with 4000 atoms Performance: 4.451 ns/day, 5.393 hours/ns, 51.511 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.092 | 19.092 | 19.092 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095345 | 0.095345 | 0.095345 | 0.0 | 0.49 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18531 | 0.18531 | 0.18531 | 0.0 | 0.95 Other | | 0.04066 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403983 Ave neighs/atom = 350.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.11902436498, Press = -3.27482935849934 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 289.43587 -76627.795 0 -76478.183 3817.6645 52409.401 31000 292.67715 -76631.022 0 -76479.733 -5282.6531 52433.032 Loop time of 28.95 on 1 procs for 1000 steps with 4000 atoms Performance: 2.984 ns/day, 8.042 hours/ns, 34.542 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.944 | 27.944 | 27.944 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12446 | 0.12446 | 0.12446 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.78158 | 0.78158 | 0.78158 | 0.0 | 2.70 Other | | 0.1001 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404003 Ave neighs/atom = 351.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.115659395913, Press = -4.45761093461831 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 292.67715 -76631.022 0 -76479.733 -5282.6531 52433.032 32000 287.49957 -76632.536 0 -76483.924 480.40177 52416.336 Loop time of 28.9302 on 1 procs for 1000 steps with 4000 atoms Performance: 2.987 ns/day, 8.036 hours/ns, 34.566 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.584 | 28.584 | 28.584 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093264 | 0.093264 | 0.093264 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23258 | 0.23258 | 0.23258 | 0.0 | 0.80 Other | | 0.02005 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40421e+06 ave 1.40421e+06 max 1.40421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404213 Ave neighs/atom = 351.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.091399584451, Press = -0.823135717598466 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 287.49957 -76632.536 0 -76483.924 480.40177 52416.336 33000 299.41421 -76632.141 0 -76477.371 2404.5426 52411.643 Loop time of 28.8576 on 1 procs for 1000 steps with 4000 atoms Performance: 2.994 ns/day, 8.016 hours/ns, 34.653 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.557 | 28.557 | 28.557 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077893 | 0.077893 | 0.077893 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20283 | 0.20283 | 0.20283 | 0.0 | 0.70 Other | | 0.02015 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404102 Ave neighs/atom = 351.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.049147075831, Press = -2.85671532715785 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 299.41421 -76632.141 0 -76477.371 2404.5426 52411.643 34000 288.37627 -76631.905 0 -76482.84 -3291.4888 52427.042 Loop time of 29.0221 on 1 procs for 1000 steps with 4000 atoms Performance: 2.977 ns/day, 8.062 hours/ns, 34.456 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.689 | 28.689 | 28.689 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082205 | 0.082205 | 0.082205 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.23094 | 0.23094 | 0.23094 | 0.0 | 0.80 Other | | 0.02036 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40421e+06 ave 1.40421e+06 max 1.40421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404214 Ave neighs/atom = 351.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993880765339, Press = -2.10116405578794 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 288.37627 -76631.905 0 -76482.84 -3291.4888 52427.042 35000 294.7445 -76632.677 0 -76480.32 -1093.1163 52420.907 Loop time of 28.804 on 1 procs for 1000 steps with 4000 atoms Performance: 3.000 ns/day, 8.001 hours/ns, 34.717 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.38 | 28.38 | 28.38 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13024 | 0.13024 | 0.13024 | 0.0 | 0.45 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.27371 | 0.27371 | 0.27371 | 0.0 | 0.95 Other | | 0.02026 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404051 Ave neighs/atom = 351.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.00683537897, Press = -2.3009649147839 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 294.7445 -76632.677 0 -76480.32 -1093.1163 52420.907 36000 297.44101 -76627.294 0 -76473.544 -1483.8597 52424.352 Loop time of 28.8897 on 1 procs for 1000 steps with 4000 atoms Performance: 2.991 ns/day, 8.025 hours/ns, 34.614 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.461 | 28.461 | 28.461 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21792 | 0.21792 | 0.21792 | 0.0 | 0.75 Other | | 0.07681 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404095 Ave neighs/atom = 351.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044095193813, Press = -2.86591386269299 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 297.44101 -76627.294 0 -76473.544 -1483.8597 52424.352 37000 291.25204 -76630.07 0 -76479.518 -1147.1671 52422.071 Loop time of 28.4515 on 1 procs for 1000 steps with 4000 atoms Performance: 3.037 ns/day, 7.903 hours/ns, 35.148 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.138 | 28.138 | 28.138 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063787 | 0.063787 | 0.063787 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19796 | 0.19796 | 0.19796 | 0.0 | 0.70 Other | | 0.05214 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40377e+06 ave 1.40377e+06 max 1.40377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403772 Ave neighs/atom = 350.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.098626956561, Press = -1.80053088611387 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 291.25204 -76630.07 0 -76479.518 -1147.1671 52422.071 38000 296.42073 -76629.258 0 -76476.034 2793.3366 52411.807 Loop time of 27.175 on 1 procs for 1000 steps with 4000 atoms Performance: 3.179 ns/day, 7.549 hours/ns, 36.799 timesteps/s 52.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.776 | 26.776 | 26.776 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080729 | 0.080729 | 0.080729 | 0.0 | 0.30 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.27371 | 0.27371 | 0.27371 | 0.0 | 1.01 Other | | 0.04461 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404142 Ave neighs/atom = 351.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.125815579262, Press = -3.07124880631733 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 296.42073 -76629.258 0 -76476.034 2793.3366 52411.807 39000 298.20841 -76632.361 0 -76478.213 -2638.8049 52425.395 Loop time of 27.4358 on 1 procs for 1000 steps with 4000 atoms Performance: 3.149 ns/day, 7.621 hours/ns, 36.449 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.089 | 27.089 | 27.089 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066269 | 0.066269 | 0.066269 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24466 | 0.24466 | 0.24466 | 0.0 | 0.89 Other | | 0.03621 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404022 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.079749755908, Press = -1.25335169864014 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 298.20841 -76632.361 0 -76478.213 -2638.8049 52425.395 40000 287.50997 -76631.954 0 -76483.337 10279.392 52389.833 Loop time of 21.0191 on 1 procs for 1000 steps with 4000 atoms Performance: 4.111 ns/day, 5.839 hours/ns, 47.576 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.762 | 20.762 | 20.762 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053639 | 0.053639 | 0.053639 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18294 | 0.18294 | 0.18294 | 0.0 | 0.87 Other | | 0.02059 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404120 Ave neighs/atom = 351.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.063097071444, Press = -1.16034852861125 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 287.50997 -76631.954 0 -76483.337 10279.392 52389.833 41000 294.12133 -76629.019 0 -76476.984 -427.51668 52420.607 Loop time of 22.0719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.914 ns/day, 6.131 hours/ns, 45.306 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 | 21.756 | 21.756 | 21.756 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071084 | 0.071084 | 0.071084 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.22365 | 0.22365 | 0.22365 | 0.0 | 1.01 Other | | 0.02098 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404023 Ave neighs/atom = 351.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020772522682, Press = -3.95165593686828 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 294.12133 -76629.019 0 -76476.984 -427.51668 52420.607 42000 294.93393 -76632.431 0 -76479.976 -2566.4865 52425.015 Loop time of 20.7493 on 1 procs for 1000 steps with 4000 atoms Performance: 4.164 ns/day, 5.764 hours/ns, 48.194 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.481 | 20.481 | 20.481 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071463 | 0.071463 | 0.071463 | 0.0 | 0.34 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.17611 | 0.17611 | 0.17611 | 0.0 | 0.85 Other | | 0.02066 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404134 Ave neighs/atom = 351.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.985088641124, Press = -2.28529266360832 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 294.93393 -76632.431 0 -76479.976 -2566.4865 52425.015 43000 287.84096 -76628.48 0 -76479.692 5238.9319 52405.075 Loop time of 19.3418 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.701 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.115 | 19.115 | 19.115 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052708 | 0.052708 | 0.052708 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 0.79 Other | | 0.02062 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404051 Ave neighs/atom = 351.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005582502132, Press = -0.888715159596738 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 287.84096 -76628.48 0 -76479.692 5238.9319 52405.075 44000 298.03577 -76629.552 0 -76475.494 -2454.5689 52426.103 Loop time of 22.5745 on 1 procs for 1000 steps with 4000 atoms Performance: 3.827 ns/day, 6.271 hours/ns, 44.298 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.343 | 22.343 | 22.343 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063222 | 0.063222 | 0.063222 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13149 | 0.13149 | 0.13149 | 0.0 | 0.58 Other | | 0.03686 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404067 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.031097398747, Press = -2.68894662356092 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 298.03577 -76629.552 0 -76475.494 -2454.5689 52426.103 45000 295.10142 -76630.822 0 -76478.281 -1589.4389 52423.046 Loop time of 21.5095 on 1 procs for 1000 steps with 4000 atoms Performance: 4.017 ns/day, 5.975 hours/ns, 46.491 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 | 21.214 | 21.214 | 21.214 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064912 | 0.064912 | 0.064912 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.19814 | 0.19814 | 0.19814 | 0.0 | 0.92 Other | | 0.03293 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403898 Ave neighs/atom = 350.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.075859448855, Press = -1.62660114057329 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 295.10142 -76630.822 0 -76478.281 -1589.4389 52423.046 46000 292.59488 -76630.979 0 -76479.733 120.176 52418.245 Loop time of 21.7013 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.080 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.462 | 21.462 | 21.462 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069974 | 0.069974 | 0.069974 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.69 Other | | 0.02088 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40416e+06 ave 1.40416e+06 max 1.40416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404160 Ave neighs/atom = 351.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.041526631504, Press = -1.72517818428186 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 292.59488 -76630.979 0 -76479.733 120.176 52418.245 47000 292.82434 -76632.698 0 -76481.334 400.69307 52416.72 Loop time of 23.8097 on 1 procs for 1000 steps with 4000 atoms Performance: 3.629 ns/day, 6.614 hours/ns, 42.000 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.448 | 23.448 | 23.448 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090368 | 0.090368 | 0.090368 | 0.0 | 0.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23484 | 0.23484 | 0.23484 | 0.0 | 0.99 Other | | 0.03607 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404110 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.038312025573, Press = -1.45013954661451 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 292.82434 -76632.698 0 -76481.334 400.69307 52416.72 48000 296.83256 -76628.549 0 -76475.113 242.51066 52419.036 Loop time of 24.1411 on 1 procs for 1000 steps with 4000 atoms Performance: 3.579 ns/day, 6.706 hours/ns, 41.423 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.819 | 23.819 | 23.819 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080805 | 0.080805 | 0.080805 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22002 | 0.22002 | 0.22002 | 0.0 | 0.91 Other | | 0.02092 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403993 Ave neighs/atom = 350.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.071970015453, Press = -1.67521503613545 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 296.83256 -76628.549 0 -76475.113 242.51066 52419.036 49000 282.08584 -76626.616 0 -76480.803 2376.7133 52413.671 Loop time of 26.8195 on 1 procs for 1000 steps with 4000 atoms Performance: 3.222 ns/day, 7.450 hours/ns, 37.286 timesteps/s 55.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.529 | 26.529 | 26.529 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079396 | 0.079396 | 0.079396 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19079 | 0.19079 | 0.19079 | 0.0 | 0.71 Other | | 0.02026 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403775 Ave neighs/atom = 350.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.112218837361, Press = -1.07665085197155 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 282.08584 -76626.616 0 -76480.803 2376.7133 52413.671 50000 295.32759 -76624.789 0 -76472.131 -531.17888 52422.81 Loop time of 22.9186 on 1 procs for 1000 steps with 4000 atoms Performance: 3.770 ns/day, 6.366 hours/ns, 43.633 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.63 | 22.63 | 22.63 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08321 | 0.08321 | 0.08321 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18526 | 0.18526 | 0.18526 | 0.0 | 0.81 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404109 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.138877092982, Press = -2.04330207149978 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 295.32759 -76624.789 0 -76472.131 -531.17888 52422.81 51000 293.99237 -76630.589 0 -76478.621 -1254.2262 52422.216 Loop time of 20.4218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.231 ns/day, 5.673 hours/ns, 48.967 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.152 | 20.152 | 20.152 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080931 | 0.080931 | 0.080931 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16906 | 0.16906 | 0.16906 | 0.0 | 0.83 Other | | 0.02024 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404098 Ave neighs/atom = 351.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.158926727352, Press = -1.58860810588601 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 293.99237 -76630.589 0 -76478.621 -1254.2262 52422.216 52000 289.99912 -76633.484 0 -76483.58 -1147.2576 52420.462 Loop time of 21.8896 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.080 hours/ns, 45.684 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.588 | 21.588 | 21.588 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068038 | 0.068038 | 0.068038 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.21318 | 0.21318 | 0.21318 | 0.0 | 0.97 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403976 Ave neighs/atom = 350.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.158162025846, Press = -1.91112259116572 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 289.99912 -76633.484 0 -76483.58 -1147.2576 52420.462 53000 300.13207 -76632.381 0 -76477.239 5385.4873 52403.417 Loop time of 25.4733 on 1 procs for 1000 steps with 4000 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 39.257 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.148 | 25.148 | 25.148 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066553 | 0.066553 | 0.066553 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22991 | 0.22991 | 0.22991 | 0.0 | 0.90 Other | | 0.02915 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40415e+06 ave 1.40415e+06 max 1.40415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404151 Ave neighs/atom = 351.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.136619548831, Press = -1.61023220642669 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 300.13207 -76632.381 0 -76477.239 5385.4873 52403.417 54000 289.23716 -76628.207 0 -76478.697 -6427.1068 52437.339 Loop time of 28.3502 on 1 procs for 1000 steps with 4000 atoms Performance: 3.048 ns/day, 7.875 hours/ns, 35.273 timesteps/s 52.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.979 | 27.979 | 27.979 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13017 | 0.13017 | 0.13017 | 0.0 | 0.46 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21967 | 0.21967 | 0.21967 | 0.0 | 0.77 Other | | 0.02084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403997 Ave neighs/atom = 350.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.136952803717, Press = -2.5412071796351 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 289.23716 -76628.207 0 -76478.697 -6427.1068 52437.339 55000 292.8363 -76629.338 0 -76477.967 562.72428 52417.742 Loop time of 25.3534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.408 ns/day, 7.043 hours/ns, 39.442 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.04 | 25.04 | 25.04 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078834 | 0.078834 | 0.078834 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19796 | 0.19796 | 0.19796 | 0.0 | 0.78 Other | | 0.03665 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404108 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.144662883186, Press = -1.0795744429755 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 292.8363 -76629.338 0 -76477.967 562.72428 52417.742 56000 295.35767 -76630.694 0 -76478.02 121.57336 52418.404 Loop time of 25.1342 on 1 procs for 1000 steps with 4000 atoms Performance: 3.438 ns/day, 6.982 hours/ns, 39.786 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 | 24.752 | 24.752 | 24.752 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13668 | 0.13668 | 0.13668 | 0.0 | 0.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.19948 | 0.19948 | 0.19948 | 0.0 | 0.79 Other | | 0.04626 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403964 Ave neighs/atom = 350.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.132735435947, Press = -1.68807446205825 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 295.35767 -76630.694 0 -76478.02 121.57336 52418.404 57000 289.34442 -76627.487 0 -76477.921 3738.2466 52409.767 Loop time of 24.5 on 1 procs for 1000 steps with 4000 atoms Performance: 3.527 ns/day, 6.806 hours/ns, 40.816 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.216 | 24.216 | 24.216 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069493 | 0.069493 | 0.069493 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19395 | 0.19395 | 0.19395 | 0.0 | 0.79 Other | | 0.02057 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403990 Ave neighs/atom = 350.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.157440088852, Press = -1.58361971007764 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 289.34442 -76627.487 0 -76477.921 3738.2466 52409.767 58000 290.24022 -76627.891 0 -76477.863 -2162.7822 52425.807 Loop time of 23.5945 on 1 procs for 1000 steps with 4000 atoms Performance: 3.662 ns/day, 6.554 hours/ns, 42.383 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.267 | 23.267 | 23.267 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10143 | 0.10143 | 0.10143 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19199 | 0.19199 | 0.19199 | 0.0 | 0.81 Other | | 0.0336 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404044 Ave neighs/atom = 351.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.155144599641, Press = -1.68167311534252 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 290.24022 -76627.891 0 -76477.863 -2162.7822 52425.807 59000 290.31658 -76629.56 0 -76479.492 677.52327 52417.197 Loop time of 20.2799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.260 ns/day, 5.633 hours/ns, 49.310 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.048 | 20.048 | 20.048 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063545 | 0.063545 | 0.063545 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 0.73 Other | | 0.02066 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404198 Ave neighs/atom = 351.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.146836590687, Press = -1.4301163921392 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 290.31658 -76629.56 0 -76479.492 677.52327 52417.197 60000 297.68589 -76627.955 0 -76474.078 -4086.8573 52431.36 Loop time of 22.2511 on 1 procs for 1000 steps with 4000 atoms Performance: 3.883 ns/day, 6.181 hours/ns, 44.942 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 | 21.99 | 21.99 | 21.99 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064919 | 0.064919 | 0.064919 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17541 | 0.17541 | 0.17541 | 0.0 | 0.79 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404112 Ave neighs/atom = 351.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.132768323419, Press = -1.87286720174161 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 297.68589 -76627.955 0 -76474.078 -4086.8573 52431.36 61000 292.7587 -76631.631 0 -76480.301 4396.009 52406.198 Loop time of 20.8677 on 1 procs for 1000 steps with 4000 atoms Performance: 4.140 ns/day, 5.797 hours/ns, 47.921 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.558 | 20.558 | 20.558 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06581 | 0.06581 | 0.06581 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19403 | 0.19403 | 0.19403 | 0.0 | 0.93 Other | | 0.04947 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404046 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156386496581, Press = -0.642834516873876 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 292.7587 -76631.631 0 -76480.301 4396.009 52406.198 62000 298.69297 -76627.77 0 -76473.372 143.75084 52419.827 Loop time of 20.5177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.211 ns/day, 5.699 hours/ns, 48.738 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.303 | 20.303 | 20.303 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05331 | 0.05331 | 0.05331 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14048 | 0.14048 | 0.14048 | 0.0 | 0.68 Other | | 0.02045 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40413e+06 ave 1.40413e+06 max 1.40413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404128 Ave neighs/atom = 351.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.189128004726, Press = -1.97105786343459 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 298.69297 -76627.77 0 -76473.372 143.75084 52419.827 63000 295.0362 -76630.316 0 -76477.809 -4143.179 52430.28 Loop time of 18.0425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.789 ns/day, 5.012 hours/ns, 55.425 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.85 | 17.85 | 17.85 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051654 | 0.051654 | 0.051654 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12005 | 0.12005 | 0.12005 | 0.0 | 0.67 Other | | 0.02054 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404070 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.194772726909, Press = -0.839947031542981 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 295.0362 -76630.316 0 -76477.809 -4143.179 52430.28 64000 285.11877 -76629.787 0 -76482.406 2003.6441 52413.429 Loop time of 20.4326 on 1 procs for 1000 steps with 4000 atoms Performance: 4.229 ns/day, 5.676 hours/ns, 48.941 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.214 | 20.214 | 20.214 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05082 | 0.05082 | 0.05082 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14752 | 0.14752 | 0.14752 | 0.0 | 0.72 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404028 Ave neighs/atom = 351.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.194640409441, Press = -1.37973961491103 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 285.11877 -76629.787 0 -76482.406 2003.6441 52413.429 65000 292.02637 -76628.143 0 -76477.191 -76.316269 52419.982 Loop time of 20.8622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.141 ns/day, 5.795 hours/ns, 47.934 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.537 | 20.537 | 20.537 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10564 | 0.10564 | 0.10564 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19973 | 0.19973 | 0.19973 | 0.0 | 0.96 Other | | 0.02019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404071 Ave neighs/atom = 351.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.1603930348, Press = -1.83953550902441 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 292.02637 -76628.143 0 -76477.191 -76.316269 52419.982 66000 288.3717 -76631.913 0 -76482.85 1015.6318 52415.232 Loop time of 17.008 on 1 procs for 1000 steps with 4000 atoms Performance: 5.080 ns/day, 4.724 hours/ns, 58.796 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 | 16.811 | 16.811 | 16.811 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051141 | 0.051141 | 0.051141 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12592 | 0.12592 | 0.12592 | 0.0 | 0.74 Other | | 0.02031 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403958 Ave neighs/atom = 350.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.145399503537, Press = -1.27284287902507 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 288.3717 -76631.913 0 -76482.85 1015.6318 52415.232 67000 297.41792 -76630.291 0 -76476.552 1584.6311 52414.634 Loop time of 19.04 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.521 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.776 | 18.776 | 18.776 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088711 | 0.088711 | 0.088711 | 0.0 | 0.47 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.14112 | 0.14112 | 0.14112 | 0.0 | 0.74 Other | | 0.03379 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404109 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.138925071543, Press = -1.46566327327775 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 297.41792 -76630.291 0 -76476.552 1584.6311 52414.634 68000 287.54278 -76630.383 0 -76481.749 -9000.0682 52443.455 Loop time of 17.3149 on 1 procs for 1000 steps with 4000 atoms Performance: 4.990 ns/day, 4.810 hours/ns, 57.754 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.089 | 17.089 | 17.089 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067005 | 0.067005 | 0.067005 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12379 | 0.12379 | 0.12379 | 0.0 | 0.71 Other | | 0.0352 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40421e+06 ave 1.40421e+06 max 1.40421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404208 Ave neighs/atom = 351.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114814823214, Press = -1.20470696531479 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 287.54278 -76630.383 0 -76481.749 -9000.0682 52443.455 69000 295.54295 -76628.717 0 -76475.948 4297.8957 52407.899 Loop time of 16.2447 on 1 procs for 1000 steps with 4000 atoms Performance: 5.319 ns/day, 4.512 hours/ns, 61.558 timesteps/s 91.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.04 | 16.04 | 16.04 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051029 | 0.051029 | 0.051029 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.82 Other | | 0.02029 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404042 Ave neighs/atom = 351.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.09508234792, Press = -0.811784107405291 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 295.54295 -76628.717 0 -76475.948 4297.8957 52407.899 70000 290.7451 -76632.15 0 -76481.861 1147.6725 52414.826 Loop time of 16.6385 on 1 procs for 1000 steps with 4000 atoms Performance: 5.193 ns/day, 4.622 hours/ns, 60.101 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.436 | 16.436 | 16.436 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062157 | 0.062157 | 0.062157 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11972 | 0.11972 | 0.11972 | 0.0 | 0.72 Other | | 0.0204 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404081 Ave neighs/atom = 351.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.083559903673, Press = -1.58672362403349 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 290.7451 -76632.15 0 -76481.861 1147.6725 52414.826 71000 298.46957 -76627.555 0 -76473.273 -2384.5007 52426.855 Loop time of 17.3908 on 1 procs for 1000 steps with 4000 atoms Performance: 4.968 ns/day, 4.831 hours/ns, 57.502 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 | 17.137 | 17.137 | 17.137 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066672 | 0.066672 | 0.066672 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15554 | 0.15554 | 0.15554 | 0.0 | 0.89 Other | | 0.03161 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404186 Ave neighs/atom = 351.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.097165289376, Press = -1.07181443651968 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 298.46957 -76627.555 0 -76473.273 -2384.5007 52426.855 72000 291.02645 -76627.981 0 -76477.546 -2476.3505 52426.667 Loop time of 17.4855 on 1 procs for 1000 steps with 4000 atoms Performance: 4.941 ns/day, 4.857 hours/ns, 57.190 timesteps/s 88.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.258 | 17.258 | 17.258 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065997 | 0.065997 | 0.065997 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13999 | 0.13999 | 0.13999 | 0.0 | 0.80 Other | | 0.02122 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403894 Ave neighs/atom = 350.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109837287197, Press = -1.39957966830456 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 291.02645 -76627.981 0 -76477.546 -2476.3505 52426.667 73000 291.28554 -76630.293 0 -76479.724 6002.5321 52402.358 Loop time of 16.7413 on 1 procs for 1000 steps with 4000 atoms Performance: 5.161 ns/day, 4.650 hours/ns, 59.732 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.539 | 16.539 | 16.539 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06281 | 0.06281 | 0.06281 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11939 | 0.11939 | 0.11939 | 0.0 | 0.71 Other | | 0.02022 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404098 Ave neighs/atom = 351.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114681877293, Press = -0.622023508551024 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 291.28554 -76630.293 0 -76479.724 6002.5321 52402.358 74000 294.52626 -76629.113 0 -76476.869 1412.6885 52415.588 Loop time of 17.3534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.979 ns/day, 4.820 hours/ns, 57.626 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 | 17.128 | 17.128 | 17.128 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078667 | 0.078667 | 0.078667 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12658 | 0.12658 | 0.12658 | 0.0 | 0.73 Other | | 0.02027 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4042e+06 ave 1.4042e+06 max 1.4042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404205 Ave neighs/atom = 351.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.086373857064, Press = -1.61776226990427 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 294.52626 -76629.113 0 -76476.869 1412.6885 52415.588 75000 295.09529 -76632.108 0 -76479.57 -2658.0965 52425.512 Loop time of 18.0023 on 1 procs for 1000 steps with 4000 atoms Performance: 4.799 ns/day, 5.001 hours/ns, 55.549 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.795 | 17.795 | 17.795 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050871 | 0.050871 | 0.050871 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13654 | 0.13654 | 0.13654 | 0.0 | 0.76 Other | | 0.01992 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404046 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.086973320055, Press = -0.931535960581533 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 295.09529 -76632.108 0 -76479.57 -2658.0965 52425.512 76000 299.10317 -76627.639 0 -76473.029 -2132.6319 52426.014 Loop time of 17.3031 on 1 procs for 1000 steps with 4000 atoms Performance: 4.993 ns/day, 4.806 hours/ns, 57.793 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.116 | 17.116 | 17.116 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049626 | 0.049626 | 0.049626 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11709 | 0.11709 | 0.11709 | 0.0 | 0.68 Other | | 0.01992 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404100 Ave neighs/atom = 351.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.110659329344, Press = -1.18953484513195 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 299.10317 -76627.639 0 -76473.029 -2132.6319 52426.014 77000 285.48005 -76629.284 0 -76481.716 2550.6601 52412.093 Loop time of 15.3997 on 1 procs for 1000 steps with 4000 atoms Performance: 5.611 ns/day, 4.278 hours/ns, 64.936 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 | 15.217 | 15.217 | 15.217 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048224 | 0.048224 | 0.048224 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1147 | 0.1147 | 0.1147 | 0.0 | 0.74 Other | | 0.02009 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404082 Ave neighs/atom = 351.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119084908608, Press = -0.814869892635542 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 285.48005 -76629.284 0 -76481.716 2550.6601 52412.093 78000 297.44567 -76630.733 0 -76476.98 460.99491 52417.535 Loop time of 15.7622 on 1 procs for 1000 steps with 4000 atoms Performance: 5.481 ns/day, 4.378 hours/ns, 63.443 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.577 | 15.577 | 15.577 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049006 | 0.049006 | 0.049006 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1159 | 0.1159 | 0.1159 | 0.0 | 0.74 Other | | 0.01976 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404089 Ave neighs/atom = 351.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122026608722, Press = -1.70899566847326 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 297.44567 -76630.733 0 -76476.98 460.99491 52417.535 79000 295.34551 -76632.594 0 -76479.927 -1708.6759 52422.728 Loop time of 15.2767 on 1 procs for 1000 steps with 4000 atoms Performance: 5.656 ns/day, 4.244 hours/ns, 65.459 timesteps/s 93.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.081 | 15.081 | 15.081 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047924 | 0.047924 | 0.047924 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12837 | 0.12837 | 0.12837 | 0.0 | 0.84 Other | | 0.01972 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404022 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12977595712, Press = -0.653951457218031 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 295.34551 -76632.594 0 -76479.927 -1708.6759 52422.728 80000 293.96534 -76626.272 0 -76474.318 3579.3103 52410.844 Loop time of 16.4464 on 1 procs for 1000 steps with 4000 atoms Performance: 5.253 ns/day, 4.568 hours/ns, 60.804 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.198 | 16.198 | 16.198 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065961 | 0.065961 | 0.065961 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14647 | 0.14647 | 0.14647 | 0.0 | 0.89 Other | | 0.03582 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40423e+06 ave 1.40423e+06 max 1.40423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404233 Ave neighs/atom = 351.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.153784291963, Press = -1.10092730635272 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 293.96534 -76626.272 0 -76474.318 3579.3103 52410.844 81000 288.94632 -76628.516 0 -76479.156 -7633.9204 52440.528 Loop time of 15.931 on 1 procs for 1000 steps with 4000 atoms Performance: 5.423 ns/day, 4.425 hours/ns, 62.771 timesteps/s 90.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.68 | 15.68 | 15.68 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060807 | 0.060807 | 0.060807 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17017 | 0.17017 | 0.17017 | 0.0 | 1.07 Other | | 0.01979 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404038 Ave neighs/atom = 351.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.137308060126, Press = -1.84398526819937 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 288.94632 -76628.516 0 -76479.156 -7633.9204 52440.528 82000 291.92451 -76629.673 0 -76478.774 -700.46629 52420.998 Loop time of 17.1587 on 1 procs for 1000 steps with 4000 atoms Performance: 5.035 ns/day, 4.766 hours/ns, 58.280 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.945 | 16.945 | 16.945 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050237 | 0.050237 | 0.050237 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14369 | 0.14369 | 0.14369 | 0.0 | 0.84 Other | | 0.01993 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404114 Ave neighs/atom = 351.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.130477983188, Press = -0.555199907593899 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 291.92451 -76629.673 0 -76478.774 -700.46629 52420.998 83000 290.79421 -76627.704 0 -76477.389 6207.3203 52402.871 Loop time of 15.8364 on 1 procs for 1000 steps with 4000 atoms Performance: 5.456 ns/day, 4.399 hours/ns, 63.146 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.638 | 15.638 | 15.638 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048707 | 0.048707 | 0.048707 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.72 Other | | 0.03532 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404082 Ave neighs/atom = 351.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.129024263734, Press = -0.860900461990276 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 290.79421 -76627.704 0 -76477.389 6207.3203 52402.871 84000 291.99882 -76632.162 0 -76481.225 158.82464 52417.561 Loop time of 16.984 on 1 procs for 1000 steps with 4000 atoms Performance: 5.087 ns/day, 4.718 hours/ns, 58.879 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 | 16.761 | 16.761 | 16.761 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048277 | 0.048277 | 0.048277 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15455 | 0.15455 | 0.15455 | 0.0 | 0.91 Other | | 0.01975 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404091 Ave neighs/atom = 351.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.148773188724, Press = -0.799397267093657 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 291.99882 -76632.162 0 -76481.225 158.82464 52417.561 85000 289.00611 -76627.294 0 -76477.903 481.22343 52418.69 Loop time of 16.1394 on 1 procs for 1000 steps with 4000 atoms Performance: 5.353 ns/day, 4.483 hours/ns, 61.960 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.942 | 15.942 | 15.942 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048509 | 0.048509 | 0.048509 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12897 | 0.12897 | 0.12897 | 0.0 | 0.80 Other | | 0.01953 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404038 Ave neighs/atom = 351.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.145584486155, Press = -1.16234223242222 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 289.00611 -76627.294 0 -76477.903 481.22343 52418.69 86000 285.69578 -76629.869 0 -76482.19 2520.4926 52411.892 Loop time of 16.4608 on 1 procs for 1000 steps with 4000 atoms Performance: 5.249 ns/day, 4.572 hours/ns, 60.751 timesteps/s 92.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.249 | 16.249 | 16.249 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051389 | 0.051389 | 0.051389 | 0.0 | 0.31 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.12399 | 0.12399 | 0.12399 | 0.0 | 0.75 Other | | 0.03607 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404119 Ave neighs/atom = 351.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.120426611732, Press = -0.936994759747133 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 285.69578 -76629.869 0 -76482.19 2520.4926 52411.892 87000 296.6173 -76631.027 0 -76477.703 -323.57962 52419.526 Loop time of 16.8676 on 1 procs for 1000 steps with 4000 atoms Performance: 5.122 ns/day, 4.685 hours/ns, 59.285 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 | 16.65 | 16.65 | 16.65 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049817 | 0.049817 | 0.049817 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13157 | 0.13157 | 0.13157 | 0.0 | 0.78 Other | | 0.03639 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40426e+06 ave 1.40426e+06 max 1.40426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404265 Ave neighs/atom = 351.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.113188086237, Press = -1.32990861592026 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 296.6173 -76631.027 0 -76477.703 -323.57962 52419.526 88000 299.65407 -76629.415 0 -76474.521 -7502.8084 52440.075 Loop time of 14.877 on 1 procs for 1000 steps with 4000 atoms Performance: 5.808 ns/day, 4.133 hours/ns, 67.218 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 | 14.693 | 14.693 | 14.693 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04894 | 0.04894 | 0.04894 | 0.0 | 0.33 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.11459 | 0.11459 | 0.11459 | 0.0 | 0.77 Other | | 0.02011 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403974 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109968997329, Press = -0.504416844464505 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 299.65407 -76629.415 0 -76474.521 -7502.8084 52440.075 89000 290.89707 -76630.108 0 -76479.74 6179.9801 52401.914 Loop time of 18.2786 on 1 procs for 1000 steps with 4000 atoms Performance: 4.727 ns/day, 5.077 hours/ns, 54.709 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.03 | 18.03 | 18.03 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054511 | 0.054511 | 0.054511 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.88 Other | | 0.03317 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403899 Ave neighs/atom = 350.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.108926259852, Press = -0.835142212612576 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 290.89707 -76630.108 0 -76479.74 6179.9801 52401.914 90000 293.51411 -76628.588 0 -76476.867 -3925.7361 52430.435 Loop time of 15.5231 on 1 procs for 1000 steps with 4000 atoms Performance: 5.566 ns/day, 4.312 hours/ns, 64.420 timesteps/s 94.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.324 | 15.324 | 15.324 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050296 | 0.050296 | 0.050296 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11728 | 0.11728 | 0.11728 | 0.0 | 0.76 Other | | 0.03193 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404145 Ave neighs/atom = 351.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116860332547, Press = -1.29295170889381 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 293.51411 -76628.588 0 -76476.867 -3925.7361 52430.435 91000 293.37024 -76631.302 0 -76479.656 2487.1702 52411.626 Loop time of 16.4693 on 1 procs for 1000 steps with 4000 atoms Performance: 5.246 ns/day, 4.575 hours/ns, 60.719 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 | 16.269 | 16.269 | 16.269 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053756 | 0.053756 | 0.053756 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12667 | 0.12667 | 0.12667 | 0.0 | 0.77 Other | | 0.02025 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404107 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111029759522, Press = -1.06308516241817 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 293.37024 -76631.302 0 -76479.656 2487.1702 52411.626 92000 293.80719 -76628.854 0 -76476.982 2824.206 52411.76 Loop time of 17.0125 on 1 procs for 1000 steps with 4000 atoms Performance: 5.079 ns/day, 4.726 hours/ns, 58.780 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.815 | 16.815 | 16.815 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05232 | 0.05232 | 0.05232 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12517 | 0.12517 | 0.12517 | 0.0 | 0.74 Other | | 0.01992 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404060 Ave neighs/atom = 351.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.120911846486, Press = -1.06831487317352 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 293.80719 -76628.854 0 -76476.982 2824.206 52411.76 93000 296.18382 -76632.241 0 -76479.14 -3017.0597 52426.381 Loop time of 18.043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.789 ns/day, 5.012 hours/ns, 55.423 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.814 | 17.814 | 17.814 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050409 | 0.050409 | 0.050409 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15832 | 0.15832 | 0.15832 | 0.0 | 0.88 Other | | 0.01988 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404109 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.118498853669, Press = -0.791306828711466 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 296.18382 -76632.241 0 -76479.14 -3017.0597 52426.381 94000 291.7291 -76628.196 0 -76477.397 3457.6797 52410.288 Loop time of 16.1328 on 1 procs for 1000 steps with 4000 atoms Performance: 5.356 ns/day, 4.481 hours/ns, 61.986 timesteps/s 96.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.929 | 15.929 | 15.929 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053582 | 0.053582 | 0.053582 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.81 Other | | 0.0205 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404183 Ave neighs/atom = 351.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.124354122355, Press = -0.850608159462088 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 291.7291 -76628.196 0 -76477.397 3457.6797 52410.288 95000 291.68841 -76629.225 0 -76478.448 1301.4024 52415.791 Loop time of 18.7436 on 1 procs for 1000 steps with 4000 atoms Performance: 4.610 ns/day, 5.207 hours/ns, 53.351 timesteps/s 84.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.454 | 18.454 | 18.454 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086144 | 0.086144 | 0.086144 | 0.0 | 0.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.79 Other | | 0.05565 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40381e+06 ave 1.40381e+06 max 1.40381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403810 Ave neighs/atom = 350.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119289368999, Press = -1.05146045602745 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 291.68841 -76629.225 0 -76478.448 1301.4024 52415.791 96000 290.38058 -76634.613 0 -76484.512 -5897.5472 52433.124 Loop time of 16.0416 on 1 procs for 1000 steps with 4000 atoms Performance: 5.386 ns/day, 4.456 hours/ns, 62.338 timesteps/s 90.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.857 | 15.857 | 15.857 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049097 | 0.049097 | 0.049097 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11543 | 0.11543 | 0.11543 | 0.0 | 0.72 Other | | 0.01973 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40419e+06 ave 1.40419e+06 max 1.40419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404190 Ave neighs/atom = 351.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.107125328584, Press = -0.892881691416671 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 290.38058 -76634.613 0 -76484.512 -5897.5472 52433.124 97000 295.81312 -76630.322 0 -76477.413 3336.9042 52409.78 Loop time of 17.3688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.974 ns/day, 4.825 hours/ns, 57.575 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.131 | 17.131 | 17.131 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070598 | 0.070598 | 0.070598 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14663 | 0.14663 | 0.14663 | 0.0 | 0.84 Other | | 0.02009 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404001 Ave neighs/atom = 351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095717577061, Press = -0.477457735813413 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 295.81312 -76630.322 0 -76477.413 3336.9042 52409.78 98000 288.03012 -76631.437 0 -76482.551 -5044.9362 52432.104 Loop time of 15.8845 on 1 procs for 1000 steps with 4000 atoms Performance: 5.439 ns/day, 4.412 hours/ns, 62.954 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.676 | 15.676 | 15.676 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054128 | 0.054128 | 0.054128 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.84 Other | | 0.02079 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404031 Ave neighs/atom = 351.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.080282307112, Press = -1.17923037788727 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 288.03012 -76631.437 0 -76482.551 -5044.9362 52432.104 99000 292.08836 -76627.613 0 -76476.629 4307.481 52408.192 Loop time of 15.7261 on 1 procs for 1000 steps with 4000 atoms Performance: 5.494 ns/day, 4.368 hours/ns, 63.588 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 | 15.526 | 15.526 | 15.526 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053088 | 0.053088 | 0.053088 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12719 | 0.12719 | 0.12719 | 0.0 | 0.81 Other | | 0.02015 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40414e+06 ave 1.40414e+06 max 1.40414e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404143 Ave neighs/atom = 351.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.078104297553, Press = -0.379511022013697 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 292.08836 -76627.613 0 -76476.629 4307.481 52408.192 100000 288.81954 -76629.44 0 -76480.145 4243.2407 52407.493 Loop time of 15.6739 on 1 procs for 1000 steps with 4000 atoms Performance: 5.512 ns/day, 4.354 hours/ns, 63.800 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.474 | 15.474 | 15.474 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052198 | 0.052198 | 0.052198 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12688 | 0.12688 | 0.12688 | 0.0 | 0.81 Other | | 0.02051 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40423e+06 ave 1.40423e+06 max 1.40423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404231 Ave neighs/atom = 351.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.065870714235, Press = -1.03612313972306 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 288.81954 -76629.44 0 -76480.145 4243.2407 52407.493 101000 293.47178 -76630.064 0 -76478.365 -5978.5682 52435.407 Loop time of 15.719 on 1 procs for 1000 steps with 4000 atoms Performance: 5.497 ns/day, 4.366 hours/ns, 63.617 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.518 | 15.518 | 15.518 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052542 | 0.052542 | 0.052542 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.81 Other | | 0.02083 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404055 Ave neighs/atom = 351.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.077784066689, Press = -1.17448675077927 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 293.47178 -76630.064 0 -76478.365 -5978.5682 52435.407 102000 293.7876 -76625.998 0 -76474.136 713.782 52418.886 Loop time of 15.4786 on 1 procs for 1000 steps with 4000 atoms Performance: 5.582 ns/day, 4.300 hours/ns, 64.605 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 | 15.281 | 15.281 | 15.281 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051919 | 0.051919 | 0.051919 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.81 Other | | 0.02037 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404113 Ave neighs/atom = 351.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.07994179201, Press = -0.558010256968549 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 293.7876 -76625.998 0 -76474.136 713.782 52418.886 103000 287.51763 -76627.804 0 -76479.183 2285.7544 52413.49 Loop time of 14.4131 on 1 procs for 1000 steps with 4000 atoms Performance: 5.995 ns/day, 4.004 hours/ns, 69.382 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.231 | 14.231 | 14.231 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048398 | 0.048398 | 0.048398 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.79 Other | | 0.01993 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404048 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.10156232053, Press = -1.4569240931668 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 287.51763 -76627.804 0 -76479.183 2285.7544 52413.49 104000 294.83137 -76626.298 0 -76473.896 -5522.6747 52435.893 Loop time of 14.4622 on 1 procs for 1000 steps with 4000 atoms Performance: 5.974 ns/day, 4.017 hours/ns, 69.146 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.279 | 14.279 | 14.279 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048276 | 0.048276 | 0.048276 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.79 Other | | 0.02032 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404045 Ave neighs/atom = 351.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.107180190332, Press = -0.831549700087296 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 294.83137 -76626.298 0 -76473.896 -5522.6747 52435.893 105000 289.69268 -76630.514 0 -76480.768 -1933.3145 52423.93 Loop time of 14.3301 on 1 procs for 1000 steps with 4000 atoms Performance: 6.029 ns/day, 3.981 hours/ns, 69.783 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.148 | 14.148 | 14.148 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04833 | 0.04833 | 0.04833 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11359 | 0.11359 | 0.11359 | 0.0 | 0.79 Other | | 0.02051 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404111 Ave neighs/atom = 351.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122295033008, Press = -0.636662705189915 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 289.69268 -76630.514 0 -76480.768 -1933.3145 52423.93 106000 297.68702 -76633.797 0 -76479.92 1938.6633 52412.122 Loop time of 14.4276 on 1 procs for 1000 steps with 4000 atoms Performance: 5.989 ns/day, 4.008 hours/ns, 69.311 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.244 | 14.244 | 14.244 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048306 | 0.048306 | 0.048306 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1146 | 0.1146 | 0.1146 | 0.0 | 0.79 Other | | 0.02056 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403935 Ave neighs/atom = 350.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.123977017344, Press = -1.09954365017976 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 297.68702 -76633.797 0 -76479.92 1938.6633 52412.122 107000 295.07532 -76631.267 0 -76478.739 -4696.6855 52431.391 Loop time of 14.4591 on 1 procs for 1000 steps with 4000 atoms Performance: 5.975 ns/day, 4.016 hours/ns, 69.161 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.274 | 14.274 | 14.274 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048776 | 0.048776 | 0.048776 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11535 | 0.11535 | 0.11535 | 0.0 | 0.80 Other | | 0.02049 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404117 Ave neighs/atom = 351.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.100924901522, Press = -0.741558153315424 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 295.07532 -76631.267 0 -76478.739 -4696.6855 52431.391 108000 294.67061 -76633.591 0 -76481.273 5393.5174 52402.662 Loop time of 14.5202 on 1 procs for 1000 steps with 4000 atoms Performance: 5.950 ns/day, 4.033 hours/ns, 68.870 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.334 | 14.334 | 14.334 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049131 | 0.049131 | 0.049131 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11653 | 0.11653 | 0.11653 | 0.0 | 0.80 Other | | 0.02046 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40426e+06 ave 1.40426e+06 max 1.40426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404255 Ave neighs/atom = 351.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.097011568068, Press = -0.410886521805072 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 294.67061 -76633.591 0 -76481.273 5393.5174 52402.662 109000 296.53019 -76627.663 0 -76474.383 -3506.5705 52429.741 Loop time of 14.2322 on 1 procs for 1000 steps with 4000 atoms Performance: 6.071 ns/day, 3.953 hours/ns, 70.263 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.053 | 14.053 | 14.053 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047504 | 0.047504 | 0.047504 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11188 | 0.11188 | 0.11188 | 0.0 | 0.79 Other | | 0.02009 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403918 Ave neighs/atom = 350.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.087720224168, Press = -0.888914962476663 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 296.53019 -76627.663 0 -76474.383 -3506.5705 52429.741 110000 293.21351 -76630.374 0 -76478.809 7026.7889 52399.563 Loop time of 14.4272 on 1 procs for 1000 steps with 4000 atoms Performance: 5.989 ns/day, 4.008 hours/ns, 69.314 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.243 | 14.243 | 14.243 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048634 | 0.048634 | 0.048634 | 0.0 | 0.34 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.1157 | 0.1157 | 0.1157 | 0.0 | 0.80 Other | | 0.02027 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40412e+06 ave 1.40412e+06 max 1.40412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404117 Ave neighs/atom = 351.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.095980890751, Press = -0.409769734227014 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 293.21351 -76630.374 0 -76478.809 7026.7889 52399.563 111000 295.90408 -76632.162 0 -76479.206 1187.6082 52414.842 Loop time of 14.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 5.993 ns/day, 4.004 hours/ns, 69.368 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.232 | 14.232 | 14.232 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048392 | 0.048392 | 0.048392 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11502 | 0.11502 | 0.11502 | 0.0 | 0.80 Other | | 0.02002 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403779 Ave neighs/atom = 350.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116304446167, Press = -1.03659753168282 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 295.90408 -76632.162 0 -76479.206 1187.6082 52414.842 112000 294.59037 -76626.307 0 -76474.03 -3027.0918 52429.034 Loop time of 14.2722 on 1 procs for 1000 steps with 4000 atoms Performance: 6.054 ns/day, 3.964 hours/ns, 70.066 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 | 14.09 | 14.09 | 14.09 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048048 | 0.048048 | 0.048048 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11374 | 0.11374 | 0.11374 | 0.0 | 0.80 Other | | 0.02018 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404111 Ave neighs/atom = 351.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.123195404185, Press = -0.67587345750949 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 294.59037 -76626.307 0 -76474.03 -3027.0918 52429.034 113000 294.28293 -76630.226 0 -76478.108 1350.2079 52415.2 Loop time of 14.2921 on 1 procs for 1000 steps with 4000 atoms Performance: 6.045 ns/day, 3.970 hours/ns, 69.969 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 | 14.11 | 14.11 | 14.11 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047953 | 0.047953 | 0.047953 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.80 Other | | 0.02045 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404076 Ave neighs/atom = 351.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116729714616, Press = -0.608057239247835 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 294.28293 -76630.226 0 -76478.108 1350.2079 52415.2 114000 290.89115 -76635.084 0 -76484.719 2335.5045 52410.24 Loop time of 14.41 on 1 procs for 1000 steps with 4000 atoms Performance: 5.996 ns/day, 4.003 hours/ns, 69.396 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.226 | 14.226 | 14.226 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048872 | 0.048872 | 0.048872 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11467 | 0.11467 | 0.11467 | 0.0 | 0.80 Other | | 0.02015 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403971 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.106437628212, Press = -0.715922026123731 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 290.89115 -76635.084 0 -76484.719 2335.5045 52410.24 115000 293.04517 -76628.24 0 -76476.761 -6059.8361 52436.399 Loop time of 14.3123 on 1 procs for 1000 steps with 4000 atoms Performance: 6.037 ns/day, 3.976 hours/ns, 69.870 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.131 | 14.131 | 14.131 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048017 | 0.048017 | 0.048017 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.79 Other | | 0.01979 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404017 Ave neighs/atom = 351.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.096064818545, Press = -1.52397124124396 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 293.04517 -76628.24 0 -76476.761 -6059.8361 52436.399 116000 296.04017 -76635.222 0 -76482.195 -6409.6764 52434.32 Loop time of 14.3099 on 1 procs for 1000 steps with 4000 atoms Performance: 6.038 ns/day, 3.975 hours/ns, 69.882 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.127 | 14.127 | 14.127 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048539 | 0.048539 | 0.048539 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11444 | 0.11444 | 0.11444 | 0.0 | 0.80 Other | | 0.02024 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404185 Ave neighs/atom = 351.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.080766580641, Press = -0.444793329730851 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 296.04017 -76635.222 0 -76482.195 -6409.6764 52434.32 117000 291.95331 -76630.605 0 -76479.691 -3103.7108 52427.202 Loop time of 14.4224 on 1 procs for 1000 steps with 4000 atoms Performance: 5.991 ns/day, 4.006 hours/ns, 69.337 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.238 | 14.238 | 14.238 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048985 | 0.048985 | 0.048985 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11538 | 0.11538 | 0.11538 | 0.0 | 0.80 Other | | 0.01986 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40427e+06 ave 1.40427e+06 max 1.40427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404269 Ave neighs/atom = 351.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.086815959953, Press = -0.745438054543836 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 291.95331 -76630.605 0 -76479.691 -3103.7108 52427.202 118000 289.86755 -76626.107 0 -76476.271 1348.0909 52416.927 Loop time of 14.3858 on 1 procs for 1000 steps with 4000 atoms Performance: 6.006 ns/day, 3.996 hours/ns, 69.513 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.204 | 14.204 | 14.204 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048501 | 0.048501 | 0.048501 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.79 Other | | 0.01965 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403933 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.097430009339, Press = -0.535952766390359 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 289.86755 -76626.107 0 -76476.271 1348.0909 52416.927 119000 290.76376 -76631.206 0 -76480.907 3798.9278 52407.936 Loop time of 14.3926 on 1 procs for 1000 steps with 4000 atoms Performance: 6.003 ns/day, 3.998 hours/ns, 69.480 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.209 | 14.209 | 14.209 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048718 | 0.048718 | 0.048718 | 0.0 | 0.34 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.11515 | 0.11515 | 0.11515 | 0.0 | 0.80 Other | | 0.02011 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404008 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.11246944129, Press = -0.808869912468941 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 290.76376 -76631.206 0 -76480.907 3798.9278 52407.936 120000 293.62199 -76628.922 0 -76477.145 694.97929 52417.503 Loop time of 14.3433 on 1 procs for 1000 steps with 4000 atoms Performance: 6.024 ns/day, 3.984 hours/ns, 69.719 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.16 | 14.16 | 14.16 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048578 | 0.048578 | 0.048578 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11494 | 0.11494 | 0.11494 | 0.0 | 0.80 Other | | 0.02001 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404061 Ave neighs/atom = 351.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119668807199, Press = -0.725443901084335 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 293.62199 -76628.922 0 -76477.145 694.97929 52417.503 121000 297.12184 -76628.599 0 -76475.014 -2558.1966 52426.695 Loop time of 14.3138 on 1 procs for 1000 steps with 4000 atoms Performance: 6.036 ns/day, 3.976 hours/ns, 69.863 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.132 | 14.132 | 14.132 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047911 | 0.047911 | 0.047911 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.79 Other | | 0.01997 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404100 Ave neighs/atom = 351.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.115594299051, Press = -0.707729077190681 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 297.12184 -76628.599 0 -76475.014 -2558.1966 52426.695 122000 293.59557 -76631.183 0 -76479.42 -876.09324 52420.827 Loop time of 14.3679 on 1 procs for 1000 steps with 4000 atoms Performance: 6.013 ns/day, 3.991 hours/ns, 69.600 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.186 | 14.186 | 14.186 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04792 | 0.04792 | 0.04792 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.79 Other | | 0.02015 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404012 Ave neighs/atom = 351.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.115145543489, Press = -0.680473458158393 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 293.59557 -76631.183 0 -76479.42 -876.09324 52420.827 123000 294.67788 -76629.367 0 -76477.045 2612.0983 52412.169 Loop time of 14.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 6.009 ns/day, 3.994 hours/ns, 69.549 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.194 | 14.194 | 14.194 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04881 | 0.04881 | 0.04881 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11505 | 0.11505 | 0.11505 | 0.0 | 0.80 Other | | 0.01995 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404082 Ave neighs/atom = 351.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109744443788, Press = -0.589234857981097 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 294.67788 -76629.367 0 -76477.045 2612.0983 52412.169 124000 291.56435 -76633.253 0 -76482.54 -2246.3624 52423.634 Loop time of 14.9926 on 1 procs for 1000 steps with 4000 atoms Performance: 5.763 ns/day, 4.165 hours/ns, 66.700 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 | 14.815 | 14.815 | 14.815 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046956 | 0.046956 | 0.046956 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11179 | 0.11179 | 0.11179 | 0.0 | 0.75 Other | | 0.01916 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40418e+06 ave 1.40418e+06 max 1.40418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404182 Ave neighs/atom = 351.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.109646150571, Press = -1.10349532292709 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 291.56435 -76633.253 0 -76482.54 -2246.3624 52423.634 125000 291.14462 -76630.263 0 -76479.767 1665.2231 52414.229 Loop time of 18.2613 on 1 procs for 1000 steps with 4000 atoms Performance: 4.731 ns/day, 5.073 hours/ns, 54.761 timesteps/s 80.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.043 | 18.043 | 18.043 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076121 | 0.076121 | 0.076121 | 0.0 | 0.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.66 Other | | 0.02027 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40421e+06 ave 1.40421e+06 max 1.40421e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404206 Ave neighs/atom = 351.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.115556275985, Press = -0.63556394324747 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 291.14462 -76630.263 0 -76479.767 1665.2231 52414.229 126000 291.53367 -76628.85 0 -76478.152 -9128.853 52444.525 Loop time of 19.2923 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.359 hours/ns, 51.834 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 | 19.004 | 19.004 | 19.004 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061927 | 0.061927 | 0.061927 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.168 | 0.168 | 0.168 | 0.0 | 0.87 Other | | 0.05816 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403957 Ave neighs/atom = 350.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119449573783, Press = -0.822274988846147 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 291.53367 -76628.85 0 -76478.152 -9128.853 52444.525 127000 290.75716 -76630.556 0 -76480.26 2729.9445 52411.213 Loop time of 19.1951 on 1 procs for 1000 steps with 4000 atoms Performance: 4.501 ns/day, 5.332 hours/ns, 52.097 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.951 | 18.951 | 18.951 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06863 | 0.06863 | 0.06863 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.74 Other | | 0.0327 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404056 Ave neighs/atom = 351.014 Neighbor list builds = 0 Dangerous builds = 0 52418.9729104979 ALL DONE Total wall time: 0:46:22