LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -17800 0 -17669.144 3204.6562 43614.21 1000 252.99197 -17659.474 0 -17528.7 -1681.9797 43922.763 Loop time of 27.3846 on 1 procs for 1000 steps with 4000 atoms Performance: 3.155 ns/day, 7.607 hours/ns, 36.517 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.159 | 27.159 | 27.159 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035972 | 0.035972 | 0.035972 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17087 | 0.17087 | 0.17087 | 0.0 | 0.62 Other | | 0.01917 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 622448 ave 622448 max 622448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622448 Ave neighs/atom = 155.612 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) = 5.798 | 5.798 | 5.798 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 252.99197 -17659.474 0 -17528.7 -1681.9797 43922.763 2000 240.72696 -17662.65 0 -17538.216 740.19017 43849.222 Loop time of 28.5501 on 1 procs for 1000 steps with 4000 atoms Performance: 3.026 ns/day, 7.931 hours/ns, 35.026 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.235 | 28.235 | 28.235 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052933 | 0.052933 | 0.052933 | 0.0 | 0.19 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21171 | 0.21171 | 0.21171 | 0.0 | 0.74 Other | | 0.05042 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8369 ave 8369 max 8369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615451 ave 615451 max 615451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615451 Ave neighs/atom = 153.863 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) = 5.798 | 5.798 | 5.798 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 240.72696 -17662.65 0 -17538.216 740.19017 43849.222 3000 261.25047 -17670.431 0 -17535.387 -556.19097 43880.257 Loop time of 31.0597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.628 hours/ns, 32.196 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.784 | 30.784 | 30.784 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067927 | 0.067927 | 0.067927 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16949 | 0.16949 | 0.16949 | 0.0 | 0.55 Other | | 0.03831 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8360 ave 8360 max 8360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616623 ave 616623 max 616623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616623 Ave neighs/atom = 154.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.798 | 5.798 | 5.798 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 261.25047 -17670.431 0 -17535.387 -556.19097 43880.257 4000 250.02473 -17663.851 0 -17534.611 -141.67609 43879.142 Loop time of 29.7493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.264 hours/ns, 33.614 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.489 | 29.489 | 29.489 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052568 | 0.052568 | 0.052568 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18002 | 0.18002 | 0.18002 | 0.0 | 0.61 Other | | 0.02748 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8356 ave 8356 max 8356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616984 ave 616984 max 616984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616984 Ave neighs/atom = 154.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.798 | 5.798 | 5.798 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 250.02473 -17663.851 0 -17534.611 -141.67609 43879.142 5000 252.49602 -17668.491 0 -17537.973 573.42386 43849.533 Loop time of 25.3016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.415 ns/day, 7.028 hours/ns, 39.523 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.01 | 25.01 | 25.01 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077829 | 0.077829 | 0.077829 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19671 | 0.19671 | 0.19671 | 0.0 | 0.78 Other | | 0.0174 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8321 ave 8321 max 8321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616045 ave 616045 max 616045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616045 Ave neighs/atom = 154.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.384221095789, Press = 168.500210198825 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.798 | 5.798 | 5.798 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 252.49602 -17668.491 0 -17537.973 573.42386 43849.533 6000 251.6605 -17663.656 0 -17533.57 -1450.736 43907.273 Loop time of 30.3738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.437 hours/ns, 32.923 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.071 | 30.071 | 30.071 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081531 | 0.081531 | 0.081531 | 0.0 | 0.27 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.20276 | 0.20276 | 0.20276 | 0.0 | 0.67 Other | | 0.01822 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616924 ave 616924 max 616924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616924 Ave neighs/atom = 154.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.789507703489, Press = -7.82327527758917 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.798 | 5.798 | 5.798 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 251.6605 -17663.656 0 -17533.57 -1450.736 43907.273 7000 248.03701 -17666.863 0 -17538.65 1949.8858 43816.154 Loop time of 27.7624 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.712 hours/ns, 36.020 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.483 | 27.483 | 27.483 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063986 | 0.063986 | 0.063986 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19695 | 0.19695 | 0.19695 | 0.0 | 0.71 Other | | 0.01869 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8324 ave 8324 max 8324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615543 ave 615543 max 615543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615543 Ave neighs/atom = 153.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994779598542, Press = -0.739370124997417 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 248.03701 -17666.863 0 -17538.65 1949.8858 43816.154 8000 255.6031 -17667.373 0 -17535.249 -2077.23 43921.29 Loop time of 27.0726 on 1 procs for 1000 steps with 4000 atoms Performance: 3.191 ns/day, 7.520 hours/ns, 36.938 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.866 | 26.866 | 26.866 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035575 | 0.035575 | 0.035575 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.56 Other | | 0.01853 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8418 ave 8418 max 8418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 617041 ave 617041 max 617041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617041 Ave neighs/atom = 154.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.999992218563, Press = 8.01334377843697 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 255.6031 -17667.373 0 -17535.249 -2077.23 43921.29 9000 252.59075 -17666.697 0 -17536.13 482.09968 43856.233 Loop time of 29.0734 on 1 procs for 1000 steps with 4000 atoms Performance: 2.972 ns/day, 8.076 hours/ns, 34.396 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.761 | 28.761 | 28.761 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067035 | 0.067035 | 0.067035 | 0.0 | 0.23 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21068 | 0.21068 | 0.21068 | 0.0 | 0.72 Other | | 0.03468 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8336 ave 8336 max 8336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615616 ave 615616 max 615616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615616 Ave neighs/atom = 153.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.293473255769, Press = -3.40743403984915 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 252.59075 -17666.697 0 -17536.13 482.09968 43856.233 10000 252.44701 -17666.228 0 -17535.735 -45.244151 43868.632 Loop time of 28.0767 on 1 procs for 1000 steps with 4000 atoms Performance: 3.077 ns/day, 7.799 hours/ns, 35.617 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.825 | 27.825 | 27.825 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088332 | 0.088332 | 0.088332 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14511 | 0.14511 | 0.14511 | 0.0 | 0.52 Other | | 0.01821 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8339 ave 8339 max 8339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616717 ave 616717 max 616717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616717 Ave neighs/atom = 154.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.364100865462, Press = 2.30840250691249 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 252.44701 -17666.228 0 -17535.735 -45.244151 43868.632 11000 246.65913 -17668.186 0 -17540.685 162.9551 43861.238 Loop time of 28.2216 on 1 procs for 1000 steps with 4000 atoms Performance: 3.061 ns/day, 7.839 hours/ns, 35.434 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.994 | 27.994 | 27.994 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047616 | 0.047616 | 0.047616 | 0.0 | 0.17 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.57 Other | | 0.01843 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616568 ave 616568 max 616568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616568 Ave neighs/atom = 154.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.040136539018, Press = -0.617913373236431 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 246.65913 -17668.186 0 -17540.685 162.9551 43861.238 12000 252.34384 -17665.882 0 -17535.443 -148.8413 43873.695 Loop time of 28.4797 on 1 procs for 1000 steps with 4000 atoms Performance: 3.034 ns/day, 7.911 hours/ns, 35.113 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.098 | 28.098 | 28.098 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10805 | 0.10805 | 0.10805 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23965 | 0.23965 | 0.23965 | 0.0 | 0.84 Other | | 0.03447 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8333 ave 8333 max 8333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616618 ave 616618 max 616618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616618 Ave neighs/atom = 154.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.940742185753, Press = 1.7971881220275 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 252.34384 -17665.882 0 -17535.443 -148.8413 43873.695 13000 257.80743 -17668.987 0 -17535.724 -191.70414 43875.582 Loop time of 28.907 on 1 procs for 1000 steps with 4000 atoms Performance: 2.989 ns/day, 8.030 hours/ns, 34.594 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.681 | 28.681 | 28.681 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036672 | 0.036672 | 0.036672 | 0.0 | 0.13 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17008 | 0.17008 | 0.17008 | 0.0 | 0.59 Other | | 0.01907 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8374 ave 8374 max 8374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616815 ave 616815 max 616815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616815 Ave neighs/atom = 154.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889352673854, Press = -1.85801987560846 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 257.80743 -17668.987 0 -17535.724 -191.70414 43875.582 14000 249.60094 -17663.652 0 -17534.631 1113.9344 43846.894 Loop time of 27.3707 on 1 procs for 1000 steps with 4000 atoms Performance: 3.157 ns/day, 7.603 hours/ns, 36.535 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.161 | 27.161 | 27.161 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047937 | 0.047937 | 0.047937 | 0.0 | 0.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 0.53 Other | | 0.01833 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8295 ave 8295 max 8295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616786 ave 616786 max 616786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616786 Ave neighs/atom = 154.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.983111607131, Press = 1.75561854271497 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 249.60094 -17663.652 0 -17534.631 1113.9344 43846.894 15000 251.0692 -17667.589 0 -17537.808 -1438.1674 43905.441 Loop time of 28.0833 on 1 procs for 1000 steps with 4000 atoms Performance: 3.077 ns/day, 7.801 hours/ns, 35.608 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.777 | 27.777 | 27.777 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075287 | 0.075287 | 0.075287 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19677 | 0.19677 | 0.19677 | 0.0 | 0.70 Other | | 0.03422 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8385 ave 8385 max 8385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616703 ave 616703 max 616703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616703 Ave neighs/atom = 154.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942323861021, Press = -1.62324710354596 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 251.0692 -17667.589 0 -17537.808 -1438.1674 43905.441 16000 255.26731 -17667.115 0 -17535.165 2243.6865 43815.199 Loop time of 27.2976 on 1 procs for 1000 steps with 4000 atoms Performance: 3.165 ns/day, 7.583 hours/ns, 36.633 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 | 27.083 | 27.083 | 27.083 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043501 | 0.043501 | 0.043501 | 0.0 | 0.16 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15229 | 0.15229 | 0.15229 | 0.0 | 0.56 Other | | 0.01832 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8331 ave 8331 max 8331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616281 ave 616281 max 616281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616281 Ave neighs/atom = 154.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952657592337, Press = 1.32169109010781 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 255.26731 -17667.115 0 -17535.165 2243.6865 43815.199 17000 256.09921 -17668.354 0 -17535.974 -2440.4635 43931.105 Loop time of 28.643 on 1 procs for 1000 steps with 4000 atoms Performance: 3.016 ns/day, 7.956 hours/ns, 34.913 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.358 | 28.358 | 28.358 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065536 | 0.065536 | 0.065536 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20093 | 0.20093 | 0.20093 | 0.0 | 0.70 Other | | 0.01883 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 617599 ave 617599 max 617599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617599 Ave neighs/atom = 154.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99382467375, Press = 0.617364573338967 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 256.09921 -17668.354 0 -17535.974 -2440.4635 43931.105 18000 257.28154 -17665.331 0 -17532.339 808.73162 43852.612 Loop time of 26.94 on 1 procs for 1000 steps with 4000 atoms Performance: 3.207 ns/day, 7.483 hours/ns, 37.119 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.711 | 26.711 | 26.711 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065215 | 0.065215 | 0.065215 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13315 | 0.13315 | 0.13315 | 0.0 | 0.49 Other | | 0.03109 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8323 ave 8323 max 8323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616003 ave 616003 max 616003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616003 Ave neighs/atom = 154.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.014912255158, Press = -0.652741839195476 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 257.28154 -17665.331 0 -17532.339 808.73162 43852.612 19000 252.59442 -17668.495 0 -17537.927 -687.18694 43884.848 Loop time of 25.6799 on 1 procs for 1000 steps with 4000 atoms Performance: 3.365 ns/day, 7.133 hours/ns, 38.941 timesteps/s 75.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.464 | 25.464 | 25.464 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055385 | 0.055385 | 0.055385 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14121 | 0.14121 | 0.14121 | 0.0 | 0.55 Other | | 0.01941 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8349 ave 8349 max 8349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616876 ave 616876 max 616876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616876 Ave neighs/atom = 154.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.999479608593, Press = 0.923050379216419 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory alloca(min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 330.4907 -17623.707 0 -17452.872 -2531.6933 44020.459 20000 327.83564 -17625.306 0 -17455.844 2723.4139 43884.644 Loop time of 28.7959 on 1 procs for 1000 steps with 4000 atoms Performance: 3.000 ns/day, 7.999 hours/ns, 34.727 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.537 | 28.537 | 28.537 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035667 | 0.035667 | 0.035667 | 0.0 | 0.12 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1758 | 0.1758 | 0.1758 | 0.0 | 0.61 Other | | 0.04764 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8386 ave 8386 max 8386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 612660 ave 612660 max 612660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612660 Ave neighs/atom = 153.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.249148922648, Press = 1.42246398677042 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 327.83564 -17625.306 0 -17455.844 2723.4139 43884.644 21000 337.4183 -17624.591 0 -17450.176 -817.71101 43975.536 Loop time of 28.6795 on 1 procs for 1000 steps with 4000 atoms Performance: 3.013 ns/day, 7.967 hours/ns, 34.868 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.402 | 28.402 | 28.402 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050476 | 0.050476 | 0.050476 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19535 | 0.19535 | 0.19535 | 0.0 | 0.68 Other | | 0.03178 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8415 ave 8415 max 8415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 614285 ave 614285 max 614285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614285 Ave neighs/atom = 153.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.121612201011, Press = -0.670710500870399 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 337.4183 -17624.591 0 -17450.176 -817.71101 43975.536 22000 329.6711 -17628.914 0 -17458.503 19.685936 43948.227 Loop time of 27.8634 on 1 procs for 1000 steps with 4000 atoms Performance: 3.101 ns/day, 7.740 hours/ns, 35.889 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.561 | 27.561 | 27.561 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069071 | 0.069071 | 0.069071 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21318 | 0.21318 | 0.21318 | 0.0 | 0.77 Other | | 0.01966 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 612983 ave 6ve 616586 max 616586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616586 Ave neighs/atom = 154.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030973831995, Press = -3.65526462747384 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 247.94321 -17668.792 0 -17540.627 -459.41691 43877.888 23000 251.69577 -17666.127 0 -17536.023 1209.7151 43840.411 Loop time of 28.857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.994 ns/day, 8.016 hours/ns, 34.654 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.55 | 28.55 | 28.55 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048848 | 0.048848 | 0.048848 | 0.0 | 0.17 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21137 | 0.21137 | 0.21137 | 0.0 | 0.73 Other | | 0.04722 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8319 ave 8319 max 8319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616575 ave 616575 max 616575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616575 Ave neighs/atom = 154.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.015749965377, Press = 2.75601724618892 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 251.69577 -17666.127 0 -17536.023 1209.7151 43840.411 24000 254.01009 -17666.914 0 -17535.613 -1360.636 43904.751 Loop time of 30.3484 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.430 hours/ns, 32.951 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.046 | 30.046 | 30.046 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064111 | 0.064111 | 0.064111 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21969 | 0.21969 | 0.21969 | 0.0 | 0.72 Other | | 0.01845 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8385 ave 8385 max 8385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 617167 ave 617167 max 617167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617167 Ave neighs/atom = 154.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.015094509661, Press = -1.41381515827571 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 254.01009 -17666.914 0 -17535.613 -1360.636 43904.751 25000 254.25162 -17666.829 0 -17535.403 1492.6239 43832.437 Loop time of 27.5042 on 1 procs for 1000 steps with 4000 atoms Performance: 3.141 ns/day, 7.640 hours/ns, 36.358 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.177 | 27.177 | 27.177 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080199 | 0.080199 | 0.080199 | 0.0 | 0.29 Output 1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16516 | 0.16516 | 0.16516 | 0.0 | 0.67 Other | | 0.01958 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 612962 ave 612962 max 612962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612962 Ave neighs/atom = 153.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.001096154684, Press = 0.21812164361948 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 335.04663 -17622.413 0 -17449.223 1777.7261 43908.32 26000 333.15784 -17622.708 0 -17450.495 -1859.0999 44004.537 Loop time of 25.1469 on 1 procs for 1000 steps with 4000 atoms Performance: 3.436 ns/day, 6.985 hours/ns, 39.766 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.933 | 24.933 | 24.933 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03462 | 0.03462 | 0.03462 | 0.0 | 0.14 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.64 Other | | 0.01879 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8415 ave 8415 max 8415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 613758 ave 613758 max 613758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613758 Ave neighs/atom = 153.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.99094897544, Press = -1.11765109805312 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 333.15784 -17622.708 0 -17450.495 -1859.0999 44004.537 27000 336.99851 -17623.68 0 -17449.482 604.6894 43940.82 Loop time of 22.1217 on 1 procs for 1000 steps with 4000 atoms Performance: 3.906 ns/day, 6.145 hours/ns, 45.205 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.915 | 21.915 | 21.915 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036074 | 0.036074 | 0.036074 | 0.0 | 0.16 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.68 Other | | 0.01941 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8392 ave 8392 max 8392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 612957 ave 612957 max 612957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612957 Ave neighs/atom = 153.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.993569107511, Press = 2.4848614471297 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 336.99851 -17623.68 0 -17449.482 604.6894 43940.82 28000 328.34133 -17622.905 0 -17453.182 476.39386 43942.976 Loop time of 21.2492 on 1 procs for 1000 steps with 4000 atoms Performance: 4.066 ns/day, 5.903 hours/ns, 47.061 timesteps/s 89.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.066 | 21.066 | 21.066 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036174 | 0.036174 | 0.036174 | 0.0 | 0.17 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12701 | 0.12701 | 0.12701 | 0.0 | 0.60 Other | | 0.01977 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8374 ave 8374 max 8374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 613774 ave 613774 max 613774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613774 Ave neighs/atom = 153.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025732401985, Press = -1.92633613237736 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 328.34133 -17622.905 0 -17453.182 476.39386 43942.976 29000 334.38081 -17620.975 0 -17448.13 -1261.8014 43992.479 Loop time of 23.9359 on 1 procs for 1000 steps with 4000 atoms Performance: 3.610 ns/day, 6.649 hours/ns, 41.778 timesteps/s 80.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.662 | 23.662 | 23.662 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067806 | 0.067806 | 0.067806 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18648 | 0.18648 | 0.18648 | 0.0 | 0.78 Other | | 0.01972 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8441 ave 8441 max 8441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 613626 ave 613626 max 613626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613626 Ave neighs/atom = 153.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.075131185228, Press = 1.89818995449922 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 334.38081 -17620.975 0 -17448.13 -1261.8014 43992.479 30000 329.15065 -17622.752 0 -17452.61 3052.4436 43875.309 Loop time of 22.1391 on 1 procs for 1000 steps with 4000 atoms Performance: 3.903 ns/day, 6.150 hours/ns, 45.169 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.94 | 21.94 | 21.94 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036759 | 0.036759 | 0.036759 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14276 | 0.14276 | 0.14276 | 0.0 | 0.64 Other | | 0.01974 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8390 ave 8390 max 8390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 612781 ave 612781 max 612781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612781 Ave neighs/atom = 153.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12320923456, Press = -0.46772481197543 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 329.15065 -17622.752 0 -17452.61 3052.4436 43875.309 31000 331.9255 -17620.138 0 -17448.562 -2388.2872 44017.082 Loop time of 19.7001 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.761 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.515 | 19.515 | 19.515 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046722 | 0.046722 | 0.046722 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12013 | 0.12013 | 0.12013 | 0.0 | 0.61 Other | | 0.01852 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8452 ave 8452 max 8452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 614504 ave 614504 max 614504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614504 Ave neighs/atom = 153.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063056924709, Press = -0.327991577447884 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 331.9255 -17620.138 0 -17448.562 -2388.2872 44017.082 32000 335.02709 -17626.338 0 -17453.159 700.88516 43933.155 Loop time of 21.9246 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.090 hours/ns, 45.611 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.713 | 21.713 | 21.713 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035422 | 0.035422 | 0.035422 | 0.0 | 0.16 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14138 | 0.14138 | 0.14138 | 0.0 | 0.64 Other | | 0.03509 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8414 ave 8414 max 8414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 612259 ave 612259 max 612259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612259 Ave neighs/atom = 153.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.089941877236, Press = 1.25426074901775 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 335.02709 -17626.338 0 -17453.159 700.88516 43933.155 33000 334.14808 -17620.911 0 -17448.187 -115.87882 43964.19 Loop time of 19.4358 on 1 procs for 1000 steps with 4000 atoms Performance: 4.445 ns/day, 5.399 hours/ns, 51.451 timesteps/s 90.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.233 | 19.233 | 19.233 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034045 | 0.034045 | 0.034045 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13663 | 0.13663 | 0.13663 | 0.0 | 0.70 Other | | 0.03221 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8381 ave 8381 max 8381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 613914 ave 613914 max 613914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613914 Ave neighs/atom = 153.478 Neighbor list but builds = 0 Dangerous builds = 0 flag: Temp = 272.929859112707, Press = -0.585921981665585 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 270.05159 -17656.011 0 -17516.419 847.72989 43868.609 34000 275.93772 -17654.585 0 -17511.949 1129.3404 43866.152 Loop time of 21.1261 on 1 procs for 1000 steps with 4000 atoms Performance: 4.090 ns/day, 5.868 hours/ns, 47.335 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.934 | 20.934 | 20.934 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034686 | 0.034686 | 0.034686 | 0.0 | 0.16 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13836 | 0.13836 | 0.13836 | 0.0 | 0.65 Other | | 0.01889 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8369 ave 8369 max 8369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615946 ave 615946 max 615946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615946 Ave neighs/atom = 153.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.966467128969, Press = 0.973510442396172 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 275.93772 -17654.585 0 -17511.949 1129.3404 43866.152 35000 272.56474 -17657.765 0 -17516.873 159.8757 43887.339 Loop time of 22.4814 on 1 procs for 1000 steps with 4000 atoms Performance: 3.843 ns/day, 6.245 hours/ns, 44.481 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.224 | 22.224 | 22.224 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068059 | 0.068059 | 0.068059 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17054 | 0.17054 | 0.17054 | 0.0 | 0.76 Other | | 0.01898 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8370 ave 8370 max 8370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615883 ave 615883 max 615883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615883 Ave neighs/atom = 153.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9509072465, Press = 1.55723017511738 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 272.56474 -17657.765 0 -17516.873 159.8757 43887.339 36000 269.30991 -17654.837 0 -17515.627 -1864.8931 43938.055 Loop time of 20.1314 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.674 timesteps/s 88.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.929 | 19.929 | 19.929 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034201 | 0.034201 | 0.034201 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.74 Other | | 0.01827 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8397 ave 8397 max 8397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615715 ave 615715 max 615715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615715 Ave neighs/atom = 153.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.929180278048, Press = 0.85835673449535 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 269.30991 -17654.837 0 -17515.627 -1864.8931 43938.055 37000 279.13114 -17654.88 0 -17510.594 -2195.271 43949.962 Loop time of 22.1257 on 1 procs for 1000 steps with 4000 atoms Performance: 3.905 ns/day, 6.146 hours/ns, 45.196 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 | 21.861 | 21.861 | 21.861 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054871 | 0.054871 | 0.054871 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17872 | 0.17872 | 0.17872 | 0.0 | 0.81 Other | | 0.03145 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310 ave 8310 max 8310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615069 ave 615069 max 615069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615069 Ave neighs/atom = 153.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922827309454, Press = -2.08348189216747 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 279.13114 -17654.88 0 -17510.594 -2195.271 43949.962 38000 272.13782 -17655.271 0 -17514.6 926.62721 43867.524 Loop time of 20.9586 on 1 procs for 1000 steps with 4000 atoms Performance: 4.122 ns/day, 5.822 hours/ns, 47.713 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.774 | 20.774 | 20.774 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035954 | 0.035954 | 0.035954 | 0.0 | 0.17 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12931 | 0.12931 | 0.12931 | 0.0 | 0.62 Other | | 0.01934 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8342 ave 8342 max 8342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 614839 ave 614839 max 614839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614839 Ave neighs/atom = 153.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939852268611, Press = -0.561672676516587 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 272.13782 -17655.271 0 -17514.6 926.62721 43867.524 39000 277.04373 -17655.904 0 -17512.697 701.64347 43874.655 Loop time of 18.7845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.218 hours/ns, 53.235 timesteps/s 92.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.615 | 18.615 | 18.615 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034035 | 0.034035 | 0.034035 | 0.0 | 0.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11726 | 0.11726 | 0.11726 | 0.0 | 0.62 Other | | 0.01806 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8365 ave 8365 max 8365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615845 ave 615845 max 615845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615845 Ave neighs/atom = 153.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.997150502306, Press = 0.554221531188704 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 277.04373 -17655.904 0 -17512.697 701.64347 43874.655 40000 272.08059 -17658.237 0 -17517.595 449.28542 43875.113 Loop time of 19.0119 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.281 hours/ns, 52.599 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.828 | 18.828 | 18.828 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033199 | 0.033199 | 0.033199 | 0.0 | 0.17 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11612 | 0.11612 | 0.11612 | 0.0 | 0.61 Other | | 0.03412 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615708 ave 615708 max 615708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615708 Ave neighs/atom = 153.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.98172377893, Press = 1.02980284373009 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 272.08059 -17658.237 0 -17517.595 449.28542 43875.113 41000 274.0039 -17657.079 0 -17515.443 -832.70102 43910.621 Loop time of 18.9947 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.646 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.813 | 18.813 | 18.813 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03535 | 0.03535 | 0.03535 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.67 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8333 ave 8333 max 8333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615881 ave 615881 max 615881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615881 Ave neighs/atom = 153.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.99266535485, Press = 1.21769524359449 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 274.0039 -17657.079 0 -17515.443 -832.70102 43910.621 42000 274.21665 -17656.046 0 -17514.3 -2390.6973 43953.48 Loop time of 20.6487 on 1 procs for 1000 steps with 4000 atoms Performance: 4.184 ns/day, 5.736 hours/ns, 48.429 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.471 | 20.471 | 20.471 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035365 | 0.035365 | 0.035365 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12386 | 0.12386 | 0.12386 | 0.0 | 0.60 Other | | 0.01866 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615612 ave 615612 max 615612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615612 Ave neighs/atom = 153.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9494908897, Press = -0.0334933629837094 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 274.21665 -17656.046 0 -17514.3 -2390.6973 43953.48 43000 267.80052 -17657.167 0 -17518.738 -346.62742 43896.343 Loop time of 20.9464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.125 ns/day, 5.818 hours/ns, 47.741 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 | 20.737 | 20.737 | 20.737 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035011 | 0.035011 | 0.035011 | 0.0 | 0.17 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15612 | 0.15612 | 0.15612 | 0.0 | 0.75 Other | | 0.01873 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8336 ave 8336 max 8336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 614878 ave 614878 max 614878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614878 Ave neighs/atom = 153.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943409030859, Press = -1.11043714269287 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 267.80052 -17657.167 0 -17518.738 -346.62742 43896.343 44000 274.64442 -17655.36 0 -17513.393 1731.6205 43850.284 Loop time of 19.3152 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.773 timesteps/s 93.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.14 | 19.14 | 19.14 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034512 | 0.034512 | 0.034512 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12207 | 0.12207 | 0.12207 | 0.0 | 0.63 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8345 ave 8345 max 8345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615454 ave 615454 max 615454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615454 Ave neighs/atom = 153.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.93955406804, Press = 0.0166465894185628 Setting up Verlet run ... Unit yle : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 328.03928 -17627.074 0 -17457.507 428.36748 43937.95 45000 333.27246 -17623.804 0 -17451.532 306.85409 43948.473 Loop time of 21.0555 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.849 hours/ns, 47.493 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 | 20.805 | 20.805 | 20.805 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051071 | 0.051071 | 0.051071 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18106 | 0.18106 | 0.18106 | 0.0 | 0.86 Other | | 0.01875 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8428 ave 8428 max 8428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 613908 ave 613908 max 613908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613908 Ave neighs/atom = 153.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.157344807767, Press = -0.347327484473907 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 333.27246 -17623.804 0 -17451.532 306.85409 43948.473 46000 340.72952 -17624.893 0 -17448.766 -575.30874 43971.196 Loop time of 18.9849 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.274 hours/ns, 52.673 timesteps/s 95.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.807 | 18.807 | 18.807 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035134 | 0.035134 | 0.035134 | 0.0 | 0.19 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.65 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 613583 ave 613583 max 613583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613583 Ave neighs/atom = 153.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158640597895, Press = 0.47968425075018 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 340.72952 -17624.893 0 -17448.766 -575.30874 43971.196 47000 334.96648 -17621.915 0 -17448.768 645.34887 43940.949 Loop time of 20.824 on 1 procs for 1000 steps with 4000 atoms Performance: 4.149 ns/day, 5.784 hours/ns, 48.021 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.636 | 20.636 | 20.636 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036561 | 0.036561 | 0.036561 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13165 | 0.13165 | 0.13165 | 0.0 | 0.63 Other | | 0.01956 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8369 ave 8369 max 8369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 613266 ave 613266 max 613266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613266 Ave neighs/atom = 153.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134957206125, Press = 0.295040357697439 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 334.96648 -17621.915 0 -17448.768 645.34887 43940.949 48000 333.59092 -17620.34 0 -17447.903 -862.64559 43980.456 Loop time of 19.7189 on 1 procs for 1000 steps with 4000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.713 timesteps/s 91.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.542 | 19.542 | 19.542 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034725 | 0.034725 | 0.034725 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12305 | 0.12305 | 0.12305 | 0.0 | 0.62 Other | | 0.01873 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8399 ave 8399 max 8399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 613962 ave 613962 max 613962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613962 Ave neighs/atom = 153.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.130950859142, Press = -0.301231295466653 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 333.59092 -17620.34 0 -17447.903 -862.64559 43980.456 49000 338.71605 -17623.769 0 -17448.682 533.00985 43942.483 Loop time of 20.6374 on 1 procs for 1000 steps with 4000 atoms Performance: 4.187 ns/day, 5.733 hours/ns, 48.456 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.443 | 20.443 | 20.443 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035318 | 0.035318 | 0.035318 | 0.0 | 0.17 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14041 | 0.14041 | 0.14041 | 0.0 | 0.68 Other | | 0.01879 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8417 ave 8417 max 8417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 612629 ave 612629 max 612629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612629 Ave neighs/atom = 153.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.135609896212, Press = 1.14784196206378 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 338.71605 -17623.769 0 -17448.682 533.00985 43942.483 50000 343.7329 -17626.562 0 -17448.883 315.20248 43947.889 Loop time of 18.6701 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.562 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.484 | 18.484 | 18.484 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036813 | 0.036813 | 0.036813 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12947 | 0.12947 | 0.12947 | 0.0 | 0.69 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8417 ave 8417 max 8417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 613416 ave 613416 max 613416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613416 Ave neighs/atom = 153.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.194395272855, Press = -1.39445514199946 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 343.7329 -17626.562 0 -17448.883 315.20248 43947.889 51000 333.07121 -17623.366 0 -17451.198 -1719.7429 43998.725 Loop time of 18.8997 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.250 hours/ns, 52.911 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.713 | 18.713 | 18.713 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036424 | 0.036424 | 0.036424 | 0.0 | 0.19 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.69 Other | | 0.02004 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8391 ave 8391 max 8391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 613515 ave 613515 max 613515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613515 Ave neighs/atom = 153.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.204092042112, Press = 1.03741903778148 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.799 | 5.799 | 5.799 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 333.07121 -17623.366 0 -17451.198 -1719.7429 43998.725 52000 333.83445 -17622.509 0 -17449.946 2021.0057 43905.89 Loop time of 18.8457 on 1 procs for 1000 steps with 4000 atoms Performance: 4.585 ns/day, 5.235 hours/ns, 53.062 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037334 | 0.037334 | 0.037334 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13127 | 0.13127 | 0.13127 | 0.0 | 0.70 Other | | 0.02002 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 612841 ave 612841 max 612841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612841 Ave neighs/atom = 153.21 Neighbor list builds = 0 Dangerous builds = 0 43956.3639439543 ALL DONE Total wall time: 0:20:59