LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 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 = 6.42745 ghost atom cutoff = 6.42745 binsize = 3.21373, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -14077.412 0 -13925.88 3427.3248 47241.637 1000 307.20864 -13924.633 0 -13765.833 828.07451 48207.176 Loop time of 7.88979 on 1 procs for 1000 steps with 4000 atoms Performance: 10.951 ns/day, 2.192 hours/ns, 126.746 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6843 | 7.6843 | 7.6843 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029582 | 0.029582 | 0.029582 | 0.0 | 0.37 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15399 | 0.15399 | 0.15399 | 0.0 | 1.95 Other | | 0.02185 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202688 ave 202688 max 202688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202688 Ave neighs/atom = 50.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 307.20864 -13924.633 0 -13765.833 828.07451 48207.176 2000 287.89038 -13926.833 0 -13778.019 2715.51 48127.899 Loop time of 10.1913 on 1 procs for 1000 steps with 4000 atoms Performance: 8.478 ns/day, 2.831 hours/ns, 98.123 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 | 9.8202 | 9.8202 | 9.8202 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094148 | 0.094148 | 0.094148 | 0.0 | 0.92 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25523 | 0.25523 | 0.25523 | 0.0 | 2.50 Other | | 0.02169 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202665 ave 202665 max 202665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202665 Ave neighs/atom = 50.6662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 287.89038 -13926.833 0 -13778.019 2715.51 48127.899 3000 290.31666 -13925.959 0 -13775.891 625.668 48200.012 Loop time of 8.92377 on 1 procs for 1000 steps with 4000 atoms Performance: 9.682 ns/day, 2.479 hours/ns, 112.060 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown:n: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4155 | 9.4155 | 9.4155 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092017 | 0.092017 | 0.092017 | 0.0 | 0.94 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.24526 | 0.24526 | 0.24526 | 0.0 | 2.51 Other | | 0.03696 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202506 ave 202506 max 202506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202506 Ave neighs/atom = 50.6265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 311.0149 -13915.281 0 -13754.514 758.08497 48259.462 4000 317.09581 -13919.329 0 -13755.418 486.55132 48248.283 Loop time of 9.15749 on 1 procs for 1000 steps with 4000 atoms Performance: 9.435 ns/day, 2.544 hours/ns, 109.200 timesteps/s 51.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8297 | 8.8297 | 8.8297 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061133 | 0.061133 | 0.061133 | 0.0 | 0.67 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.22794 | 0.22794 | 0.22794 | 0.0 | 2.49 Other | | 0.03865 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202385 ave 202385 max 202385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202385 Ave neighs/atom = 50.5962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 317.09581 -13919.329 0 -13755.418 486.55132 48248.283 5000 308.20502 -13915.156 0 -13755.841 -324.49624 48293.35 Loop time of 9.40393 on 1 procs for 1000 steps with 4000 atoms Performance: 9.188 ns/day, 2.612 hours/ns, 106.339 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.115 | 9.115 | 9.115 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037729 | 0.037729 | 0.037729 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21158 | 0.21158 | 0.21158 | 0.0 | 2.25 Other | | 0.03958 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202497 ave 202497 max 202497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202497 Ave neighs/atom = 50.6243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.472183162668, Press = 231.054371790147 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 308.20502 -13915.156 0 -13755.841 -324.49624 48293.35 6000 312.40267 -13914.78 0 -13753.295 1412.8289 48243.838 Loop time of 9.41973 on 1 procs for 1000 steps with 4000 atoms Performance: 9.172 ns/day, 2.617 hours/ns, 106.160 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 | 9.0455 | 9.0455 | 9.0455 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045994 | 0.045994 | 0.045994 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25136 | 0.25136 | 0.25136 | 0.0 | 2.67 Other | | 0.07683 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202328 ave 202328 max 202328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202328 Ave neighs/atom = 50.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.78881424098, Press = 44.2912124963714 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 312.40267 -13914.78 0 -13753.295 1412.8289 48243.838 7000 317.04035 -13920.464 0 -13756.582 683.95827 48237.46 Loop time of 8.36447 on 1 procs for 1000 steps with 4000 atoms Performance: 10.329 ns/day, 2.323 hours/ns, 119.553 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1029 | 8.1029 | 8.1029 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031115 | 0.031115 | 0.031115 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2078 | 0.2078 | 0.2078 | 0.0 | 2.48 Other | | 0.02267 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202467 ave 202467 max 202467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202467 Ave neighs/atom = 50.6168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.175783439162, Press = -11.786819340959 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 317.04035 -13920.464 0 -13756.582 683.95827 48237.46 8000 315.50325 -13916.909 0 -13753.821 -1822.1121 48328.036 Loop time of 8.22164 on 1 procs for 1000 steps with 4000 atoms Performance: 10.509 ns/day, 2.284 hours/ns, 121.630 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9137 | 7.9137 | 7.9137 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070275 | 0.070275 | 0.070275 | 0.0 | 0.85 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21154 | 0.21154 | 0.21154 | 0.0 | 2.57 Other | | 0.02612 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202568 ave 202568 max 202568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202568 Ave neighs/atom = 50.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976186140332, Press = -3.51780008463203 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 315.50325 -13916.909 0 -13753.821 -1822.1121 48328.036 9000 309.55898 -13916.857 0 -13756.842 1818.5778 48217.426 Loop time of 7.65032 on 1 procs for 1000 steps with 4000 atoms Performance: 11.294 ns/day, 2.125 hours/ns, 130.713 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3305 | 7.3305 | 7.3305 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068388 | 0.068388 | 0.068388 | 0.0 | 0.89 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20862 | 0.20862 | 0.20862 | 0.0 | 2.73 Other | | 0.04275 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202150 ave 202150 max 202150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202150 Ave neighs/atom = 50.5375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872744690767, Press = 5.18405853962656 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 309.55898 -13916.857 0 -13756.842 1818.5778 48217.426 10000 312.14099 -13913.354 0 -13752.005 576.19677 48276.749 Loop time of 5.677 on 1 procs for 1000 steps with 4000 atoms Performance: 15.219 ns/day, 1.577 hours/ns, 176.149 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4709 | 5.4709 | 5.4709 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036591 | 0.036591 | 0.036591 | 0.0 | 0.64 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14828 | 0.14828 | 0.14828 | 0.0 | 2.61 Other | | 0.02123 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202595 ave 202595 max 202595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202595 Ave neighs/atom = 50.6487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.816458786757, Press = 0.909756412353757 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 312.14099 -13913.354 0 -13752.005 576.19677 48276.749 11000 309.60698 -13916.506 0 -13756.467 -1530.3625 48316.786 Loop time of 7.53591 on 1 procs for 1000 steps with 4000 atoms Performance: 11.465 ns/day, 2.093 hours/ns, 132.698 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2701 | 7.2701 | 7.2701 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026721 | 0.026721 | 0.026721 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.22014 | 0.22014 | 0.22014 | 0.0 | 2.92 Other | | 0.01895 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202664 ave 202664 max 202664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202664 Ave neighs/atom = 50.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.628452543538, Press = -3.05447003024451 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 293.00624 -13927.869 0 -13776.411 82.910888 48212.061 12000 286.23857 -13929.247 0 -13781.287 -1405.5512 48250.844 Loop time of 6.52754 on 1 procs for 1000 steps with 4000 atoms Performance: 13.236 ns/day, 1.813 hours/ns, 153.197 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2768 | 6.2768 | 6.2768 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025551 | 0.025551 | 0.025551 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18808 | 0.18808 | 0.18808 | 0.0 | 2.88 Other | | 0.03714 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202746 ave 202746 max 202746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202746 Ave neighs/atom = 50.6865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.591773297138, Press = -8.04812291446936 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 286.23857 -13929.247 0 -13781.287 -1405.5512 48250.844 13000 292.14815 -13926.376 0 -13775.361 -693.60276 48247.513 Loop time of 5.99785 on 1 procs for 1000 steps with 4000 atoms Performance: 14.405 ns/day, 1.666 hours/ns, 166.727 timesteps/s 77.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.769 | 5.769 | 5.769 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18584 | 0.18584 | 0.18584 | 0.0 | 3.10 Other | | 0.01762 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202564 ave 202564 max 202564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202564 Ave neighs/atom = 50.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.482394016584, Press = -2.71326663387088 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 292.14815 -13926.376 0 -13775.361 -693.60276 48247.513 14000 289.40845 -13927.728 0 -13778.129 292.46926 48208.54 Loop time of 6.94941 on 1 procs for 1000 steps with 4000 atoms Performance: 12.433 ns/day, 1.930 hours/ns, 143.897 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 | 6.7458 | 6.7458 | 6.7458 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027628 | 0.027628 | 0.027628 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 2.15 Other | | 0.02657 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202623 ave 202623 max 202623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202623 Ave neighs/atom = 50.6557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.480159177928, Press = -1.04622917714963 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 289.40845 -13927.728 0 -13778.129 292.46926 48208.54 15000 292.44369 -13927.253 0 -13776.086 -1996.0523 48279.693 Loop time of 6.69486 on 1 procs for 1000 steps with 4000 atoms Performance: 12.905 ns/day, 1.860 hours/ns, 149.368 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4659 | 6.4659 | 6.4659 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026531 | 0.026531 | 0.026531 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18419 | 0.18419 | 0.18419 | 0.0 | 2.75 Other | | 0.01822 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202585 ave 202585 max 202585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202585 Ave neighs/atom = 50.6463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.741373130774, Press = -2.65483777084571 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 292.44369 -13927.253 0 -13776.086 -1996.0523 48279.693 16000 296.554 -13927.026 0 -13773.734 -3133.6067 48313.704 Loop time of 7.89513 on 1 procs for 1000 steps with 4000 atoms Performance: 10.943 ns/day, 2.193 hours/ns, 126.660 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6243 | 7.6243 | 7.6243 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.22687 | 0.22687 | 0.22687 | 0.0 | 2.87 Other | | 0.01793 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202687 ave 202687 max 202687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202687 Ave neighs/atom = 50.6718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821885296729, Press = -3.6865300382729 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 296.554 -13927.026 0 -13773.734 -3133.6067 48313.704 17000 292.61024 -13924.516 0 -13773.262 614.71536 48212.639 Loop time of 8.45517 on 1 procs for 1000 steps with 4000 atoms Performance: 10.219 ns/day, 2.349 hours/ns, 118.271 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0543 | 8.0543 | 8.0543 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077373 | 0.077373 | 0.077373 | 0.0 | 0.92 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.3054 | 0.3054 | 0.3054 | 0.0 | 3.61 Other | | 0.0181 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202577 ave 202577 max 202577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202577 Ave neighs/atom = 50.6442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.017603257082, Press = 0.506326867530821 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 292.61024 -13924.516 0 -13773.262 614.71536 48212.639 18000 299.27115 -13927.611 0 -13772.915 -79.983925 48219.115 Loop time of 8.66432 on 1 procs for 1000 steps with 4000 atoms Performance: 9.972 ns/day, 2.407 hours/ns, 115.416 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3086 | 8.3086 | 8.3086 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070823 | 0.070823 | 0.070823 | 0.0 | 0.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.25184 | 0.25184 | 0.25184 | 0.0 | 2.91 Other | | 0.03303 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202671 ave 202671 max 202671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202671 Ave neighs/atom = 50.6677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.966721735081, Press = -4.06207578407356 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 299.27115 -13927.611 0 -13772.915 -79.983925 48219.115 19000 285.63572 -13927.022 0 -13779.374 -168.41102 48225.774 Loop time of 7.6011 on 1 procs for 1000 steps with 4000 atoms Performance: 11.367 ns/day, 2.111 hours/ns, 131.560 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2832 | 7.2832 | 7.2832 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043459 | 0.043459 | 0.043459 | 0.0 | 0.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24169 | 0.24169 | 0.24169 | 0.0 | 3.18 Other | | 0.03269 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202830 ave 202830 max 202830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202830 Ave neighs/atom = 50.7075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.023022624469, Press = -3.9725221793743 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 285.63572 -13927.022 0 -13779.374 -168.41102 48225.774 20000 291.90142 -13927.463 0 -13776.576 -931.169 48244.081 Loop time of 7.76078 on 1 procs for 1000 steps with 4000 atoms Performance: 11.133 ns/day, 2.156 hours/ns, 128.853 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4821 | 7.4821 | 7.4821 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054121 | 0.054121 | 0.054121 | 0.0 | 0.70 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.20727 | 0.20727 | 0.20727 | 0.0 | 2.67 Other | | 0.01731 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202523 ave 202523 max 202523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202523 Ave neighs/atom = 50.6307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.10266162434, Press = -4.62002271859152 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 291.90142 -13927.463 0 -13776.576 -931.169 48244.081 21000 291.82983 -13926.445 0 -13775.594 -595.31892 48240.777 Loop time of 7.03169 on 1 procs for 1000 steps with 4000 atoms Performance: 12.287 ns/day, 1.953 hours/ns, 142.213 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8053 | 6.8053 | 6.8053 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024782 | 0.024782 | 0.024782 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17202 | 0.17202 | 0.17202 | 0.0 | 2.45 Other | | 0.02956 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202663 ave 202663 max 202663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202663 Ave neighs/atom = 50.6658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.072645290714, Press = -3.44781095820721 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 291.82983 -13926.445 0 -13775.594 -595.31892 48240.777 22000 290.38966 -13931.637 0 -13781.531 -1478.9633 48241.778 Loop time of 8.49241 on 1 procs for 1000 steps with 4000 atoms Performance: 10.174 ns/day, 2.359 hours/ns, 117.752 timesteps/s 56.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.177 | 8.177 | 8.177 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077968 | 0.077968 | 0.077968 | 0.0 | 0.92 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.2207 | 0.2207 | 0.2207 | 0.0 | 2.60 Other | | 0.01672 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202628 ave 202628 max 202628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202628 Ave neighs/atom = 50.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090218258827, Press = -0.858374654026229 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 290.38966 -13931.637 0 -13781.531 -1478.9633 48241.778 23000 292.40121 -13926.224 0 -13775.079 292.41042 48216.477 Loop time of 7.68587 on 1 procs for 1000 steps with 4000 atoms Performance: 11.241 ns/day, 2.135 hours/ns, 130.109 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4421 | 7.4421 | 7.4421 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049998 | 0.049998 | 0.049998 | 0.0 | 0.65 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 2.10 Other | | 0.03222 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202710 ave 202710 max 202710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202710 Ave neighs/atom = 50.6775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.056332402913, Press = -1.75971979491588 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 292.40121 -13926.224 0 -13775.079 292.41042 48216.477 24000 290.72079 -13928.73 0 -13778.454 1522.4425 48170.227 Loop time of 6.80367 on 1 procs for 1000 steps with 4000 atoms Performance: 12.699 ns/day, 1.890 hours/ns, 146.979 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5904 | 6.5904 | 6.5904 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049434 | 0.049434 | 0.049434 | 0.0 | 0.73 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13137 | 0.13137 | 0.13137 | 0.0 | 1.93 Other | | 0.03247 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202627 ave 202627 max 202627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202627 Ave neighs/atom = 50.6568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.072035987146, Press = -1.85533750524396 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 290.72079 -13928.73 0 -13778.454 1522.4425 48170.227 25000 296.98598 -13926.442 0 -13772.926 102.04179 48218.969 Loop time of 7.13728 on 1 procs for 1000 steps with 4000 atoms Performance: 12.105 ns/day, 1.983 hours/ns, 140.109 timesteps/s 73.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9304 | 6.9304 | 6.9304 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027289 | 0.027289 | 0.027289 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 2.27 Other | | 0.01789 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202797 ave 202797 max 202797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202797 Ave neighs/atom = 50.6992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.155314812276, Press = -2.40287690876723 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 296.98598 -13926.442 0 -13772.926 102.04179 48218.969 26000 291.21583 -13928.477 0 -13777.945 -1451.5327 48255.234 Loop time of 7.11057 on 1 procs for 1000 steps with 4000 atoms Performance: 12.151 ns/day, 1.975 hours/ns, 140.636 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8874 | 6.8874 | 6.8874 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026965 | 0.026965 | 0.026965 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16164 | 0.16164 | 0.16164 | 0.0 | 2.27 Other | | 0.03454 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202569 ave 202569 max 202569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202569 Ave neighs/atom = 50.6422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.230188217243, Press = -1.94812429416021 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 291.21583 -13928.477 0 -13777.945 -1451.5327 48255.234 27000 297.24419 -13924.45 0 -13770.801 -3670.8462 48347.431 Loop time of 7.13546 on 1 procs for 1000 steps with 4000 atoms Performance: 12.109 ns/day, 1.982 hours/ns, 140.145 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8753 | 6.8753 | 6.8753 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037635 | 0.037635 | 0.037635 | 0.0 | 0.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18945 | 0.18945 | 0.18945 | 0.0 | 2.66 Other | | 0.03308 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202752 ave 202752 max 202752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202752 Ave neighs/atom = 50.688 Neighbor list builds = 0 Dangerous builds = 0 48217.1302863563 ALL DONE Total wall time: 0:03:28 7386531000305 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 251.45304 -13949.336 0 -13819.357 1822.2939 48036.746 28000 250.823 -13948.339 0 -13818.686 348.14884 48085.118 Loop time of 8.26552 on 1 procs for 1000 steps with 4000 atoms Performance: 10.453 ns/day, 2.296 hours/ns, 120.985 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 | 8.0078 | 8.0078 | 8.0078 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046928 | 0.046928 | 0.046928 | 0.0 | 0.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18351 | 0.18351 | 0.18351 | 0.0 | 2.22 Other | | 0.02724 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203302 ave 203302 max 203302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203302 Ave neighs/atom = 50.8255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887398398607, Press = 1.41388869645344 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 250.823 -13948.339 0 -13818.686 348.14884 48085.118 29000 251.82657 -13948.093 0 -13817.921 -696.98463 48116.442 Loop time of 7.46882 on 1 procs for 1000 steps with 4000 atoms Performance: 11.568 ns/day, 2.075 hours/ns, 133.890 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1735 | 7.1735 | 7.1735 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041914 | 0.041914 | 0.041914 | 0.0 | 0.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23515 | 0.23515 | 0.23515 | 0.0 | 3.15 Other | | 0.01825 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203153 ave 203153 max 203153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203153 Ave neighs/atom = 50.7882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.833490719829, Press = -0.862543973884691 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 251.82657 -13948.093 0 -13817.921 -696.98463 48116.442 30000 249.66942 -13948.748 0 -13819.691 27.659708 48091.419 Loop time of 5.91147 on 1 procs for 1000 steps with 4000 atoms Performance: 14.616 ns/day, 1.642 hours/ns, 169.163 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7041 | 5.7041 | 5.7041 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035308 | 0.035308 | 0.035308 | 0.0 | 0.60 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13898 | 0.13898 | 0.13898 | 0.0 | 2.35 Other | | 0.03303 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203127 ave 203127 max 203127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203127 Ave neighs/atom = 50.7818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868518763998, Press = -2.05496909380884 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 249.66942 -13948.748 0 -13819.691 27.659708 48091.419 31000 256.62192 -13948.21 0 -13815.559 248.56544 48093.059 Loop time of 4.6545 on 1 procs for 1000 steps with 4000 atoms Performance: 18.563 ns/day, 1.293 hours/ns, 214.846 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4978 | 4.4978 | 4.4978 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 0.53 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11442 | 0.11442 | 0.11442 | 0.0 | 2.46 Other | | 0.01771 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203361 ave 203361 max 203361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203361 Ave neighs/atom = 50.8402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943745395323, Press = -0.166883686449223 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 256.62192 -13948.21 0 -13815.559 248.56544 48093.059 32000 246.93184 -13947.614 0 -13819.972 -2395.3754 48165.753 Loop time of 4.63868 on 1 procs for 1000 steps with 4000 atoms Performance: 18.626 ns/day, 1.289 hours/ns, 215.578 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 | 4.479 | 4.479 | 4.479 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025197 | 0.025197 | 0.025197 | 0.0 | 0.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1164 | 0.1164 | 0.1164 | 0.0 | 2.51 Other | | 0.01811 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203044 ave 203044 max 203044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203044 Ave neighs/atom = 50.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963419968036, Press = -0.270055693857344 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 246.93184 -13947.614 0 -13819.972 -2395.3754 48165.753 33000 254.73234 -13948.228 0 -13816.554 -116.0675 48104.08 Loop time of 5.77953 on 1 procs for 1000 steps with 4000 atoms Performance: 14.949 ns/day, 1.605 hours/ns, 173.024 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 | 5.5639 | 5.5639 | 5.5639 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024974 | 0.024974 | 0.024974 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17339 | 0.17339 | 0.17339 | 0.0 | 3.00 Other | | 0.01727 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203213 ave 203213 max 203213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203213 Ave neighs/atom = 50.8032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938806107317, Press = -1.9202046574078 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 254.73234 -13948.228 0 -13816.554 -116.0675 48104.08 34000 249.2303 -13950.832 0 -13822.002 -177.62664 48084.435 Loop time of 6.08294 on 1 procs for 1000 steps with 4000 atoms Performance: 14.204 ns/day, 1.690 hours/ns, 164.394 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8483 | 5.8483 | 5.8483 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043078 | 0.043078 | 0.043078 | 0.0 | 0.71 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17316 | 0.17316 | 0.17316 | 0.0 | 2.85 Other | | 0.01839 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203029 ave 203029 max 203029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203029 Ave neighs/atom = 50.7572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900306528874, Press = 0.32104969892068 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 249.2303 -13950.832 0 -13822.002 -177.62664 48084.435 35000 253.6808 -13949.632 0 -13818.502 -1315.7141 48127.65 Loop time of 7.04548 on 1 procs for 1000 steps with 4000 atoms Performance: 12.263 ns/day, 1.957 hours/ns, 141.935 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8609 | 6.8609 | 6.8609 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025069 | 0.025069 | 0.025069 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14122 | 0.14122 | 0.14122 | 0.0 | 2.00 Other | | 0.01825 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203265 ave 203265 max 203265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203265 Ave neighs/atom = 50.8162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908670790154, Press = -2.00000560352219 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 253.6808 -13949.632 0 -13818.502 -1315.7141 48127.65 36000 258.6993 -13947.829 0 -13814.104 284.23048 48090.359 Loop time of 5.29615 on 1 procs for 1000 steps with 4000 atoms Performance: 16.314 ns/day, 1.471 hours/ns, 188.816 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 | 5.1037 | 5.1037 | 5.1037 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03959 | 0.03959 | 0.03959 | 0.0 | 0.75 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13521 | 0.13521 | 0.13521 | 0.0 | 2.55 Other | | 0.01764 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203094 ave 203094 max 203094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203094 Ave neighs/atom = 50.7735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933071800475, Press = -1.05147616398314 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 258.6993 -13947.829 0 -13814.104 284.23048 48090.359 37000 251.57347 -13949.532 0 -13819.491 -1.8129482 48086.414 Loop time of 4.93156 on 1 procs for 1000 steps with 4000 atoms Performance: 17.520 ns/day, 1.370 hours/ns, 202.776 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 | 4.7774 | 4.7774 | 4.7774 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023537 | 0.023537 | 0.023537 | 0.0 | 0.48 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.11276 | 0.11276 | 0.11276 | 0.0 | 2.29 Other | | 0.01782 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203140 ave 203140 max 203140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203140 Ave neighs/atom = 50.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.976179950867, Press = -0.485089872370104 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 251.57347 -13949.532 0 -13819.491 -1.8129482 48086.414 38000 262.75026 -13946.541 0 -13810.723 319.02356 48101.896 Loop time of 4.70881 on 1 procs for 1000 steps with 4000 atoms Performance: 18.349 ns/day, 1.308 hours/ns, 212.368 timesteps/s 97.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5501 | 4.5501 | 4.5501 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024749 | 0.024749 | 0.024749 | 0.0 | 0.53 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11642 | 0.11642 | 0.11642 | 0.0 | 2.47 Other | | 0.01754 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203199 ave 203199 max 203199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203199 Ave neighs/atom = 50.7998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.013075118443, Press = -0.395282385487425 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 262.75026 -13946.541 0 -13810.723 319.02356 48101.896 39000 248.7575 -13947.831 0 -13819.245 4.2521576 48099.886 Loop time of 4.60771 on 1 procs for 1000 steps with 4000 atoms Performance: 18.751 ns/day, 1.280 hours/ns, 217.028 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4536 | 4.4536 | 4.4536 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 0.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11323 | 0.11323 | 0.11323 | 0.0 | 2.46 Other | | 0.01725 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203250 ave 203250 max 203250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203250 Ave neighs/atom = 50.8125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.040558166376, Press = -0.657650881174858 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 248.7575 -13947.831 0 -13819.245 4.2521576 48099.886 40000 252.93836 -13946.234 0 -13815.487 -97.533716 48109.944 Loop time of 4.83397 on 1 procs for 1000 steps with 4000 atoms Performance: 17.874 ns/day, 1.343 hours/ns, 206.869 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 | 4.6556 | 4.6556 | 4.6556 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13479 | 0.13479 | 0.13479 | 0.0 | 2.79 Other | | 0.01815 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203240 ave 203240 max 203240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203240 Ave neighs/atom = 50.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.061992871771, Press = 0.589762262435542 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 252.93836 -13946.234 0 -13815.487 -97.533716 48109.944 41000 251.91338 -13950.252 0 -13820.035 -1927.0748 48142.913 Loop time of 4.68071 on 1 procs for 1000 steps with 4000 atoms Performance: 18.459 ns/day, 1.300 hours/ns, 213.643 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5202 | 4.5202 | 4.5202 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024491 | 0.024491 | 0.024491 | 0.0 | 0.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11811 | 0.11811 | 0.11811 | 0.0 | 2.52 Other | | 0.0179 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203193 ave 203193 max 203193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203193 Ave neighs/atom = 50.7983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.072463801422, Press = -1.79683911780089 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 251.91338 -13950.252 69.41 42000 338.67012 -13905.574 0 -13730.512 372.98386 48334.766 Loop time of 5.20679 on 1 procs for 1000 steps with 4000 atoms Performance: 16.594 ns/day, 1.446 hours/ns, 192.057 timesteps/s 95.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0337 | 5.0337 | 5.0337 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026714 | 0.026714 | 0.026714 | 0.0 | 0.51 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12771 | 0.12771 | 0.12771 | 0.0 | 2.45 Other | | 0.01868 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202095 ave 202095 max 202095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202095 Ave neighs/atom = 50.5237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898949858746, Press = 0.00995582152042352 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 338.67012 -13905.574 0 -13730.512 372.98386 48334.766 43000 328.53052 -13903.514 0 -13733.693 -362.71411 48364.517 Loop time of 5.21429 on 1 procs for 1000 steps with 4000 atoms Performance: 16.570 ns/day, 1.448 hours/ns, 191.781 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 | 5.0336 | 5.0336 | 5.0336 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027836 | 0.027836 | 0.027836 | 0.0 | 0.53 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13347 | 0.13347 | 0.13347 | 0.0 | 2.56 Other | | 0.01934 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202094 ave 202094 max 202094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202094 Ave neighs/atom = 50.5235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872757732364, Press = 1.30046713849765 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 328.53052 -13903.514 0 -13733.693 -362.71411 48364.517 44000 323.28917 -13905.463 0 -13738.352 2542.8207 48259.435 Loop time of 5.44841 on 1 procs for 1000 steps with 4000 atoms Performance: 15.858 ns/day, 1.513 hours/ns, 183.540 timesteps/s 90.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2719 | 5.2719 | 5.2719 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026695 | 0.026695 | 0.026695 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13192 | 0.13192 | 0.13192 | 0.0 | 2.42 Other | | 0.01788 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202021 ave 202021 max 202021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202021 Ave neighs/atom = 50.5052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862505376158, Press = 1.71458211940857 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 323.28917 -13905.463 0 -13738.352 2542.8207 48259.435 45000 333.04952 -13906.845 0 -13734.688 -2279.7846 48402.722 Loop time of 4.82281 on 1 procs for 1000 steps with 4000 atoms Performance: 17.915 ns/day, 1.340 hours/ns, 207.348 timesteps/s 96.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6581 | 4.6581 | 4.6581 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025214 | 0.025214 | 0.025214 | 0.0 | 0.52 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 2.52 Other | | 0.01796 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202387 ave 202387 max 202387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202387 Ave neighs/atom = 50.5968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804124684289, Press = 0.0882636154111492 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 333.04952 -13906.845 0 -13734.688 -2279.7846 48402.722 46000 329.96157 -13907.416 0 -13736.855 362.46505 48317.313 Loop time of 4.57446 on 1 procs for 1000 steps with 4000 atoms Performance: 18.887 ns/day, 1.271 hours/ns, 218.605 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 | 4.4182 | 4.4182 | 4.4182 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024376 | 0.024376 | 0.024376 | 0.0 | 0.53 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.11455 | 0.11455 | 0.11455 | 0.0 | 2.50 Other | | 0.01729 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201983 ave 201983 max 201983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201983 Ave neighs/atom = 50.4958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813325610763, Press = 0.955545018432219 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 329.96157 -13907.416 0 -13736.855 362.46505 48317.313 47000 339.13134 -13906.253 0 -13730.952 -597.65313 48363.406 Loop time of 4.48143 on 1 procs for 1000 steps with 4000 atoms Performance: 19.280 ns/day, 1.245 hours/ns, 223.143 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3276 | 4.3276 | 4.3276 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023471 | 0.023471 | 0.023471 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11241 | 0.11241 | 0.11241 | 0.0 | 2.51 Other | | 0.01793 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202130 ave 202130 max 202130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202130 Ave neighs/atom = 50.5325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869795245446, Press = 0.685882158916107 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 339.13134 -13906.253 0 -13730.952 -597.65313 48363.406 48000 325.93282 -13904.901 0 -13736.423 1808.5501 48292.938 Loop time of 4.38842 on 1 procs for 1000 steps with 4000 atoms Performance: 19.688 ns/day, 1.219 hours/ns, 227.873 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2379 | 4.2379 | 4.2379 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022756 | 0.022756 | 0.022756 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11056 | 0.11056 | 0.11056 | 0.0 | 2.52 Other | | 0.01715 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202014 ave 202014 max 202014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202014 Ave neighs/atom = 50.5035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87701809106, Press = 0.21339089614433 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 325.93282 -13904.901 0 -13736.423 1808.5501 48292.938 49000 331.40509 -13904.267 0 -13732.96 -1950.3444 48409.423 Loop time of 4.54227 on 1 procs for 1000 steps with 4000 atoms Performance: 19.021 ns/day, 1.262 hours/ns, 220.154 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 | 4.3869 | 4.3869 | 4.3869 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 0.52 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1146 | 0.1146 | 0.1146 | 0.0 | 2.52 Other | | 0.01704 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202140 ave 202140 max 202140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202140 Ave neighs/atom = 50.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857548587201, Press = 0.566215516878068 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 331.40509 -13904.267 0 -13732.96 -1950.3444 48409.423 50000 331.08949 -13907.194 0 -13736.05 1789.9751 48281.16 Loop time of 4.54112 on 1 procs for 1000 steps with 4000 atoms Performance: 19.026 ns/day, 1.261 hours/ns, 220.210 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3817 | 4.3817 | 4.3817 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024458 | 0.024458 | 0.024458 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11697 | 0.11697 | 0.11697 | 0.0 | 2.58 Other | | 0.018 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201817 ave 201817 max 201817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201817 Ave neighs/atom = 50.4543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8174670723, Press = 0.813141057390769 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 331.08949 -13907.194 0 -13736.05 1789.9751 48281.16 51000 330.79729 -13907.662 0 -13736.67 -1727.1862 48387.175 Loop time of 4.34934 on 1 procs for 1000 steps with 4000 atoms Performance: 19.865 ns/day, 1.208 hours/ns, 229.920 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 | 4.2015 | 4.2015 | 4.2015 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 0.52 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10829 | 0.10829 | 0.10829 | 0.0 | 2.49 Other | | 0.01676 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202156 ave 202156 max 202156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202156 Ave neighs/atom = 50.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8332199888, Press = 0.716881647541954 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 330.79729 -13907.662 0 -13736.67 -1727.1862 48387.175 52000 328.64704 -13907.159 0 -13737.278 -23.56382 48338.56 Loop time of 4.38705 on 1 procs for 1000 steps with 4000 atoms Performance: 19.694 ns/day, 1.219 hours/ns, 227.943 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2398 | 4.2398 | 4.2398 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 0.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 2.46 Other | | 0.01632 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201983 ave 201983 max 201983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201983 Ave neighs/atom = 50.4958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806314595195, Press = 0.953217483043589 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 328.64704 -13907.159 0 -13737.278 -23.56382 48338.56 53000 330.26101 -13907.67 0 -13736.954 1323.812 48292.347 Loop time of 4.45474 on 1 procs for 1000 steps with 4000 atoms Performance: 19.395 ns/day, 1.237 hours/ns, 224.480 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3036 | 4.3036 | 4.3036 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 0.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11105 | 0.11105 | 0.11105 | 0.0 | 2.49 Other | | 0.01693 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202135 ave 202135 max 202135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202135 Ave neighs/atom = 50.5337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819097407082, Press = -0.379358412515037 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 330.26101 -13907.67 0 -13736.954 1323.812 48292.347 54000 337.38409 -13900.731 0 -13726.333 -90.94823 48378.079 Loop time of 4.46674 on 1 procs for 1000 steps with 4000 atoms Performance: 19.343 ns/day, 1.241 hours/ns, 223.877 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 | 4.3145 | 4.3145 | 4.3145 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 0.51 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11267 | 0.11267 | 0.11267 | 0.0 | 2.52 Other | | 0.01679 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202273 ave 202273 max 202273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202273 Ave neighs/atom = 50.5682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838645596961, Press = 1.1073042264861 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 337.38409 -13900.731 0 -13726.333 -90.94823 48378.079 55000 328.0946 -13906.672 0 -13737.076 -102.01775 48339.18 Loop time of 4.47792 on 1 procs for 1000 steps with 4000 atoms Performance: 19.295 ns/day, 1.244 hours/ns, 223.318 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3257 | 4.3257 | 4.3257 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023388 | 0.023388 | 0.023388 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11139 | 0.11139 | 0.11139 | 0.0 | 2.49 Other | | 0.01741 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201756 ave 201756 max 201756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201756 Ave neighs/atom = 50.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86628149811, Press = -0.33415539916118 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 328.0946 -13906.672 0 -13737.076 -102.01775 48339.18 56000 337.19617 -13904.889 0 -13730.589 277.70343 48342.327 Loop time of 4.6034 on 1 procs for 1000 steps with 4000 atoms Performance: 18.769 ns/day, 1.279 hours/ns, 217.231 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4451 | 4.4451 | 4.4451 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024347 | 0.024347 | 0.024347 | 0.0 | 0.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11654 | 0.11654 | 0.11654 | 0.0 | 2.53 Other | | 0.0174 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202238 ave 202238 max 202238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202238 Ave neighs/atom = 50.5595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887274903633, Press = 0.686607641519121 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 337.19617 -13904.889 0 -13730.589 277.70343 48342.327 57000 331.93271 -13904.724 0 -13733.144 -336.23668 48360.749 Loop time of 4.68465 on 1 procs for 1000 steps with 4000 atoms Performance: 18.443 ns/day, 1.301 hours/ns, 213.463 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5251 | 4.5251 | 4.5251 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025028 | 0.025028 | 0.025028 | 0.0 | 0.53 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.11677 | 0.11677 | 0.11677 | 0.0 | 2.49 Other | | 0.01776 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202097 ave 202097 max 202097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202097 Ave neighs/atom = 50.5243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89968632917, Press = 0.127855010925075 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 331.93271 -13904.724 0 -13733.144 -336.23668 48360.749 58000 331.0315 -13906.276 0 -13735.162 571.98302 48326.485 Loop time of 4.72669 on 1 procs for 1000 steps with 4000 atoms Performance: 18.279 ns/day, 1.313 hours/ns, 211.565 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 | 4.5622 | 4.5622 | 4.5622 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 0.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 2.56 Other | | 0.01789 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202088 ave 202088 max 202088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202088 Ave neighs/atom = 50.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907733823902, Press = 1.27200054690874 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 331.0315 -13906.276 0 -13735.162 571.98302 48326.485 59000 326.05995 -13902.952 0 -13734.408 211.32543 48354.255 Loop time of 4.57571 on 1 procs for 1000 steps with 4000 atoms Performance: 18.882 ns/day, 1.271 hours/ns, 218.545 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 | 4.42 | 4.42 | 4.42 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023432 | 0.023432 | 0.023432 | 0.0 | 0.51 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11548 | 0.11548 | 0.11548 | 0.0 | 2.52 Other | | 0.01683 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201988 ave 201988 max 201988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201988 Ave neighs/atom = 50.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903263680436, Press = 0.495138421024862 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 326.05995 -13902.952 0 -13734.408 211.32543 48354.255 60000 335.45425 -13907.644 0 -13734.244 -1053.6697 48375.614 Loop time of 4.68872 on 1 procs for 1000 steps with 4000 atoms Performance: 18.427 ns/day, 1.302 hours/ns, 213.278 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 | 4.5281 | 4.5281 | 4.5281 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02454 | 0.02454 | 0.02454 | 0.0 | 0.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11841 | 0.11841 | 0.11841 | 0.0 | 2.53 Other | | 0.01769 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202028 ave 202028 max 202028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202028 Ave neighs/atom = 50.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86847020763, Press = 0.0592335969320553 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 335.45425 -13907.644 0 -13734.244 -1053.6697 48375.614 61000 329.15058 -13909.239 0 -13739.097 569.06573 48312.124 Loop time of 4.57911 on 1 procs for 1000 steps with 4000 atoms Performance: 18.868 ns/day, 1.272 hours/ns, 218.383 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 | 4.4211 | 4.4211 | 4.4211 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024744 | 0.024744 | 0.024744 | 0.0 | 0.54 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11541 | 0.11541 | 0.11541 | 0.0 | 2.52 Other | | 0.0178 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202128 ave 202128 max 202128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202128 Ave neighs/atom = 50.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865990727387, Press = 1.62083174580096 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 329.15058 -13909.239 0 -13739.097 569.06573 48312.124 62000 330.93384 -13904.131 0 -13733.068 -477.71572 48372.726 Loop time of 4.5067 on 1 procs for 1000 steps with 4000 atoms Performance: 19.171 ns/day, 1.252 hours/ns, 221.892 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3537 | 4.3537 | 4.3537 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 0.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1123 | 0.1123 | 0.1123 | 0.0 | 2.49 Other | | 0.01682 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202226 ave 202226 max 202226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202226 Ave neighs/atom = 50.5565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8281920371, Press = 0.452177142670835 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 330.93384 -13904.131 0 -13733.068 -477.71572 48372.726 63000 329.6644 -13909.022 0 -13738.615 -388.06841 48339.896 Loop time of 4.33982 on 1 procs for 1000 steps with 4000 atoms Performance: 19.909 ns/day, 1.206 hours/ns, 230.424 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 | 4.1919 | 4.1919 | 4.1919 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1086 | 0.1086 | 0.1086 | 0.0 | 2.50 Other | | 0.0165 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201939 ave 201939 max 201939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201939 Ave neighs/atom = 50.4847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825801086727, Press = 0.268592377189244 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 329.6644 -13909.022 0 -13738.615 -388.06841 48339.896 64000 342.98765 -13906.825 0 -13729.531 307.74159 48335.067 Loop time of 4.28714 on 1 procs for 1000 steps with 4000 atoms Performance: 20.153 ns/day, 1.191 hours/ns, 233.256 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 | 4.1433 | 4.1433 | 4.1433 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.50 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10653 | 0.10653 | 0.10653 | 0.0 | 2.48 Other | | 0.01574 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202152 ave 202152 max 202152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202152 Ave neighs/atom = 50.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859118180789, Press = 1.40274874344305 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 342.98765 -13906.825 0 -13729.531 307.74159 48335.067 65000 330.40077 -13905.858 0 -13735.07 -1677.1208 48394.08 Loop time of 4.42027 on 1 procs for 1000 steps with 4000 atoms Performance: 19.546 ns/day, 1.228 hours/ns, 226.230 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2699 | 4.2699 | 4.2699 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023773 | 0.023773 | 0.023773 | 0.0 | 0.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10954 | 0.10954 | 0.10954 | 0.0 | 2.48 Other | | 0.017 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202059 ave 202059 max 202059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202059 Ave neighs/atom = 50.5147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875089776191, Press = -0.608737183451777 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 330.40077 -13905.858 0 -13735.07 -1677.1208 48394.08 66000 339.23693 -13906.185 0 -13730.83 841.02087 48316.573 Loop time of 4.19533 on 1 procs for 1000 steps with 4000 atoms Performance: 20.594 ns/day, 1.165 hours/ns, 238.360 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0577 | 4.0577 | 4.0577 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10246 | 0.10246 | 0.10246 | 0.0 | 2.44 Other | | 0.0149 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202010 ave 202010 max 202010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202010 Ave neighs/atom = 50.5025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919789297178, Press = 1.23404134719403 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 339.23693 -13906.185 0 -13730.83 841.02087 48316.573 67000 330.22101 -13907.648 0 -13736.953 -73.751417 48333.705 Loop time of 4.74935 on 1 procs for 1000 steps with 4000 atoms Performance: 18.192 ns/day, 1.319 hours/ns, 210.555 timesteps/s 92.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6019 | 4.6019 | 4.6019 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022315 | 0.022315 | 0.022315 | 0.0 | 0.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10918 | 0.10918 | 0.10918 | 0.0 | 2.30 Other | | 0.01594 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202038 ave 202038 max 202038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202038 Ave neighs/atom = 50.5095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92042529598, Press = 0.150101204489706 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 330.22101 -13907.648 0 -13736.953 -73.751417 48333.705 68000 331.82683 -13908.481 0 -13736.956 232.97181 48322.975 Loop time of 4.39033 on 1 procs for 1000 steps with 4000 atoms Performance: 19.680 ns/day, 1.220 hours/ns, 227.773 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 | 4.2334 | 4.2334 | 4.2334 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022966 | 0.022966 | 0.022966 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1172 | 0.1172 | 0.1172 | 0.0 | 2.67 Other | | 0.0167 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202250 ave 202250 max 202250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202250 Ave neighs/atom = 50.5625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925223359862, Press = 0.9183708561217 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 331.82683 -13908.481 0 -13736.956 232.97181 48322.975 69000 333.36048 -13906.896 0 -13734.579 929.70988 48312.115 Loop time of 4.52133 on 1 procs for 1000 steps with 4000 atoms Performance: 19.109 ns/day, 1.256 hours/ns, 221.174 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 | 4.3654 | 4.3654 | 4.3654 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024241 | 0.024241 | 0.024241 | 0.0 | 0.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11424 | 0.11424 | 0.11424 | 0.0 | 2.53 Other | | 0.01742 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202012 ave 202012 max 202012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202012 Ave neighs/atom = 50.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884439485867, Press = 0.0119090438641955 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 333.36048 -13906.896 0 -13734.579 929.70988 48312.115 70000 328.38298 -13906.253 0 -13736.508 -6.5785999 48339.845 Loop time of 4.62977 on 1 procs for 1000 steps with 4000 atoms Performance: 18.662 ns/day, 1.286 hours/ns, 215.994 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4686 | 4.4686 | 4.4686 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025208 | 0.025208 | 0.025208 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11806 | 0.11806 | 0.11806 | 0.0 | 2.55 Other | | 0.01789 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202138 ave 202138 max 202138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202138 Ave neighs/atom = 50.5345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882980515742, Press = 0.172101565664023 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 328.38298 -13906.253 0 -13736.508 -6.5785999 48339.845 71000 333.3945 -13905.966 0 -13733.63 -30.05822 48342.809 Loop time of 4.55338 on 1 procs for 1000 steps with 4000 atoms Performance: 18.975 ns/day, 1.265 hours/ns, 219.617 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3973 | 4.3973 | 4.3973 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02402 | 0.02402 | 0.02402 | 0.0 | 0.53 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11481 | 0.11481 | 0.11481 | 0.0 | 2.52 Other | | 0.0172 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202052 ave 202052 max 202052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202052 Ave neighs/atom = 50.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860653991052, Press = 1.2629520393915 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 333.3945 -13905.966 0 -13733.63 -30.05822 48342.809 72000 328.27256 -13907.701 0 -13738.013 -1114.0095 48368.987 Loop time of 5.2709 on 1 procs for 1000 steps with 4000 atoms Performance: 16.392 ns/day, 1.464 hours/ns, 189.721 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 | 5.0285 | 5.0285 | 5.0285 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03984 | 0.03984 | 0.03984 | 0.0 | 0.76 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1738 | 0.1738 | 0.1738 | 0.0 | 3.30 Other | | 0.02872 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202118 ave 202118 max 202118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202118 Ave neighs/atom = 50.5295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863405523193, Press = -0.104673590125517 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 328.27256 -13907.701 0 -13738.013 -1114.0095 48368.987 73000 335.70225 -13905.256 0 -13731.728 -277.63214 48348.534 Loop time of 4.32953 on 1 procs for 1000 steps with 4000 atoms Performance: 19.956 ns/day, 1.203 hours/ns, 230.972 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 | 4.1821 | 4.1821 | 4.1821 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 0.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10865 | 0.10865 | 0.10865 | 0.0 | 2.51 Other | | 0.01618 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202074 ave 202074 max 202074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202074 Ave neighs/atom = 50.5185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865143412807, Press = 0.4724853271856 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 335.70225 -13905.256 0 -13731.728 -277.63214 48348.534 74000 334.62096 -13911.429 0 -13738.46 -367.13691 48330.237 Loop time of 4.27529 on 1 procs for 1000 steps with 4000 atoms Performance: 20.209 ns/day, 1.188 hours/ns, 233.902 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 | 4.1319 | 4.1319 | 4.1319 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.51 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10547 | 0.10547 | 0.10547 | 0.0 | 2.47 Other | | 0.01617 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202134 ave 202134 max 202134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202134 Ave neighs/atom = 50.5335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83237468134, Press = 0.347677927745634 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 334.62096 -13911.429 0 -13738.46 -367.13691 48330.237 75000 338.43078 -13905.76 0 -13730.821 -1448.8696 48389.011 Loop time of 4.46005 on 1 procs for 1000 steps with 4000 atoms Performance: 19.372 ns/day, 1.239 hours/ns, 224.213 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 | 4.3081 | 4.3081 | 4.3081 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023075 | 0.023075 | 0.023075 | 0.0 | 0.52 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.11169 | 0.11169 | 0.11169 | 0.0 | 2.50 Other | | 0.01713 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202164 ave 202164 max 202164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202164 Ave neighs/atom = 50.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84358989527, Press = 0.513796835120838 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 338.43078 -13905.76 0 -13730.821 -1448.8696 48389.011 76000 335.685 -13907.426 0 -13733.907 940.202 48314.11 Loop time of 4.44072 on 1 procs for 1000 steps with 4000 atoms Performance: 19.456 ns/day, 1.234 hours/ns, 225.189 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2879 | 4.2879 | 4.2879 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023893 | 0.023893 | 0.023893 | 0.0 | 0.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11203 | 0.11203 | 0.11203 | 0.0 | 2.52 Other | | 0.01692 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201981 ave 201981 max 201981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201981 Ave neighs/atom = 50.4952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843376075793, Press = 0.933468431073542 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 335.685 -13907.426 0 -13733.907 940.202 48314.11 77000 325.11461 -13904.615 0 -13736.56 -623.06292 48367.692 Loop time of 5.28269 on 1 procs for 1000 steps with 4000 atoms Performance: 16.355 ns/day, 1.467 hours/ns, 189.298 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0899 | 5.0899 | 5.0899 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02798 | 0.02798 | 0.02798 | 0.0 | 0.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13705 | 0.13705 | 0.13705 | 0.0 | 2.59 Other | | 0.02777 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202092 ave 202092 max 202092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202092 Ave neighs/atom = 50.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81313359415, Press = -0.471878510377689 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 325.11461 -13904.615 0 -13736.56 -623.06292 48367.692 78000 337.67532 -13908.53 0 -13733.982 -5.8952332 48338.698 Loop time of 4.37898 on 1 procs for 1000 steps with 4000 atoms Performance: 19.731 ns/day, 1.216 hours/ns, 228.364 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 | 4.2286 | 4.2286 | 4.2286 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023327 | 0.023327 | 0.023327 | 0.0 | 0.53 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11048 | 0.11048 | 0.11048 | 0.0 | 2.52 Other | | 0.01658 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202202 ave 202202 max 202202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202202 Ave neighs/atom = 50.5505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811379812333, Press = 0.661239170205713 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 337.67532 -13908.53 0 -13733.982 -5.8952332 48338.698 79000 336.83952 -13906.044 0 -13731.928 -584.29115 48355.741 Loop time of 4.31641 on 1 procs for 1000 steps with 4000 atoms Performance: 20.017 ns/day, 1.199 hours/ns, 231.674 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1695 | 4.1695 | 4.1695 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 0.52 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10811 | 0.10811 | 0.10811 | 0.0 | 2.50 Other | | 0.01651 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202014 ave 202014 max 202014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202014 Ave neighs/atom = 50.5035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807433386949, Press = 0.852017628672456 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 336.83952 -13906.044 0 -13731.928 -584.29115 48355.741 80000 339.16184 -13905.247 0 -13729.93 176.83564 48336.976 Loop time of 4.75214 on 1 procs for 1000 steps with 4000 atoms Performance: 18.181 ns/day, 1.320 hours/ns, 210.432 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5892 | 4.5892 | 4.5892 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025237 | 0.025237 | 0.025237 | 0.0 | 0.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11988 | 0.11988 | 0.11988 | 0.0 | 2.52 Other | | 0.01786 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202064 ave 202064 max 202064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202064 Ave neighs/atom = 50.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816894843871, Press = 0.0710057321626218 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 339.16184 -13905.247 0 -13729.93 176.83564 48336.976 81000 331.71498 -13906.548 0 -13735.081 -1106.2105 48372.934 Loop time of 4.99051 on 1 procs for 1000 steps with 4000 atoms Performance: 17.313 ns/day, 1.386 hours/ns, 200.380 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8011 | 4.8011 | 4.8011 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 0.49 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14755 | 0.14755 | 0.14755 | 0.0 | 2.96 Other | | 0.01715 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202092 ave 202092 max 202092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202092 Ave neighs/atom = 50.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827906607571, Press = 0.738281759731391 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 331.71498 -13906.548 0 -13735.081 -1106.2105 48372.934 82000 339.73752 -13904.416 0 -13728.802 -753.62566 48377.954 Loop time of 5.86812 on 1 procs for 1000 steps with 4000 atoms Performance: 14.724 ns/day, 1.630 hours/ns, 170.412 timesteps/s 76.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7002 | 5.7002 | 5.7002 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022522 | 0.022522 | 0.022522 | 0.0 | 0.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12919 | 0.12919 | 0.12919 | 0.0 | 2.20 Other | | 0.01617 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202068 ave 202068 max 202068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202068 Ave neighs/atom = 50.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859649953779, Press = -0.549576907069126 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 339.73752 -13904.416 0 -13728.802 -753.62566 48377.954 83000 336.97826 -13906.261 0 -13732.073 746.6529 48316.155 Loop time of 4.22176 on 1 procs for 1000 steps with 4000 atoms Performance: 20.465 ns/day, 1.173 hours/ns, 236.868 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 | 4.0788 | 4.0788 | 4.0788 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10487 | 0.10487 | 0.10487 | 0.0 | 2.48 Other | | 0.01628 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201929 ave 201929 max 201929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201929 Ave neighs/atom = 50.4823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859354806445, Press = 1.01289527006746 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 336.97826 -13906.261 0 -13732.073 746.6529 48316.155 84000 332.17102 -13903.148 0 -13731.445 898.89337 48324.046 Loop time of 4.10719 on 1 procs for 1000 steps with 4000 atoms Performance: 21.036 ns/day, 1.141 hours/ns, 243.475 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9675 | 3.9675 | 3.9675 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021454 | 0.021454 | 0.021454 | 0.0 | 0.52 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.10172 | 0.10172 | 0.10172 | 0.0 | 2.48 Other | | 0.0165 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202114 ave 202114 max 202114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202114 Ave neighs/atom = 50.5285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846248146713, Press = 0.110679085267312 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 332.17102 -13903.148 0 -13731.445 898.89337 48324.046 85000 328.86635 -13905.302 0 -13735.307 -2337.7138 48409.618 Loop time of 4.23041 on 1 procs for 1000 steps with 4000 atoms Performance: 20.424 ns/day, 1.175 hours/ns, 236.383 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 | 4.0858 | 4.0858 | 4.0858 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022449 | 0.022449 | 0.022449 | 0.0 | 0.53 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10558 | 0.10558 | 0.10558 | 0.0 | 2.50 Other | | 0.01654 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202084 ave 202084 max 202084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202084 Ave neighs/atom = 50.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84828576147, Press = 0.358258802893048 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 328.86635 -13905.302 0 -13735.307 -2337.7138 48409.618 86000 337.48051 -13905.397 0 -13730.949 927.87006 48317.9 Loop time of 4.45387 on 1 procs for 1000 steps with 4000 atoms Performance: 19.399 ns/day, 1.237 hours/ns, 224.524 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 | 4.2969 | 4.2969 | 4.2969 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025083 | 0.025083 | 0.025083 | 0.0 | 0.56 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11392 | 0.11392 | 0.11392 | 0.0 | 2.56 Other | | 0.01794 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202003 ave 202003 max 202003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202003 Ave neighs/atom = 50.5007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882736511891, Press = 0.832556798684996 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 337.48051 -13905.397 0 -13730.949 927.87006 48317.9 87000 335.63224 -13904.801 0 -13731.309 448.32893 48340.885 Loop time of 4.63869 on 1 procs for 1000 steps with 4000 atoms Performance: 18.626 ns/day, 1.289 hours/ns, 215.578 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.475 | 4.475 | 4.475 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 0.55 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11941 | 0.11941 | 0.11941 | 0.0 | 2.57 Other | | 0.01875 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201912 ave 201912 max 201912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201912 Ave neighs/atom = 50.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881779405366, Press = -0.22507131700769 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 335.63224 -13904.801 0 -13731.309 448.32893 48340.885 88000 331.89923 -13908.695 0 -13737.133 -661.98841 48353.293 Loop time of 4.38861 on 1 procs for 1000 steps with 4000 atoms Performance: 19.687 ns/day, 1.219 hours/ns, 227.863 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 | 4.2391 | 4.2391 | 4.2391 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.10915 | 0.10915 | 0.10915 | 0.0 | 2.49 Other | | 0.01694 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202133 ave 202133 max 202133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202133 Ave neighs/atom = 50.5333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898618308113, Press = 0.153117898398538 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 331.89923 -13908.695 0 -13737.133 -661.98841 48353.293 89000 339.17179 -13905.68 0 -13730.358 -92.047919 48351.83 Loop time of 4.85054 on 1 procs for 1000 steps with 4000 atoms Performance: 17.812 ns/day, 1.347 hours/ns, 206.163 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6603 | 4.6603 | 4.6603 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14553 | 0.14553 | 0.14553 | 0.0 | 3.00 Other | | 0.01869 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202105 ave 202105 max 202105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202105 Ave neighs/atom = 50.5262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924847020895, Press = 0.663728400718398 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 339.17179 -13905.68 0 -13730.358 -92.047919 48351.83 90000 320.23007 -13906.124 0 -13740.593 -1285.4373 48374.447 Loop time of 4.78261 on 1 procs for 1000 steps with 4000 atoms Performance: 18.065 ns/day, 1.329 hours/ns, 209.091 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 | 4.6189 | 4.6189 | 4.6189 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 0.53 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12034 | 0.12034 | 0.12034 | 0.0 | 2.52 Other | | 0.0181 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201970 ave 201970 max 201970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201970 Ave neighs/atom = 50.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908943258446, Press = 0.257697707024101 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 320.23007 -13906.124 0 -13740.593 -1285.4373 48374.447 91000 334.0025 -13907.358 0 -13734.709 313.80106 48323.392 Loop time of 4.38842 on 1 procs for 1000 steps with 4000 atoms Performance: 19.688 ns/day, 1.219 hours/ns, 227.872 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 | 4.2332 | 4.2332 | 4.2332 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025459 | 0.025459 | 0.025459 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11194 | 0.11194 | 0.11194 | 0.0 | 2.55 Other | | 0.01777 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201928 ave 201928 max 201928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201928 Ave neighs/atom = 50.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906410148314, Press = 0.353740435436417 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 334.0025 -13907.358 0 -13734.709 313.80106 48323.392 92000 326.63585 -13902.989 0 -13734.147 648.5388 48332.805 Loop time of 4.33471 on 1 procs for 1000 steps with 4000 atoms Performance: 19.932 ns/day, 1.204 hours/ns, 230.696 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.184 | 4.184 | 4.184 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0235 | 0.0235 | 0.0235 | 0.0 | 0.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10965 | 0.10965 | 0.10965 | 0.0 | 2.53 Other | | 0.01751 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202065 ave 202065 max 202065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202065 Ave neighs/atom = 50.5162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90615392097, Press = -0.220717758561282 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 326.63585 -13902.989 0 -13734.147 648.5388 48332.805 93000 334.11548 -13903.581 0 -13730.873 -462.15864 48357.889 Loop time of 4.36535 on 1 procs for 1000 steps with 4000 atoms Performance: 19.792 ns/day, 1.213 hours/ns, 229.077 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 | 4.2121 | 4.2121 | 4.2121 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023891 | 0.023891 | 0.023891 | 0.0 | 0.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11136 | 0.11136 | 0.11136 | 0.0 | 2.55 Other | | 0.01794 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202162 ave 202162 max 202162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202162 Ave neighs/atom = 50.5405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929476463717, Press = 0.552687405105951 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 334.11548 -13903.581 0 -13730.873 -462.15864 48357.889 94000 336.84005 -13906.183 0 -13732.067 1336.7658 48303.732 Loop time of 4.13913 on 1 procs for 1000 steps with 4000 atoms Performance: 20.874 ns/day, 1.150 hours/ns, 241.597 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 | 3.9938 | 3.9938 | 3.9938 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022947 | 0.022947 | 0.022947 | 0.0 | 0.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10486 | 0.10486 | 0.10486 | 0.0 | 2.53 Other | | 0.01754 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202143 ave 202143 max 202143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202143 Ave neighs/atom = 50.5358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937482093518, Press = 0.452880881440863 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 336.84005 -13906.183 0 -13732.067 1336.7658 48303.732 95000 334.58244 -13905.618 0 -13732.669 -931.1077 48375.787 Loop time of 4.08657 on 1 procs for 1000 steps with 4000 atoms Performance: 21.142 ns/day, 1.135 hours/ns, 244.704 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 | 3.9473 | 3.9473 | 3.9473 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020999 | 0.020999 | 0.020999 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1017 | 0.1017 | 0.1017 | 0.0 | 2.49 Other | | 0.01654 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202047 ave 202047 max 202047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202047 Ave neighs/atom = 50.5117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965638434413, Press = 0.724037905249206 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 334.58244 -13905.618 0 -13732.669 -931.1077 48375.787 96000 330.72892 -13903.207 0 -13732.25 1449.1545 48316.123 Loop time of 4.05543 on 1 procs for 1000 steps with 4000 atoms Performance: 21.305 ns/day, 1.127 hours/ns, 246.583 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 | 3.9177 | 3.9177 | 3.9177 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021126 | 0.021126 | 0.021126 | 0.0 | 0.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10002 | 0.10002 | 0.10002 | 0.0 | 2.47 Other | | 0.01652 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202148 ave 202148 max 202148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202148 Ave neighs/atom = 50.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.955635642932, Press = -0.250217477262575 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 330.72892 -13903.207 0 -13732.25 1449.1545 48316.123 97000 327.0045 -13911.022 0 -13741.989 -229.31608 48325.318 Loop time of 4.09502 on 1 procs for 1000 steps with 4000 atoms Performance: 21.099 ns/day, 1.138 hours/ns, 244.199 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 | 3.9555 | 3.9555 | 3.9555 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021427 | 0.021427 | 0.021427 | 0.0 | 0.52 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10131 | 0.10131 | 0.10131 | 0.0 | 2.47 Other | | 0.01678 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202151 ave 202151 max 202151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202151 Ave neighs/atom = 50.5378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941341277613, Press = 0.833091518227432 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 327.0045 -13911.022 0 -13741.989 -229.31608 48325.318 98000 329.85092 -13903.046 0 -13732.542 1430.1403 48310.624 Loop time of 4.10922 on 1 procs for 1000 steps with 4000 atoms Performance: 21.026 ns/day, 1.141 hours/ns, 243.355 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 | 3.9693 | 3.9693 | 3.9693 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021435 | 0.021435 | 0.021435 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10167 | 0.10167 | 0.10167 | 0.0 | 2.47 Other | | 0.0168 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202109 ave 202109 max 202109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202109 Ave neighs/atom = 50.5273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928429655907, Press = 0.052411376578755 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 329.85092 -13903.046 0 -13732.542 1430.1403 48310.624 99000 326.65223 -13903.763 0 -13734.913 -226.52598 48361.189 Loop time of 4.17393 on 1 procs for 1000 steps with 4000 atoms Performance: 20.700 ns/day, 1.159 hours/ns, 239.582 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0319 | 4.0319 | 4.0319 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022718 | 0.022718 | 0.022718 | 0.0 | 0.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10304 | 0.10304 | 0.10304 | 0.0 | 2.47 Other | | 0.01621 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202107 ave 202107 max 202107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202107 Ave neighs/atom = 50.5267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932720634775, Press = 0.373538795848273 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 326.65223 -13903.763 0 -13734.913 -226.52598 48361.189 100000 329.04679 -13903.158 0 -13733.07 2080.7774 48297.919 Loop time of 4.11733 on 1 procs for 1000 steps with 4000 atoms Performance: 20.984 ns/day, 1.144 hours/ns, 242.876 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 | 3.9768 | 3.9768 | 3.9768 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10221 | 0.10221 | 0.10221 | 0.0 | 2.48 Other | | 0.0166 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201992 ave 201992 max 201992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201992 Ave neighs/atom = 50.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940925986754, Press = 0.416988480076707 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 329.04679 -13903.158 0 -13733.07 2080.7774 48297.919 101000 335.70639 -13908.109 0 -13734.578 -897.54992 48362.166 Loop time of 4.04615 on 1 procs for 1000 steps with 4000 atoms Performance: 21.354 ns/day, 1.124 hours/ns, 247.148 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9088 | 3.9088 | 3.9088 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021099 | 0.021099 | 0.021099 | 0.0 | 0.52 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.099823 | 0.099823 | 0.099823 | 0.0 | 2.47 Other | | 0.01639 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202098 ave 202098 max 202098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202098 Ave neighs/atom = 50.5245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.937045212915, Press = -0.133518927224447 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 335.70639 -13908.109 0 -13734.578 -897.54992 48362.166 102000 334.05615 -13907.71 0 -13735.032 1140.3393 48297.828 Loop time of 4.18289 on 1 procs for 1000 steps with 4000 atoms Performance: 20.656 ns/day, 1.162 hours/ns, 239.069 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0407 | 4.0407 | 4.0407 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10375 | 0.10375 | 0.10375 | 0.0 | 2.48 Other | | 0.0166 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202183 ave 202183 max 202183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202183 Ave neighs/atom = 50.5457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943125852601, Press = 0.836838559219478 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 334.05615 -13907.71 0 -13735.032 1140.3393 48297.828 103000 328.06639 -13903.961 0 -13734.38 -614.31226 48366.618 Loop time of 4.17152 on 1 procs for 1000 steps with 4000 atoms Performance: 20.712 ns/day, 1.159 hours/ns, 239.721 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 | 4.029 | 4.029 | 4.029 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10389 | 0.10389 | 0.10389 | 0.0 | 2.49 Other | | 0.01693 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202204 ave 202204 max 202204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202204 Ave neighs/atom = 50.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923117949793, Press = -0.440561858806941 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 328.06639 -13903.961 0 -13734.38 -614.31226 48366.618 104000 332.52215 -13909.924 0 -13738.039 254.52783 48312.098 Loop time of 4.41293 on 1 procs for 1000 steps with 4000 atoms Performance: 19.579 ns/day, 1.226 hours/ns, 226.607 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2592 | 4.2592 | 4.2592 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023444 | 0.023444 | 0.023444 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11226 | 0.11226 | 0.11226 | 0.0 | 2.54 Other | | 0.01801 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202043 ave 202043 max 202043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202043 Ave neighs/atom = 50.5108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918330632128, Press = 0.229934548656709 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 332.52215 -13909.924 0 -13738.039 254.52783 48312.098 105000 331.63073 -13906.622 0 -13735.198 314.22424 48323.025 Loop time of 4.0498 on 1 procs for 1000 steps with 4000 atoms Performance: 21.334 ns/day, 1.125 hours/ns, 246.926 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 | 3.9122 | 3.9122 | 3.9122 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021107 | 0.021107 | 0.021107 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.099758 | 0.099758 | 0.099758 | 0.0 | 2.46 Other | | 0.01669 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202114 ave 202114 max 202114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202114 Ave neighs/atom = 50.5285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893342894725, Press = 0.0886706626432185 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 331.63073 -13906.622 0 -13735.198 314.22424 48323.025 106000 335.43009 -13903.783 0 -13730.396 -219.50817 48354.218 Loop time of 4.31875 on 1 procs for 1000 steps with 4000 atoms Performance: 20.006 ns/day, 1.200 hours/ns, 231.549 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 | 4.1645 | 4.1645 | 4.1645 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024211 | 0.024211 | 0.024211 | 0.0 | 0.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11142 | 0.11142 | 0.11142 | 0.0 | 2.58 Other | | 0.0186 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202228 ave 202228 max 202228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202228 Ave neighs/atom = 50.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904244047441, Press = 0.414315886569431 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 335.43009 -13903.783 0 -13730.396 -219.50817 48354.218 107000 338.34596 -13910.831 0 -13735.937 2929.4395 48229.633 Loop time of 4.32132 on 1 procs for 1000 steps with 4000 atoms Performance: 19.994 ns/day, 1.200 hours/ns, 231.411 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 | 4.1686 | 4.1686 | 4.1686 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024266 | 0.024266 | 0.024266 | 0.0 | 0.56 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11066 | 0.11066 | 0.11066 | 0.0 | 2.56 Other | | 0.01774 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201919 ave 201919 max 201919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201919 Ave neighs/atom = 50.4798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907849999894, Press = 0.37078325021011 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 338.34596 -13910.831 0 -13735.937 2929.4395 48229.633 108000 334.48972 -13903.972 0 -13731.07 -4290.7212 48476.271 Loop time of 4.28712 on 1 procs for 1000 steps with 4000 atoms Performance: 20.153 ns/day, 1.191 hours/ns, 233.257 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 | 4.1363 | 4.1363 | 4.1363 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 0.54 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 2.55 Other | | 0.01818 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202279 ave 202279 max 202279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202279 Ave neighs/atom = 50.5697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921775699808, Press = 0.0268098488662369 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 334.48972 -13903.972 0 -13731.07 -4290.7212 48476.271 109000 332.52281 -13906.644 0 -13734.76 102.49817 48331.32 Loop time of 4.26908 on 1 procs for 1000 steps with 4000 atoms Performance: 20.239 ns/day, 1.186 hours/ns, 234.242 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.12 | 4.12 | 4.12 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023416 | 0.023416 | 0.023416 | 0.0 | 0.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10799 | 0.10799 | 0.10799 | 0.0 | 2.53 Other | | 0.01764 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201911 ave 201911 max 201911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201911 Ave neighs/atom = 50.4778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924776377801, Press = 0.530348146013954 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 332.52281 -13906.644 0 -13734.76 102.49817 48331.32 110000 339.685 -13904.819 0 -13729.232 -1492.2108 48392.822 Loop time of 4.18386 on 1 procs for 1000 steps with 4000 atoms Performance: 20.651 ns/day, 1.162 hours/ns, 239.014 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0381 | 4.0381 | 4.0381 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 0.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10537 | 0.10537 | 0.10537 | 0.0 | 2.52 Other | | 0.01787 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202165 ave 202165 max 202165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202165 Ave neighs/atom = 50.5412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935154321636, Press = 0.312847965169666 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 339.685 -13904.819 0 -13729.232 -1492.2108 48392.822 111000 333.3269 -13906.495 0 -13734.194 1581.2225 48284.227 Loop time of 4.10192 on 1 procs for 1000 steps with 4000 atoms Performance: 21.063 ns/day, 1.139 hours/ns, 243.789 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 | 3.9612 | 3.9612 | 3.9612 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021409 | 0.021409 | 0.021409 | 0.0 | 0.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10194 | 0.10194 | 0.10194 | 0.0 | 2.49 Other | | 0.01737 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201956 ave 201956 max 201956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201956 Ave neighs/atom = 50.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.96822367875, Press = 0.211575221565461 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 333.3269 -13906.495 0 -13734.194 1581.2225 48284.227 112000 330.81606 -13903.262 0 -13732.26 -1691.7615 48399.635 Loop time of 4.06943 on 1 procs for 1000 steps with 4000 atoms Performance: 21.231 ns/day, 1.130 hours/ns, 245.734 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 | 3.9321 | 3.9321 | 3.9321 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020683 | 0.020683 | 0.020683 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.099855 | 0.099855 | 0.099855 | 0.0 | 2.45 Other | | 0.01675 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202177 ave 202177 max 202177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202177 Ave neighs/atom = 50.5442 Neighbor list builds = 0 Dangerous builds = 0 48339.86560113 ALL DONE Total wall time: 0:09:48