LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 Created orthogonal box = (0 0 0) to (31.5825 31.5825 31.5825) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 8 8 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) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -12760.163 0 -12694.751 2217.8508 31502.16 1000 261.47816 -12696.777 0 -12629.213 -210.91567 31641.387 Loop time of 101.105 on 1 procs for 1000 steps with 2000 atoms Performance: 0.855 ns/day, 28.085 hours/ns, 9.891 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.072 | 97.072 | 97.072 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52988 | 0.52988 | 0.52988 | 0.0 | 0.52 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.4328 | 2.4328 | 2.4328 | 0.0 | 2.41 Other | | 1.069 | | | 1.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214515 ave 214515 max 214515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214515 Ave neighs/atom = 107.257 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) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 261.47816 -12696.777 0 -12629.213 -210.91567 31641.387 2000 252.95005 -12692.944 0 -12627.584 -2384.8871 31674.279 Loop time of 100.614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.859 ns/day, 27.948 hours/ns, 9.939 timesteps/s 31.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.889 | 97.889 | 97.889 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51206 | 0.51206 | 0.51206 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7586 | 1.7586 | 1.7586 | 0.0 | 1.75 Other | | 0.4537 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214984 ave 214984 max 214984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214984 Ave neighs/atom = 107.492 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) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 252.95005 -12692.944 0 -12627.584 -2384.8871 31674.279 3000 247.26754 -12695.097 0 -12631.205 918.51115 31627.34 Loop time of 100.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.832 hours/ns, 9.981 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing brebreakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.936 | 95.936 | 95.936 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91985 | 0.91985 | 0.91985 | 0.0 | 0.93 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.9085 | 1.9085 | 1.9085 | 0.0 | 1.93 Other | | 0.1723 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214117 ave 214117 max 214117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214117 Ave neighs/atom = 107.058 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) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 325.33449 -12674.556 0 -12590.492 -1175.4732 31695.907 4000 341.02347 -12672.942 0 -12584.825 1023.2298 31676.968 Loop time of 99.5283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.647 hours/ns, 10.047 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.486 | 97.486 | 97.486 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44869 | 0.44869 | 0.44869 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.352 | 1.352 | 1.352 | 0.0 | 1.36 Other | | 0.2417 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215015 ave 215015 max 215015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215015 Ave neighs/atom = 107.507 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) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 341.02347 -12672.942 0 -12584.825 1023.2298 31676.968 5000 324.73302 -12673.119 0 -12589.211 -1866.5701 31707.691 Loop time of 102.823 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.562 hours/ns, 9.725 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.993 | 99.993 | 99.993 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9858 | 0.9858 | 0.9858 | 0.0 | 0.96 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.6916 | 1.6916 | 1.6916 | 0.0 | 1.65 Other | | 0.1521 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214619 ave 214619 max 214619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214619 Ave neighs/atom = 107.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 327.433234210355, Press = 17.0322860348281 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 324.73302 -12673.119 0 -12589.211 -1866.5701 31707.691 60 253.26405 -12694.541 0 -12629.1 3963.0455 31593.899 Loop time of 96.6244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.840 hours/ns, 10.349 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.985 | 93.985 | 93.985 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75269 | 0.75269 | 0.75269 | 0.0 | 0.78 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.5758 | 1.5758 | 1.5758 | 0.0 | 1.63 Other | | 0.3112 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214735 ave 214735 max 214735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214735 Ave neighs/atom = 107.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.983151524658, Press = -23.1715523355532 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 253.26405 -12694.541 0 -12629.1 3963.0455 31593.899 7000 256.05191 -12692.428 0 -12626.266 653.34861 31638.789 Loop time of 97.7494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.153 hours/ns, 10.230 timesteps/s 32.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.53 | 95.53 | 95.53 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39721 | 0.39721 | 0.39721 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6048 | 1.6048 | 1.6048 | 0.0 | 1.64 Other | | 0.2172 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215290 ave 215290 max 215290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215290 Ave neighs/atom = 107.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887066596219, Press = -38.1279842487481 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 256.05191 -12692.428 0 -12626.266 653.34861 31638.789 8000 253.42327 -12694.943 0 -12629.46 -739.74924 31647.265 Loop time of 101.837 on 1 procs for 1000 steps with 2000 atoms Performance: 0.848 ns/day, 28.288 hours/ns, 9.820 timesteps/s 31.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.097 | 99.097 | 99.097 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48319 | 0.48319 | 0.48319 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.7712 | 1.7712 | 1.7712 | 0.0 | 1.74 Other | | 0.4857 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214960 ave 214960 max 214960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214960 Ave neighs/atom = 107.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.696318932414, Press = -15.2544975502164 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 253.42327 -12694.943 0 -12629.46 -739.74924 31647.265 9000 257.31311 -12694.827 0 -12628.339 -1039.1736 31653.966 Loop time of 98.5705 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.381 hours/ns, 10.145 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.997 | 95.997 | 95.997 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54041 | 0.54041 | 0.54041 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.6608 | 1.6608 | 1.6608 | 0.0 | 1.68 Other | | 0.3719 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215237 ave 215237 max 215237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215237 Ave neighs/atom = 107.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440174959166, Press = -8.54768893311157 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 257.31311 -12694.827 0 -12628.339 -1039.1736 31653.966 10000 251.81674 -12696.725 0 -12631.657 -1665.4069 31660.333 Loop time of 97.2484 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.013 hours/ns, 10.283 timesteps/s 32.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.956 | 94.956 | 94.956 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23109 | 0.23109 | 0.23109 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 1.7341 | 1.7341 | 1.7341 | 0.0 | 1.78 Other | | 0.3269 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214969 ave 214969 max 214969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214969 Ave neighs/atom = 107.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.981568175866, Press = -2.30788785684121 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 251.81674 -12696.725 0 -12631.657 -1665.4069 31660.333 11000 257.86987 -12694.826 0 -12628.195 754.12098 31630.278 Loop time of 95.0575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.405 hours/ns, 10.520 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.418 | 92.418 | 92.418 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50869 | 0.50869 | 0.50869 | 0.0 | 0.54 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 1.5998 | 1.5998 | 1.5998 | 0.0 | 1.68 Other | | 0.5314 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214449 ave 214449 max 214449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214449 Ave neighs/atom = 107.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888683931334, Press = 2.51699573528162 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 257.86987 -12694.826 0 -12628.195 754.12098 31630.278 12000 251.2521 -12694.63 0 -12629.708 2346.2128 31615.811 Loop time of 96.0815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.689 hours/ns, 10.408 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.349 | 93.349 | 93.349 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52105 | 0.52105 | 0.52105 | 0.0 | 0.54 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.7545 | 1.7545 | 1.7545 | 0.0 | 1.83 Other | | 0.4574 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215233 ave 215233 max 215233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215233 Ave neighs/atom = 107.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.652766136194, Press = -4.47791539906113 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 251.2521 -12694.63 0 -12629.708 2346.2128 31615.811 13000 257.69203 -12693.046 0 -12626.461 -850.36475 31650.36 Loop time of 95.0255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.396 hours/ns, 10.523 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.083 | 93.083 | 93.083 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28008 | 0.28008 | 0.28008 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.266 | 1.266 | 1.266 | 0.0 | 1.33 Other | | 0.3962 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214861 ave 214861 max 214861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214861 Ave neighs/atom = 107.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.829077419267, Press = -7.2844499131444 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 257.69203 -12693.046 0 -12626.461 -850.36475 31650.36 14000 252.3141 -12691.945 0 -12626.749 -3912.9613 31692.001 Loop time of 95.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.517 hours/ns, 10.475 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.096 | 93.096 | 93.096 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71251 | 0.71251 | 0.71251 | 0.0 | 0.77 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.76506 | 0.76506 | 0.76506 | 0.0 | 0.82 Other | | 0.2207 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215189 ave 215189 max 215189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215189 Ave neighs/atom = 107.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896523181951, Press = 0.226992235345745 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 267.56075 -12688.931 0 -12619.796 -957.95428 31659.191 15000 281.84999 -12690.412 0 -12617.585 3575.2079 31607.883 Loop time of 95.4991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.528 hours/ns, 10.471 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.124 | 93.124 | 93.124 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5402 | 0.5402 | 0.5402 | 0.0 | 0.57 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.6176 | 1.6176 | 1.6176 | 0.0 | 1.69 Other | | 0.2169 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215225 ave 215225 max 215225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215225 Ave neighs/atom = 107.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.735306917359, Press = 7.16043966529141 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 281.84999 -12690.412 0 -12617.585 3575.2079 31607.883 16000 269.22096 -12688.001 0 -12618.437 -2358.1117 31679.895 Loop time of 92.0681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.938 ns/day, 25.574 hours/ns, 10.862 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.489 | 89.489 | 89.489 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53607 | 0.53607 | 0.53607 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.8301 | 1.8301 | 1.8301 | 0.0 | 1.99 Other | | 0.2133 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215533 ave 215533 max 215533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215533 Ave neighs/atom = 107.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.668128764867, Press = 4.45965626994059 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 269.22096 -12688.001 0 -12618.437 -2358.1117 31679.895 17000 280.89833 -12687.879 0 -12615.298 781.37933 31644.047 Loop time of 91.5836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.943 ns/day, 25.440 hours/ns, 10.919 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.737 | 89.737 | 89.737 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51568 | 0.51568 | 0.51568 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.92703 | 0.92703 | 0.92703 | 0.0 | 1.01 Other | | 0.4044 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214995 ave 214995 max 214995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214995 Ave neighs/atom = 107.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.746512594136, Press = 1.79100249712032 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 280.89833 -12687.879 0 -12615.298 781.37933 31644.047 18000 273.28504 -12690.03 0 -12619.416 -1330.7966 31660.982 Loop time of 94.9112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.364 hours/ns, 10.536 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.195 | 92.195 | 92.195 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44258 | 0.44258 | 0.44258 | 0.0 | 0.47 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.6158 | 1.6158 | 1.6158 | 0.0 | 1.70 Other | | 0.6575 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215204 ave 215204 max 215204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215204 Ave neighs/atom = 107.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936538116148, Press = 4.56794963795074 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 273.28504 -12690.03 0 -12619.416 -1330.7966 31660.982 19000 274.92133 -12689.069 0 -12618.032 769.57279 31641.099 Loop time of 91.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.945 ns/day, 25.404 hours/ns, 10.935 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.537 | 89.537 | 89.537 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21855 | 0.21855 | 0.21855 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.4157 | 1.4157 | 1.4157 | 0.0 | 1.55 Other | | 0.2821 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215388 ave 215388 max 215388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215388 Ave neighs/atom = 107.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858053226806, Press = 1.78734864363944 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 274.92133 -12689.069 0 -12618.032 769.57279 31641.099 20000 269.08515 -12692.301 0 -12622.772 -275.65836 31645.711 Loop time of 91.0704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.949 ns/day, 25.297 hours/ns, 10.981 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.864 | 88.864 | 88.864 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57657 | 0.57657 | 0.57657 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.3557 | 1.3557 | 1.3557 | 0.0 | 1.49 Other | | 0.2743 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215283 ave 215283 max 215283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215283 Ave neighs/atom = 107.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.770831684874, Press = 5.18094342102713 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 269.08515 -12692.301 0 -12622.772 -275.65836 31645.711 21000 271.34915 -12687.024 0 -12616.91 -894.15819 31664.296 Loop time of 89.3207 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.811 hours/ns, 11.196 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.489 | 87.489 | 87.489 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34081 | 0.34081 | 0.34081 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.3394 | 1.3394 | 1.3394 | 0.0 | 1.50 Other | | 0.1517 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215484 ave 215484 max 215484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215484 Ave neighs/atom = 107.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.662657635836, Press = 0.820286630958702 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 271.34915 -12687.024 0 -12616.91 -894.15819 31664.296 22000 272.61212 -12691.685 0 -12621.244 2974.3948 31610.345 Loop time of 88.1279 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.480 hours/ns, 11.347 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.649 | 86.649 | 86.649 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61437 | 0.61437 | 0.61437 | 0.0 | 0.70 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.69072 | 0.69072 | 0.69072 | 0.0 | 0.78 Other | | 0.1743 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214996 ave 214996 max 214996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214996 Ave neighs/atom = 107.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.674915068416, Press = 4.82787992943964 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 272.61212 -12691.685 0 -12621.244 2974.3948 31610.345 23000 274.4449 -12689.316 0 -12618.401 -3015.0526 31684.844 Loop time of 82.9366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.042 ns/day, 23.038 hours/ns, 12.057 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.277 | 81.277 | 81.277 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.19 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.37 | 1.37 | 1.37 | 0.0 | 1.65 Other | | 0.1281 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215431 ave 215431 max 215431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215431 Ave neighs/atom = 107.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786886819664, Press = 1.36047140049058 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 274.4449 -12689.316 0 -12618.401 -3015.0526 31684.844 24000 276.29779 -12687.686 0 -12616.293 2048.5956 31630.022 Loop time of 89.357 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.821 hours/ns, 11.191 timesteps/s 35.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.555 | 87.555 | 87.555 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45053 | 0.45053 | 0.45053 | 0.0 | 0.50 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1224 | 1.1224 | 1.1224 | 0.0 | 1.26 Other | | 0.2288 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215236 ave 215236 max 215236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215236 Ave neighs/atom = 107.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873755208336, Press = 2.22203390568455 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 276.29779 -12687.686 0 -12616.293 2048.5956 31630.022 25000 261.45885 -12690.381 0 -12622.822 454.07241 31639.807 Loop time of 85.1903 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.664 hours/ns, 11.738 timesteps/s 37.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.987 | 82.987 | 82.987 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42155 | 0.42155 | 0.42155 | 0.0 | 0.49 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4552 | 1.4552 | 1.4552 | 0.0 | 1.71 Other | | 0.3264 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215197 ave 215197 max 215197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215197 Ave neighs/atom = 107.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.81879533735, Press = 2.41426606826746 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 261.45885 -12690.381 0 -12622.822 454.07241 31639.807 26000 278.70897 -12689.397 0 -12617.382 -328.77069 31653.356 Loop time of 83.3091 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.141 hours/ns, 12.003 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.866 | 80.866 | 80.866 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66243 | 0.66243 | 0.66243 | 0.0 | 0.80 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5921 | 1.5921 | 1.5921 | 0.0 | 1.91 Other | | 0.1883 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215437 ave 215437 max 215437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215437 Ave neighs/atom = 107.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.766575075437, Press = 1.99452863919216 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 278.70897 -12689.397 0 -12617.382 -328.77069 31653.356 27000 270.8499 -12688.162 0 -12618.177 524.35076 31642.345 Loop time of 89.8701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.961 ns/day, 24.964 hours/ns, 11.127 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.628 | 87.628 | 87.628 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27557 | 0.27557 | 0.27557 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 1.5744 | 1.5744 | 1.5744 | 0.0 | 1.75 Other | | 0.3921 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215398 ave 215398 max 215398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215398 Ave neighs/atom = 107.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.765326842848, Press = 2.48387947205667 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 270.8499 -12688.162 0 -12618.177 524.35076 31642.345 28000 270.73328 -12689.208 0 -12619.253 -477.60558 31653.503 Loop time of 92.1848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.937 ns/day, 25.607 hours/ns, 10.848 timesteps/s 34.5% CPU use with 1 MPI tasks x no Oith 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.042 | 87.042 | 87.042 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42574 | 0.42574 | 0.42574 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.3624 | 1.3624 | 1.3624 | 0.0 | 1.53 Other | | 0.1719 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215060 ave 215060 max 215060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215060 Ave neighs/atom = 107.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.775416773939, Press = -3.38787412273648 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 255.97018 -12695.043 0 -12628.902 -252.53404 31644.911 29000 258.73197 -12693.282 0 -12626.428 -5046.8235 31701.335 Loop time of 89.0893 on 1 procs for 1000 steps with 2000 atoms Performance: 0.970 ns/day, 24.747 hours/ns, 11.225 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.976 | 86.976 | 86.976 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35733 | 0.35733 | 0.35733 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5424 | 1.5424 | 1.5424 | 0.0 | 1.73 Other | | 0.2134 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214818 ave 214818 max 214818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214818 Ave neighs/atom = 107.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.790810235539, Press = -1.42422371495372 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 258.73197 -12693.282 0 -12626.428 -5046.8235 31701.335 30000 251.57006 -12696.245 0 -12631.241 -354.3136 31642.607 Loop time of 91.1978 on 1 procs for 1000 steps with 2000 atoms Performance: 0.947 ns/day, 25.333 hours/ns, 10.965 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.893 | 88.893 | 88.893 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47145 | 0.47145 | 0.47145 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.5753 | 1.5753 | 1.5753 | 0.0 | 1.73 Other | | 0.2576 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214862 ave 214862 max 214862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214862 Ave neighs/atom = 107.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.771087152829, Press = 1.02764877700515 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 251.57006 -12696.245 0 -12631.241 -354.3136 31642.607 31000 251.28803 -12692.26 0 -12627.329 1762.1446 31627.29 Loop time of 92.2309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.937 ns/day, 25.620 hours/ns, 10.842 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.946 | 89.946 | 89.946 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40623 | 0.40623 | 0.40623 | 0.0 | 0.44 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4017 | 1.4017 | 1.4017 | 0.0 | 1.52 Other | | 0.4774 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215090 ave 215090 max 215090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215090 Ave neighs/atom = 107.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.694782255676, Press = -0.0150201899521467 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 251.28803 -12692.26 0 -12627.329 1762.1446 31627.29 32000 257.48316 -12695.819 0 -12629.288 1073.0567 31626.561 Loop time of 84.3233 on 1 procs for 1000 steps with 2000 atoms Performance: 1.025 ns/day, 23.423 hours/ns, 11.859 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.921 | 81.921 | 81.921 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87831 | 0.87831 | 0.87831 | 0.0 | 1.04 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4615 | 1.4615 | 1.4615 | 0.0 | 1.73 Other | | 0.06229 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214679 ave 214679 max 214679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214679 Ave neighs/atom = 107.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.703666606117, Press = -1.16043364904441 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 257.48316 -12695.819 0 -12629.288 1073.0567 31626.561 33000 249.41113 -12693.972 0 -12629.526 205.63049 31637.923 Loop time of 86.0867 on 1 procs for 1000 steps with 2000 atoms Performance: 1.004 ns/day, 23.913 hours/ns, 11.616 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.312 | 84.312 | 84.312 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30937 | 0.30937 | 0.30937 | 0.0 | 0.36 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3668 | 1.3668 | 1.3668 | 0.0 | 1.59 Other | | 0.09891 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215105 ave 215105 max 215105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215105 Ave neighs/atom = 107.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.805294084293, Press = -1.07745098308444 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 249.41113 -12693.972 0 -12629.526 205.63049 31637.923 34000 257.96452 -12694.582 0 -12627.926 876.55258 31631.283 Loop time of 91.5583 on 1 procs for 1000 steps with 2000 atoms Performance: 0.944 ns/day, 25.433 hours/ns, 10.922 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.562 | 89.562 | 89.562 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91669 | 0.91669 | 0.91669 | 0.0 | 1.00 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.88654 | 0.88654 | 0.88654 | 0.0 | 0.97 Other | | 0.1929 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215170 ave 215170 max 215170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215170 Ave neighs/atom = 107.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848769418212, Press = -1.15342884711872 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 257.96452 -12694.582 0 -12627.926 876.55258 31631.283 35000 249.94608 -12694.678 0 -12630.095 -1062.5598 31652.171 Loop time of 86.9737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.993 ns/day, 24.159 hours/ns, 11.498 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.835 | 84.835 | 84.835 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49608 | 0.49608 | 0.49608 | 0.0 | 0.57 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.3393 | 1.3393 | 1.3393 | 0.0 | 1.54 Other | | 0.3028 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215193 ave 215193 max 215193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215193 Ave neighs/atom = 107.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930715155283, Press = -2.00886544162722 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 249.94608 -12694.678 0 -12630.095 -1062.5598 31652.171 36000 251.43011 -12693.321 0 -12628.353 -3299.7104 31679.675 Loop time of 87.2082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.991 ns/day, 24.224 hours/ns, 11.467 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.394 | 85.394 | 85.394 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43441 | 0.43441 | 0.43441 | 0.0 | 0.50 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.0944 | 1.0944 | 1.0944 | 0.0 | 1.25 Other | | 0.2856 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215159 ave 215159 max 215159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215159 Ave neighs/atom = 107.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937251224614, Press = -0.531856883005609 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 251.43011 -12693.321 0 -12628.353 -3299.7104 31679.675 37000 257.04111 -12695.342 0 -12628.925 523.3165 31635.915 Loop time of 81.0962 on 1 procs for 1000 steps with 2000 atoms Performance: 1.065 ns/day, 22.527 hours/ns, 12.331 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.841 | 78.841 | 78.841 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44703 | 0.44703 | 0.44703 | 0.0 | 0.55 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.6364 | 1.6364 | 1.6364 | 0.0 | 2.02 Other | | 0.1722 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215074 ave 215074 max 215074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215074 Ave neighs/atom = 107.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869235816537, Press = 0.867366280291739 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 257.04111 -12695.342 0 -12628.925 523.3165 31635.915 38000 243.53291 -12694.415 0 -12631.488 1126.6745 31629.971 Loop time of 86.4998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.028 hours/ns, 11.561 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.25 | 84.25 | 84.25 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65436 | 0.65436 | 0.65436 | 0.0 | 0.76 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4032 | 1.4032 | 1.4032 | 0.0 | 1.62 Other | | 0.1922 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215004 ave 215004 max 215004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215004 Ave neighs/atom = 107.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840564524425, Press = -0.199545608246573 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 243.53291 -12694.415 0 -12631.488 1126.6745 31629.971 39000 252.78986 -12692.898 0 -12627.58 727.5286 31637.628 Loop time of 82.9413 on 1 procs for 1000 steps with 2000 atoms Performance: 1.042 ns/day, 23.039 hours/ns, 12.057 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | ma----------------------------------------------------------- Pair | 83.45 | 83.45 | 83.45 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39274 | 0.39274 | 0.39274 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.2627 | 1.2627 | 1.2627 | 0.0 | 1.48 Other | | 0.1476 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215083 ave 215083 max 215083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215083 Ave neighs/atom = 107.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.614602861939, Press = 2.81013407393783 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 338.03258 -12671.565 0 -12584.221 1989.4973 31663.501 40000 325.23044 -12671.594 0 -12587.557 -1559.6043 31704.404 Loop time of 87.1989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.991 ns/day, 24.222 hours/ns, 11.468 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.409 | 85.409 | 85.409 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55618 | 0.55618 | 0.55618 | 0.0 | 0.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.90724 | 0.90724 | 0.90724 | 0.0 | 1.04 Other | | 0.3267 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215200 ave 215200 max 215200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215200 Ave neighs/atom = 107.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.609386665481, Press = 0.813798896613131 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 325.23044 -12671.594 0 -12587.557 -1559.6043 31704.404 41000 341.42764 -12675.855 0 -12587.633 876.15535 31667.672 Loop time of 87.3133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.990 ns/day, 24.254 hours/ns, 11.453 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.886 | 84.886 | 84.886 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58355 | 0.58355 | 0.58355 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.5702 | 1.5702 | 1.5702 | 0.0 | 1.80 Other | | 0.2736 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214941 ave 214941 max 214941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214941 Ave neighs/atom = 107.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.615383045663, Press = 2.33705017846432 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 341.42764 -12675.855 0 -12587.633 876.15535 31667.672 42000 334.75629 -12687.224 0 -12615.996 -834.07123 31659.606 Loop time of 84.9915 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.609 hours/ns, 11.766 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.619 | 82.619 | 82.619 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4036 | 0.4036 | 0.4036 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 1.4026 | 1.4026 | 1.4026 | 0.0 | 1.65 Other | | 0.5662 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215364 ave 215364 max 215364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215364 Ave neighs/atom = 107.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.184155275755, Press = 0.464625234469847 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 275.66065 -12687.224 0 -12615.996 -834.07123 31659.606 43000 270.01501 -12689.18 0 -12619.411 548.61455 31640.631 Loop time of 89.7687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.962 ns/day, 24.936 hours/ns, 11.140 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.444 | 87.444 | 87.444 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43754 | 0.43754 | 0.43754 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.5443 | 1.5443 | 1.5443 | 0.0 | 1.72 Other | | 0.3423 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215503 ave 215503 max 215503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215503 Ave neighs/atom = 107.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218073030406, Press = 1.78608361194409 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 270.01501 -12689.18 0 -12619.411 548.61455 31640.631 44000 278.54237 -12686.532 0 -12614.559 -528.66029 31659.029 Loop time of 88.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.972 ns/day, 24.681 hours/ns, 11.255 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.488 | 86.488 | 86.488 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31607 | 0.31607 | 0.31607 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.6112 | 1.6112 | 1.6112 | 0.0 | 1.81 Other | | 0.436 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215544 ave 215544 max 215544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215544 Ave neighs/atom = 107.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.291533447978, Press = 0.90400018545156882 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 323.38057 -12672.747 0 -12589.188 -1126.7453 31694.287 45000 334.64504 -12672.707 0 -12586.237 1422.8227 31665.48 Loop time of 87.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.990 ns/day, 24.236 hours/ns, 11.461 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.907 | 84.907 | 84.907 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65692 | 0.65692 | 0.65692 | 0.0 | 0.75 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5604 | 1.5604 | 1.5604 | 0.0 | 1.79 Other | | 0.127 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215084 ave 215084 max 215084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215084 Ave neighs/atom = 107.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.441357501657, Press = 2.53398837394117 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 334.64504 -12672.707 0 -12586.237 1422.8227 31665.48 46000 324.09212 -12674.94 0 -12591.198 -138.09534 31681.583 Loop time of 72.0662 on 1 procs for 1000 steps with 2000 atoms Performance: 1.199 ns/day, 20.018 hours/ns, 13.876 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.764 | 69.764 | 69.764 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63275 | 0.63275 | 0.63275 | 0.0 | 0.88 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.339 | 1.339 | 1.339 | 0.0 | 1.86 Other | | 0.3305 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215320 ave 215320 max 215320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215320 Ave neighs/atom = 107.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.390514113175, Press = 0.22326085125407 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 324.09212 -12674.94 0 -12591.198 -138.09534 31681.583 47000 336.01745 -12671.975 0 -12585.151 -314.5081 31689.495 Loop time of 76.5985 on 1 procs for 1000 steps with 2000 atoms Performance: 1.128 ns/day, 21.277 hours/ns, 13.055 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.072 | 75.072 | 75.072 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20951 | 0.20951 | 0.20951 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.154 | 1.154 | 1.154 | 0.0 | 1.51 Other | | 0.1628 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215231 ave 215231 max 215231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215231 Ave neighs/atom = 107.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.381579087434, Press = -0.510861418135698 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 273.93853 -12687.422 0 -12616.638 -1044.8916 31664.803 48000 268.31362 -12688.646 0 -12619.316 2342.4459 31624.368 Loop time of 79.099 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.972 hours/ns, 12.642 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.914 | 76.914 | 76.914 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55097 | 0.55097 | 0.55097 | 0.0 | 0.70 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 1.442 | 1.442 | 1.442 | 0.0 | 1.82 Other | | 0.1918 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215242 ave 215242 max 215242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215242 Ave neighs/atom = 107.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.38573169654, Press = 1.51935304064767 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 268.31362 -12688.646 0 -12619.316 2342.4459 31624.368 49000 278.13423 -12689.581 0 -12617.714 -2329.9318 31672.237 Loop time of 76.0791 on 1 procs for 1000 steps with 2000 atoms Performance: 1.136 ns/day, 21.133 hours/ns, 13.144 timesteps/s 42.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.275 | 74.275 | 74.275 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50431 | 0.50431 | 0.50431 | 0.0 | 0.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.1084 | 1.1084 | 1.1084 | 0.0 | 1.46 Other | | 0.1916 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215301 ave 215301 max 215301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215301 Ave neighs/atom = 107.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427048175876, Press = 0.647072791013241 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 278.13423 -12689.581 0 -12617.714 -2329.9318 31672.237 50000 283.15496 -12689.265 0 -12616.1 2553.5153 31621.663 Loop time of 75.7245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.141 ns/day, 21.035 hours/ns, 13.206 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.323 | 73.323 | 73.323 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41182 | 0.41182 | 0.41182 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.7984 | 1.7984 | 1.7984 | 0.0 | 2.37 Other | | 0.1916 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215526 ave 215526 max 215526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215526 Ave neighs/atom = 107.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.428192701152, Press = 1.25981616891351 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 283.15496 -12689.265 0 -12616.1 2553.5153 31621.663 51000 266.43848 -12689.116 0 -12620.271 -5015.2961 31706.334 Loop time of 78.4046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.779 hours/ns, 12.754 timesteps/s 40.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.301 | 76.301 | 76.301 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31201 | 0.31201 | 0.31201 | 0.0 | 0.40 Output | 0.064958 | 0.064958 | 0.064958 | 0.0 | 0.08 Modify | 1.1421 | 1.1421 | 1.1421 | 0.0 | 1.46 Other | | 0.5842 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215295 ave 215295 max 215295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215295 Ave neighs/atom = 107.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448451640939, Press = 1.18003270514814 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 266.43848 -12689.116 0 -12620.271 -5015.2961 31706.334 52000 275.00614 -12687.191 0 -12616.132 2699.199 31624.838 Loop time of 78.9486 on 1 procs for 1000 steps with 2000 atoms Performance: 1.094 ns/day, 21.930 hours/ns, 12.666 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.828 | 77.828 | 77.828 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28311 | 0.28311 | 0.28311 | 0.0 | 0.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.73904 | 0.73904 | 0.73904 | 0.0 | 0.94 Other | | 0.09823 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215366 ave 215366 max 215366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215366 Ave neighs/atom = 107.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456371081341, Press = 0.268231720945294 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 275.00614 -12687.191 0 -12616.132 2699.199 31624.838 53000 271.17943 -12688.04 0 -12617.969 -1331.8682 31667.017 Loop time of 73.5691 on 1 procs for 1000 steps with 2000 atoms Performance: 1.174 ns/day, 20.436 hours/ns, 13.593 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.849 | 71.849 | 71.849 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33793 | 0.33793 | 0.33793 | 0.0 | 0.46 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.1531 | 1.1531 | 1.1531 | 0.0 | 1.57 Other | | 0.2293 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215283 ave 215283 max 215283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215283 Ave neighs/atom = 107.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.508746537989, Press = 1.66174408619457 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 271.17943 -12688.04 0 -12617.969 -1331.8682 31667.017 54000 275.01912 -12687.534 0 -12616.472 332.40244 31646.722 Loop time of 77.3926 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.498 hours/ns, 12.921 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.92 | 75.92 | 75.92 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2715 | 0.2715 | 0.2715 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.99309 | 0.99309 | 0.99309 | 0.0 | 1.28 Other | | 0.2083 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215149 ave 215149 max 215149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215149 Ave neighs/atom = 107.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.509000313762, Press = 0.572908464482107 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 275.01912 -12687.534 0 -12616.472 332.40244 31646.722 55000 270.11665 -12691.069 0 -12621.273 130.00444 31645.433 Loop time of 76.7995 on 1 procs for 1000 steps with 2000 atoms Performance: 1.125 ns/day, 21.333 hours/ns, 13.021 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.798 | 74.798 | 74.798 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58366 | 0.58366 | 0.58366 | 0.0 | 0.76 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.1844 | 1.1844 | 1.1844 | 0.0 | 1.54 Other | | 0.2336 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215458 ave 215458 max 215458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215458 Ave neighs/atom = 107.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.506594780631, Press = 1.71806527140036 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 270.11665 -12691.069 0 -12621.273 130.00444 31645.433 56000 279.54152 -12690.616 0 -12618.385 -2107.8879 31669.175 Loop time of 78.0977 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.694 hours/ns, 12.804 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.354 | 76.354 | 76.354 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48274 | 0.48274 | 0.48274 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.99017 | 0.99017 | 0.99017 | 0.0 | 1.27 Other | | 0.2706 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215049 ave 215049 max 215049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215049 Ave neighs/atom = 107.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.482939846257, Press = -0.464826557671908 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 279.54152 -12690.616 0 -12618.385 -2107.8879 31669.175 57000 269.79872 -12689.955 0 -12620.242 4189.3755 31600.331 Loop time of 74.7211 on 1 procs for 1000 steps with 2000 atoms Performance: 1.156 ns/day, 20.756 hours/ns, 13.383 timesteps/s 42.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.236 | 73.236 | 73.236 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42972 | 0.42972 | 0.42972 | 0.0 | 0.58 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.98105 | 0.98105 | 0.98105 | 0.0 | 1.31 Other | | 0.07446 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215469 ave 215469 max 215469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215469 Ave neighs/atom = 107.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423944327514, Press = 1.92688320107658 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 269.79872 -12689.955 0 -12620.242 4189.3755 31600.331 58000 275.70043 -12688.171 0 -12616.933 -2443.4221 31676.294 Loop time of 73.4806 on 1 procs for 1000 steps with 2000 atoms Performance: 1.176 ns/day, 20.411 hours/ns, 13.609 timesteps/s 43.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.587 | 71.587 | 71.587 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41789 | 0.41789 | 0.41789 | 0.0 | 0.57 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3117 | 1.3117 | 1.3117 | 0.0 | 1.79 Other | | 0.1636 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215133 ave 215133 max 215133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215133 Ave neighs/atom = 107.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42626857123, Press = 0.945698140263231 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 275.70043 -12688.171 0 -12616.933 -2443.4221 31676.294 59000 272.52949 -12691.173 0 -12620.754 1729.1978 31626.072 Loop time of 73.4974 on 1 procs for 1000 steps with 2000 atoms Performance: 1.176 ns/day, 20.416 hours/ns, 13.606 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.918 | 71.918 | 71.918 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40483 | 0.40483 | 0.40483 | 0.0 | 0.55 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.99951 | 0.99951 | 0.99951 | 0.0 | 1.36 Other | | 0.1752 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215580 ave 215580 max 215580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215580 Ave neighs/atom = 107.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418909448991, Press = 0.591317545205732 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 272.52949 -12691.173 0 -12620.754 1729.1978 31626.072 60000 272.29924 -12688.989 0 -12618.63 -166.1959 31652.428 Loop time of 73.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.175 ns/day, 20.428 hours/ns, 13.598 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.826 | 71.826 | 71.826 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37222 | 0.37222 | 0.37222 | 0.0 | 0.51 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 1.0608 | 1.0608 | 1.0608 | 0.0 | 1.44 Other | | 0.2823 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215262 ave 215262 max 215262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215262 Ave neighs/atom = 107.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.381923822554, Press = 1.51924116983424 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 272.29924 -12688.989 0 -12618.63 -166.1959 31652.428 61000 273.51288 -12689.661 0 -12618.988 -1906.4109 31670.047 Loop time of 72.5187 on 1 procs for 1000 steps with 2000 atoms Performance: 1.191 ns/day, 20.144 hours/ns, 13.790 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.226 | 71.226 | 71.226 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26823 | 0.26823 | 0.26823 | 0.0 | 0.37 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.74347 | 0.74347 | 0.74347 | 0.0 | 1.03 Other | | 0.2813 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215175 ave 215175 max 215175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215175 Ave neighs/atom = 107.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363510292689, Press = 0.592041214703338 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 273.51288 -12689.661 0 -12618.988 -1906.4109 31670.047 62000 269.50171 -12689.101 0 -12619.464 3326.696 31611.734 Loop time of 72.2215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.196 ns/day, 20.062 hours/ns, 13.846 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.39 | 70.39 | 70.39 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42168 | 0.42168 | 0.42168 | 0.0 | 0.58 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 1.3275 | 1.3275 | 1.3275 | 0.0 | 1.84 Other | | 0.082 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215261 ave 215261 max 215261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215261 Ave neighs/atom = 107.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.30354327425, Press = 0.856641759007988 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 269.50171 -12689.101 0 -12619.464 3326.696 31611.734 63000 275.57769 -12689.1 0 -12617.893 -2294.1537 31678.501 Loop time of 73.3947 on 1 procs for 1000 steps with 2000 atoms Performance: 1.177 ns/day, 20.387 hours/ns, 13.625 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.615 | 71.615 | 71.615 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35336 | 0.35336 | 0.35336 | 0.0 | 0.48 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2143 | 1.2143 | 1.2143 | 0.0 | 1.65 Other | | 0.212 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215353 ave 215353 max 215353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215353 Ave neighs/atom = 107.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.31111250174, Press = 1.83425033544299 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 275.57769 -12689.1 0 -12617.893 -2294.1537 31678.501 64000 266.80384 -12687.692 0 -12618.753 1782.9206 31629.895 Loop time of 76.0723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.136 ns/day, 21.131 hours/ns, 13.145 timesteps/s 41.9% CPU use with 1 MPI tasks x nP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.63 | 70.63 | 70.63 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58328 | 0.58328 | 0.58328 | 0.0 | 0.80 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4241 | 1.4241 | 1.4241 | 0.0 | 1.96 Other | | 0.05765 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215078 ave 215078 max 215078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215078 Ave neighs/atom = 107.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.136548903501, Press = 0.293338114257812 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 339.03447 -12671.991 0 -12584.388 3868.4431 31641.253 65000 330.16538 -12673.612 0 -12588.3 -3605.4569 31721.633 Loop time of 69.8365 on 1 procs for 1000 steps with 2000 atoms Performance: 1.237 ns/day, 19.399 hours/ns, 14.319 timesteps/s 45.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.281 | 68.281 | 68.281 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34029 | 0.34029 | 0.34029 | 0.0 | 0.49 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 1.1536 | 1.1536 | 1.1536 | 0.0 | 1.65 Other | | 0.06125 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215239 ave 215239 max 215239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215239 Ave neighs/atom = 107.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.155783585738, Press = 1.67362712705694 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 330.16538 -12673.612 0 -12588.3 -3605.4569 31721.633 66000 331.19399 -12673.355 0 -12587.777 2683.9612 31651.734 Loop time of 67.5998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.278 ns/day, 18.778 hours/ns, 14.793 timesteps/s 47.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.085 | 66.085 | 66.085 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45037 | 0.45037 | 0.45037 | 0.0 | 0.67 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.8922 | 0.8922 | 0.8922 | 0.0 | 1.32 Other | | 0.1721 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215207 ave 215207 max 215207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215207 Ave neighs/atom = 107.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.157658582311, Press = 0.832914271129561 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 331.19399 -12673.355 0 -12587.777 2683.9612 31651.734 67000 333.58936 -12670.753 0 -12584.556 -2063.5624 31708.687 Loop time of 70.6234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.223 ns/day, 19.618 hours/ns, 14.160 timesteps/s 45.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.825 | 68.825 | 68.825 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30754 | 0.30754 | 0.30754 | 0.0 | 0.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3197 | 1.3197 | 1.3197 | 0.0 | 1.87 Other | | 0.1715 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215147 ave 215147 max 215147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215147 Ave neighs/atom = 107.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.114601043514, Press = 1.11022353454197 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 333.58936 -12670.753 0 -12584.556 -2063.5624 31708.687 68000 323.74418 -12671.958 0 -12588.305 2724.8227 31651.7 Loop time of 66.3022 on 1 procs for 1000 steps with 2000 atoms Performance: 1.303 ns/day, 18.417 hours/ns, 15.082 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.887 | 64.887 | 64.887 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57255 | 0.57255 | 0.57255 | 0.0 | 0.86 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.80109 | 0.80109 | 0.80109 | 0.0 | 1.21 Other | | 0.04115 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215364 ave 215364 max 215364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215364 Ave neighs/atom = 107.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.151300330514, Press = 1.1714812550027 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 323.74418 -12671.958 0 -12588.305 2724.8227 31651.7 69000 340.06554 -12671.884 0 -12584.014 -1703.0805 31702.047 Loop time of 65.8732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.298 hours/ns, 15.181 timesteps/s 48.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.012 | 64.012 | 64.012 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27497 | 0.27497 | 0.27497 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.3654 | 1.3654 | 1.3654 | 0.0 | 2.07 Other | | 0.2205 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215289 ave 215289 max 215289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215289 Ave neighs/atom = 107.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.179474087169, Press = 0.861788666592032 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 340.06554 -12671.884 0 -12584.014 -1703.0805 31702.047 70000 325.1375 -12675.734 0 -12591.722 188.93423 31676.699 Loop time of 68.0084 on 1 procs for 1000 steps with 2000 atoms Performance: 1.270 ns/day, 18.891 hours/ns, 14.704 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.671 | 66.671 | 66.671 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44135 | 0.44135 | 0.44135 | 0.0 | 0.65 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.74048 | 0.74048 | 0.74048 | 0.0 | 1.09 Other | | 0.1554 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215384 ave 215384 max 215384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215384 Ave neighs/atom = 107.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153640384907, Press = 1.01185952465163 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 325.1375 -12675.734 0 -12591.722 188.93423 31676.699 71000 329.94901 -12671.94 0 -12586.684 80.564222 31682.803 Loop time of 66.9576 on 1 procs for 1000 steps with 2000 atoms Performance: 1.290 ns/day, 18.599 hours/ns, 14.935 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.415 | 65.415 | 65.415 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33974 | 0.33974 | 0.33974 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.1211 | 1.1211 | 1.1211 | 0.0 | 1.67 Other | | 0.0816 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214983 ave 214983 max 214983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214983 Ave neighs/atom = 107.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.130088727099, Press = 1.13926753286023 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 329.94901 -12671.94 0 -12586.684 80.564222 31682.803 72000 323.42669 -12670.207 0 -12586.636 1484.5391 31666.46 Loop time of 70.4582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.226 ns/day, 19.572 hours/ns, 14.193 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.716 | 68.716 | 68.716 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39909 | 0.39909 | 0.39909 | 0.0 | 0.57 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.086 | 1.086 | 1.086 | 0.0 | 1.54 Other | | 0.2569 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215270 ave 215270 max 215270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215270 Ave neighs/atom = 107.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.092014777727, Press = 0.789808483957349 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 323.42669 -12670.207 0 -12586.636 1484.5391 31666.46 73000 341.81545 -12675.656 0 -12587.334 -3734.8875 31719.64 Loop time of 69.4812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.300 hours/ns, 14.392 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.03 | 68.03 | 68.03 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33538 | 0.33538 | 0.33538 | 0.0 | 0.48 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0054 | 1.0054 | 1.0054 | 0.0 | 1.45 Other | | 0.1106 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215484 ave 215484 max 215484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215484 Ave neighs/atom = 107.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.100927426573, Press = 1.32367976545977 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 341.81545 -12675.656 0 -12587.334 -3734.8875 31719.64 74000 338.77257 -12677.349 0 -12589.814 3056.8215 31638.16 Loop time of 66.3934 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.443 hours/ns, 15.062 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.974 | 64.974 | 64.974 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45057 | 0.45057 | 0.45057 | 0.0 | 0.68 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.90698 | 0.90698 | 0.90698 | 0.0 | 1.37 Other | | 0.06152 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215375 ave 215375 max 215375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215375 Ave neighs/atom = 107.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.05742253074, Press = 0.644804917221003 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 338.77257 -12677.349 0 -12589.814 3056.8215 31638.16 75000 337.15507 -12670.533 0 -12583.415 -2459.0611 31715.832 Loop time of 68.9291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.253 ns/day, 19.147 hours/ns, 14.508 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67 | 67 | 67 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4751 | 0.4751 | 0.4751 | 0.0 | 0.69 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.1273 | 1.1273 | 1.1273 | 0.0 | 1.64 Other | | 0.327 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215397 ave 215397 max 215397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215397 Ave neighs/atom = 107.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078441412839, Press = 1.13044869545421 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 337.15507 -12670.533 0 -12583.415 -2459.0611 31715.832 76000 327.26314 -12672.588 0 -12588.026 2179.0638 31657.512 Loop time of 66.8431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.293 ns/day, 18.568 hours/ns, 14.960 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.545 | 65.545 | 65.545 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20761 | 0.20761 | 0.20761 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.99264 | 0.99264 | 0.99264 | 0.0 | 1.49 Other | | 0.09829 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215204 ave 215204 max 215204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215204 Ave neighs/atom = 107.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.086377779219, Press = 0.780645937426104 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 327.26314 -12672.588 0 -12588.026 2179.0638 31657.512 77000 337.0243 -12673.291 0 -12586.207 -517.42838 31689.533 Loop time of 64.8405 on 1 procs for 1000 steps with 2000 atoms Performance: 1.333 ns/day, 18.011 hours/ns, 15.422 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.139 | 63.139 | 63.139 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38111 | 0.38111 | 0.38111 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.1257 | 1.1257 | 1.1257 | 0.0 | 1.74 Other | | 0.1951 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215287 ave 215287 max 215287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215287 Ave neighs/atom = 107.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13961374195, Press = 1.03730720640182 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 337.0243 -12673.291 0 -12586.207 -517.42838 31689.533 78000 334.90509 -12674.026 0 -12587.489 191.41871 31679.165 Loop time of 67.5088 on 1 procs for 1000 steps with 2000 atoms Performance: 1.280 ns/day, 18.752 hours/ns, 14.813 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.723 | 65.723 | 65.723 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54374 | 0.54374 | 0.54374 | 0.0 | 0.81 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.87821 | 0.87821 | 0.87821 | 0.0 | 1.30 Other | | 0.3633 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215192 ave 215192 max 215192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215192 Ave neighs/atom = 107.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.139290572102, Press = 0.578838528935513 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 334.90509 -12674.026 0 -12587.489 191.41871 31679.165 79000 331.07461 -12671.352 0 -12585.805 -210.86463 31688.281 Loop time of 65.8468 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.291 hours/ns, 15.187 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.061 | 64.061 | 64.061 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32788 | 0.32788 | 0.32788 | 0.0 | 0.50 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.2334 | 1.2334 | 1.2334 | 0.0 | 1.87 Other | | 0.2245 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215154 ave 215154 max 215154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215154 Ave neighs/atom = 107.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.148599987964, Press = 1.14036485574879 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 331.07461 -12671.352 0 -12585.805 -210.86463 31688.281 80000 336.96157 -12673.092 0 -12586.024 1138.7527 31671.743 Loop time of 64.968 on 1 procs for 1000 steps with 2000 atoms Performance: 1.330 ns/day, 18.047 hours/ns, 15.392 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.536 | 63.536 | 63.536 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.0015 | 1.0015 | 1.0015 | 0.0 | 1.54 Other | | 0.2774 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215242 ave 215242 max 215242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215242 Ave neighs/atom = 107.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.125838083094, Press = 0.584037600892298 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 336.96157 -12673.092 0 -12586.024 1138.7527 31671.743 81000 329.18285 -12670.499 0 -12585.441 -1616.8905 31707.204 Loop time of 63.6505 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.681 hours/ns, 15.711 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.283 | 62.283 | 62.283 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24239 | 0.24239 | 0.24239 | 0.0 | 0.38 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.85216 | 0.85216 | 0.85216 | 0.0 | 1.34 Other | | 0.2727 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215115 ave 215115 max 215115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215115 Ave neighs/atom = 107.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.084882782404, Press = 1.15010236385815 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 329.18285 -12670.499 0 -12585.441 -1616.8905 31707.204 82000 325.3346 -12675.232 0 -12591.168 4110.9987 31635.336 Loop time of 62.6078 on 1 procs for 1000 steps with 2000 atoms Performance: 1.380 ns/day, 17.391 hours/ns, 15.972 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.679 | 60.679 | 60.679 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32779 | 0.32779 | 0.32779 | 0.0 | 0.52 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3069 | 1.3069 | 1.3069 | 0.0 | 2.09 Other | | 0.2939 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215137 ave 215137 max 215137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215137 Ave neighs/atom = 107.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056824767861, Press = 0.340664643955726 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 325.3346 -12675.232 0 -12591.168 4110.9987 31635.336 83000 334.50527 -12674.584 0 -12588.151 -2318.3513 31709.239 Loop time of 63.9446 on 1 procs for 1000 steps with 2000 atoms Performance: 1.351 ns/day, 17.762 hours/ns, 15.639 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.739 | 62.739 | 62.739 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27046 | 0.27046 | 0.27046 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.81667 | 0.81667 | 0.81667 | 0.0 | 1.28 Other | | 0.1183 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214755 ave 214755 max 214755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214755 Ave neighs/atom = 107.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.05129735925, Press = 1.08485656684984 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 334.50527 -12674.584 0 -12588.151 -2318.3513 31709.239 84000 331.8095 -12674.491 0 -12588.754 792.32974 31674.411 Loop time of 63.5448 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.651 hours/ns, 15.737 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.219 | 62.219 | 62.219 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34828 | 0.34828 | 0.34828 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.83785 | 0.83785 | 0.83785 | 0.0 | 1.32 Other | | 0.1395 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214942 ave 214942 max 214942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214942 Ave neighs/atom = 107.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.036238137232, Press = 0.800918392623887 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 331.8095 -12674.491 0 -12588.754 792.32974 31674.411 85000 341.48837 -12673.683 0 -12585.446 33.173922 31680.997 Loop time of 64.1276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.813 hours/ns, 15.594 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.747 | 62.747 | 62.747 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18124 | 0.18124 | 0.18124 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.0968 | 1.0968 | 1.0968 | 0.0 | 1.71 Other | | 0.1023 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214870 ave 214870 max 214870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214870 Ave neighs/atom = 107.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056995338646, Press = 0.613878851367302 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 341.48837 -12673.683 0 -12585.446 33.173922 31680.997 86000 325.31 -12675.284 0 -12591.227 417.96022 31675.087 Loop time of 65.5253 on 1 procs for 1000 steps with 2000 atoms Performance: 1.319 ns/day, 18.201 hours/ns, 15.261 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.173 | 64.173 | 64.173 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20597 | 0.20597 | 0.20597 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.92999 | 0.92999 | 0.92999 | 0.0 | 1.42 Other | | 0.2167 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215351 ave 215351 max 215351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215351 Ave neighs/atom = 107.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.052473000024, Press = 0.638933817673209 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 325.31 -12675.284 0 -12591.227 417.96022 31675.087 87000 339.29116 -12674.146 0 -12586.476 860.48817 31673.296 Loop time of 64.659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.336 ns/day, 17.961 hours/ns, 15.466 timesteps/s 48.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.935 | 62.935 | 62.935 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40525 | 0.40525 | 0.40525 | 0.0 | 0.63 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.0864 | 1.0864 | 1.0864 | 0.0 | 1.68 Other | | 0.2325 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215139 ave 215139 max 215139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215139 Ave neighs/atom = 107.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.02266669556, Press = 0.610057503040582 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 339.29116 -12674.146 0 -12586.476 860.48817 31673.296 88000 339.92989 -12676.736 0 -12588.901 -2396.2931 31706.866 Loop time of 62.6189 on 1 procs for 1000 steps with 2000 atoms Performance: 1.380 ns/day, 17.394 hours/ns, 15.970 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.311 | 60.311 | 60.311 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5888 | 0.5888 | 0.5888 | 0.0 | 0.94 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.3731 | 1.3731 | 1.3731 | 0.0 | 2.19 Other | | 0.346 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214998 ave 214998 max 214998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214998 Ave neighs/atom = 107.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997061777366, Press = 0.488104357458355 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 339.92989 -12676.736 0 -12588.901 -2396.2931 31706.866 89000 323.5423 -12669.395 0 -12585.794 2996.5146 31656.4 Loop time of 63.9384 on 1 procs for 1000 steps with 2000 atoms Performance: 1.351 ns/day, 17.761 hours/ns, 15.640 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.493 | 62.493 | 62.493 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47941 | 0.47941 | 0.47941 | 0.0 | 0.75 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.81726 | 0.81726 | 0.81726 | 0.0 | 1.28 Other | | 0.1484 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214876 ave 214876 max 214876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214876 Ave neighs/atom = 107.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012878835607, Press = 1.10446487514744 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 323.5423 -12669.395 0 -12585.794 2996.5146 31656.4 90000 329.71891 -12675.653 0 -12590.457 -2392.6309 31707.565 Loop time of 63.4275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.362 ns/day, 17.619 hours/ns, 15.766 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.86 | 61.86 | 61.86 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35388 | 0.35388 | 0.35388 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.98124 | 0.98124 | 0.98124 | 0.0 | 1.55 Other | | 0.2324 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214904 ave 214904 max 214904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214904 Ave neighs/atom = 107.452 Neighbor list builds = 0 Dangerous builds = 0 31683.23637203 ALL DONE Total wall time: 2:00:45