LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.36353 5.36353 5.36353 Created orthogonal box = (0 0 0) to (53.6353 53.6353 53.6353) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 15.898 ghost atom cutoff = 15.898 binsize = 7.949, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.844 | 7.844 | 7.844 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -4459.5852 0 -4328.7291 905.85095 154294.99 1000 259.67486 -4314.4279 0 -4180.1991 31.778556 158068.63 Loop time of 20.8929 on 1 procs for 1000 steps with 4000 atoms Performance: 4.135 ns/day, 5.804 hours/ns, 47.863 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.631 | 20.631 | 20.631 | 0.0 | 98.75 Neigh | 0.0393 | 0.0393 | 0.0393 | 0.0 | 0.19 Comm | 0.04283 | 0.04283 | 0.04283 | 0.0 | 0.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.77 Other | | 0.01902 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10897 ave 10897 max 10897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.09718e+06 ave 1.09718e+06 max 1.09718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1097179 Ave neighs/atom = 274.295 Neighbor list builds = 1 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 259.67486 -4314.4279 0 -4180.1991 31.778556 158068.63 2000 245.26408 -4323.5527 0 -4196.7729 -173.67581 157922.49 Loop time of 19.1924 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.104 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.926 | 18.926 | 18.926 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090603 | 0.090603 | 0.090603 | 0.0 | 0.47 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.81 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.09251e+06 ave 1.09251e+06 max 1.09251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1092513 Ave neighs/atom = 273.128 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 245.26408 -4323.5527 0 -4196.7729 -173.67581 157922.49 3000 251.82224 -4319.5508 0 -4189.381 24.724092 157940.21 Loop time of 21.0021 on 1 procs for 1000 steps with 4000 atoms Performance: 4.114 ns/day, 5.834 hours/ns, 47.614 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.775 | 17.775 | 17.775 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067917 | 0.067917 | 0.067917 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1383 | 0.1383 | 0.1383 | 0.0 | 0.77 Other | | 0.02766 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10897 ave 10897 max 10897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08861e+06 ave 1.08861e+06 max 1.08861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1088612 Ave neighs/atom = 272.153 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 312.16685 -4285.0091 0 -4123.6466 209.99022 158798.43 4000 302.42062 -4290.558 0 -4134.2334 422.39778 158558.42 Loop time of 20.5802 on 1 procs for 1000 steps with 4000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.590 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.289 | 20.289 | 20.289 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06335 | 0.06335 | 0.06335 | 0.0 | 0.31 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.20799 | 0.20799 | 0.20799 | 0.0 | 1.01 Other | | 0.02014 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08358e+06 ave 1.08358e+06 max 1.08358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1083577 Ave neighs/atom = 270.894 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 302.42062 -4290.558 0 -4134.2334 422.39778 158558.42 5000 314.92128 -4284.2808 0 -4121.4945 -257.26335 159035.82 Loop time of 21.8066 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.057 hours/ns, 45.858 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.532 | 21.532 | 21.532 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072177 | 0.072177 | 0.072177 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1824 | 0.1824 | 0.1824 | 0.0 | 0.84 Other | | 0.01949 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0864e+06 ave 1.0864e+06 max 1.0864e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1086398 Ave neighs/atom = 271.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.772603271424, Press = 25.8167715750566 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 333.75274 -4272.9676 0 -4100.447 -162.41982 159305.33 6000 336.08529 -4280.266 0 -4106.5397 -15.558795 159059.69 Loop time of 21.6427 on 1 procs for 1000 steps with 4000 atoms Performance: 3.992 ns/day, 6.012 hours/ns, 46.205 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.408 | 21.408 | 21.408 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05983 | 0.05983 | 0.05983 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13047 | 0.13047 | 0.13047 | 0.0 | 0.60 Other | | 0.04432 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10899 ave 10899 max 10899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07828e+06 ave 1.07828e+06 max 1.07828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1078276 Ave neighs/atom = 269.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.039620887061, Press = -5.08295039872266 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 336.08529 -4280.266 0 -4106.5397 -15.558795 159059.69 7000 330.32852 -4275.0533 0 -4104.3027 -539.51292 159421.34 Loop time of 26.6335 on 1 procs for 1000 steps with 4000 atoms Performance: 3.244 ns/day, 7.398 hours/ns, 37.547 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 | 26.17 | 26.17 | 26.17 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077324 | 0.077324 | 0.077324 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.35488 | 0.35488 | 0.35488 | 0.0 | 1.33 Other | | 0.03171 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10905 ave 10905 max 10905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08079e+06 ave 1.08079e+06 max 1.08079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080790 Ave neighs/atom = 270.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.38423644762, Press = -2.43474853336577 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 330.32852 -4275.0533 0 -4104.3027 -539.51292 159421.34 8000 332.51982 -4274.4199 0 -4102.5367 779.19882 158837.22 Loop time of 26.3813 on 1 procs for 1000 steps with 4000 atoms Performance: 3.275 ns/day, 7.328 hours/ns, 37.906 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.014 | 26.014 | 26.014 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044223 | 0.044223 | 0.044223 | 0.0 | 0.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29064 | 0.29064 | 0.29064 | 0.0 | 1.10 Other | | 0.03231 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07691e+06 ave 1.07691e+06 max 1.07691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1076912 Ave neighs/atom = 269.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410032944043, Press = 3.67843133049051 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 332.51982 -4274.4199 0 -4102.5367 779.19882 158837.22 9000 329.73781 -4273.5386 0 -4103.0934 -187.72098 159294.41 Loop time of 26.7973 on 1 procs for 1000 steps with 4000 atoms Performance: 3.224 ns/day, 7.444 hours/ns, 37.317 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.292 | 26.292 | 26.292 | 0.0 | 98.12 Neigh | 0.072263 | 0.072263 | 0.072263 | 0.0 | 0.27 Comm | 0.061289 | 0.061289 | 0.061289 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26677 | 0.26677 | 0.26677 | 0.0 | 1.00 Other | | 0.1046 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10907 ave 10907 max 10907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08097e+06 ave 1.08097e+06 max 1.08097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080974 Ave neighs/atom = 270.243 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.511881360255, Press = 0.262837065230463 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 329.73781 -4273.5386 0 -4103.0934 -187.72098 159294.41 10000 328.08612 -4280.1116 0 -4110.5201 696.71194 158722.59 Loop time of 23.0827 on 1 procs for 1000 steps with 4000 atoms Performance: 3.743 ns/day, 6.412 hours/ns, 43.323 timesteps/s 54.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.821 | 22.821 | 22.821 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060385 | 0.060385 | 0.060385 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1821 | 0.1821 | 0.1821 | 0.0 | 0.79 Other | | 0.01876 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10899 ave 10899 max 10899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07768e+06 ave 1.07768e+06 max 1.07768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1077680 Ave neighs/atom = 269.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.203854336171, Press = 1.33415494555725 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 328.08612 -4280.1116 0 -4110.5201 696.71194 158722.59 11000 328.3688 -4274.1566 0 -4104.419 141.7785 159124.98 Loop time of 21.7374 on 1 procs for 1000 steps with 4000 atoms Performance: 3.975 ns/day, 6.038 hours/ns, 46.004 timesteps/s 58.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.376 | 21.376 | 21.376 | 0.0 | 98.34 Neigh | 0.062031 | 0.062031 | 0.062031 | 0.0 | 0.29 Comm | 0.058699 | 0.058699 | 0.058699 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20945 | 0.20945 | 0.20945 | 0.0 | 0.96 Other | | 0.0313 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10897 ave 10897 max 10897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07876e+06 ave 1.07876e+06 max 1.07876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1078765 Ave neighs/atom = 269.691 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.107369920182, Press = 0.32826167991813 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 328.3688 -4274.1566 0 -4104.419 141.7785 159124.98 12000 323.07624 -4276.406 0 -4109.4042 312.94761 158980.16 Loop time of 22.957 on 1 procs for 1000 steps with 4000 atoms Performance: 3.764 ns/day, 6.377 hours/ns, 43.560 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.568 | 22.568 | 22.568 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077905 | 0.077905 | 0.077905 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29148 | 0.29148 | 0.29148 | 0.0 | 1.27 Other | | 0.01983 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0809e+06 ave 1.0809e+06 max 1.0809e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080904 Ave neighs/atom = 270.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87634467649, Press = 2.90724080091525 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 323.07624 -4276.406 0 -4109.4042 312.94761 158980.16 13000 330.72075 -4274.7736 0 -4103.8203 -27.613256 159197.05 Loop time of 23.1272 on 1 procs for 1000 steps with 4000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.239 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.815 | 22.815 | 22.815 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058238 | 0.058238 | 0.058238 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22227 | 0.22227 | 0.22227 | 0.0 | 0.96 Other | | 0.03184 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10900 ave 10900 max 10900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08089e+06 ave 1.08089e+06 max 1.08089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080893 Ave neighs/atom = 270.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839997041731, Press = 0.600301176209464 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 330.72075 -4274.7736 0 -4103.8203 -27.613256 159197.05 14000 321.52197 -4278.5984 0 -4112.4001 607.54033 158790.34 Loop time of 16.4818 on 1 procs for 1000 steps with 4000 atoms Performance: 5.242 ns/day, 4.578 hours/ns, 60.673 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.259 | 16.259 | 16.259 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040537 | 0.040537 | 0.040537 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 0.90 Other | | 0.0337 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10898 ave 10898 max 10898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07987e+06 ave 1.07987e+06 max 1.07987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1079873 Ave neighs/atom = 269.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.672071559649, Press = 0.489447631101226 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 321.52197 -4278.5984 0 -4112.4001 607.54033 158790.34 15000 330.4507 -4273.2325 0 -4102.4188 -265.97143 159341.27 Loop time of 15.8138 on 1 procs for 1000 steps with 4000 atoms Performance: 5.464 ns/day, 4.393 hours/ns, 63.236 timesteps/s 79.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.584 | 15.584 | 15.584 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057978 | 0.057978 | 0.057978 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.97 Other | | 0.01848 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08405e+06 ave 1.08405e+06 max 1.08405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1084050 Ave neighs/atom = 271.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.576127247667, Press = -0.360659811114834 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 330.4507 -4273.2325 0 -4102.4188 -265.97143 159341.27 16000 333.67071 -4277.6833 0 -4105.2051 94.912827 159064.05 Loop time of 15.7761 on 1 procs for 1000 steps with 4000 atoms Performance: 5.477 ns/day, 4.382 hours/ns, 63.387 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058056 | 0.058056 | 0.058056 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16217 | 0.16217 | 0.16217 | 0.0 | 1.03 Other | | 0.03072 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10901 ave 10901 max 10901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07669e+06 ave 1.07669e+06 max 1.07669e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1076694 Ave neighs/atom = 269.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616994354373, Press = 0.217483962676686 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 333.67071 -4277.6833 0 -4105.2051 94.912827 159064.05 17000 330.3864 -4277.1589 0 -4106.3784 -58.389761 159148.27 Loop time of 15.6286 on 1 procs for 1000 steps with 4000 atoms Performance: 5.528 ns/day, 4.341 hours/ns, 63.985 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.397 | 15.397 | 15.397 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059355 | 0.059355 | 0.059355 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.98 Other | | 0.01966 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10901 ave 10901 max 10901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08082e+06 ave 1.08082e+06 max 1.08082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080822 Ave neighs/atom = 270.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712628537744, Press = -0.138711168370182 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 330.3864 -4277.1589 0 -4106.3784 -58.389761 159148.27 18000 328.24974 -4271.9105 0 -4102.2345 5.660044 159245.4 Loop time of 14.1866 on 1 procs for 1000 steps with 4000 atoms Performance: 6.090 ns/day, 3.941 hours/ns, 70.489 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.981 | 13.981 | 13.981 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046734 | 0.046734 | 0.046734 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13939 | 0.13939 | 0.13939 | 0.0 | 0.98 Other | | 0.01977 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10900 ave 10900 max 10900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0799e+06 ave 1.0799e+06 max 1.0799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1079898 Ave neighs/atom = 269.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811409638104, Press = 0.674857475066364 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 328.24974 -4271.9105 0 -4102.2345 5.660044 159245.4 19000 334.31701 -4283.1932 0 -4110.381 532.88416 158729.85 Loop time of 14.3838 on 1 procs for 1000 steps with 4000 atoms Performance: 6.007 ns/day, 3.996 hours/ns, 69.523 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.14 | 14.14 | 14.14 | 0.0 | 98.30 Neigh | 0.036695 | 0.036695 | 0.036695 | 0.0 | 0.26 Comm | 0.048139 | 0.048139 | 0.048139 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14002 | 0.14002 | 0.14002 | 0.0 | 0.97 Other | | 0.0194 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10899 ave 10899 max 10899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07949e+06 ave 1.07949e+06 max 1.07949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1079493 Ave neighs/atom = 269.873 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.845343506043, Press = -0.898566907354719 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 334.31701 -4283.1932 0 -4110.381 532.88416 158729.85 20000 329.41139 -4271.8467 0 -4101.5702 -395.85211 159430.59 Loop time of 14.2807 on 1 procs for 1000 steps with 4000 atoms Performance: 6.050 ns/day, 3.967 hours/ns, 70.025 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.075 | 14.075 | 14.075 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046689 | 0.046689 | 0.046689 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13898 | 0.13898 | 0.13898 | 0.0 | 0.97 Other | | 0.01972 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.0848e+06 ave 1.0848e+06 max 1.0848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1084801 Ave neighs/atom = 271.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856514454588, Press = -0.470002333466497 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 329.41139 -4271.8467 0 -4101.5702 -395.85211 159430.59 21000 330.6314 -4277.3317 0 -4106.4246 529.06221 158873.09 Loop time of 14.1539 on 1 procs for 1000 steps with 4000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.652 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.948 | 13.948 | 13.948 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046785 | 0.046785 | 0.046785 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13934 | 0.13934 | 0.13934 | 0.0 | 0.98 Other | | 0.01959 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10897 ave 10897 max 10897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07668e+06 ave 1.07668e+06 max 1.07668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1076677 Ave neighs/atom = 269.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.79981816933, Press = 1.26337262007213 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 330.6314 -4277.3317 0 -4106.4246 529.06221 158873.09 22000 332.78666 -4277.758 0 -4105.7368 206.36558 159010.76 Loop time of 14.2085 on 1 procs for 1000 steps with 4000 atoms Performance: 6.081 ns/day, 3.947 hours/ns, 70.380 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.002 | 14.002 | 14.002 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046399 | 0.046399 | 0.046399 | 0.0 | 0.33 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14009 | 0.14009 | 0.14009 | 0.0 | 0.99 Other | | 0.01972 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10900 ave 10900 max 10900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08297e+06 ave 1.08297e+06 max 1.08297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1082973 Ave neighs/atom = 270.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.679108825239, Press = 0.00240197490937483 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 332.78666 -4277.758 0 -4105.7368 206.36558 159010.76 23000 334.2785 -4276.4559 0 -4103.6636 -222.93443 159253.41 Loop time of 14.2325 on 1 procs for 1000 steps with 4000 atoms Performance: 6.071 ns/day, 3.953 hours/ns, 70.262 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.026 | 14.026 | 14.026 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047075 | 0.047075 | 0.047075 | 0.0 | 0.33 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.14021 | 0.14021 | 0.14021 | 0.0 | 0.99 Other | | 0.01938 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10897 ave 10897 max 10897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08197e+06 ave 1.08197e+06 max 1.08197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1081969 Ave neighs/atom = 270.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.7782726146, Press = 0.644216339153368 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 334.2785 -4276.4559 0 -4103.6636 -222.93443 159253.41 24000 333.25429 -4277.5288 0 -4105.2659 169.59011 159038.62 Loop time of 14.1592 on 1 procs for 1000 steps with 4000 atoms Performance: 6.102 ns/day, 3.933 hours/ns, 70.625 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.952 | 13.952 | 13.952 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046927 | 0.046927 | 0.046927 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.14004 | 0.14004 | 0.14004 | 0.0 | 0.99 Other | | 0.01982 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07774e+06 ave 1.07774e+06 max 1.07774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1077744 Ave neighs/atom = 269.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816585916488, Press = 0.869816711580498 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 333.25429 -4277.5288 0 -4105.2659 169.59011 159038.62 25000 333.50789 -4276.0159 0 -4103.6219 672.38497 158845.84 Loop time of 14.226 on 1 procs for 1000 steps with 4000 atoms Performance: 6.073 ns/day, 3.952 hours/ns, 70.294 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.018 | 14.018 | 14.018 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047328 | 0.047328 | 0.047328 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14082 | 0.14082 | 0.14082 | 0.0 | 0.99 Other | | 0.0198 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10899 ave 10899 max 10899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08148e+06 ave 1.08148e+06 max 1.08148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1081479 Ave neighs/atom = 270.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859891395281, Press = -0.817772654919903 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 333.50789 -4276.0159 0 -4103.6219 672.38497 158845.84 26000 331.97334 -4278.5053 0 -4106.9045 -361.55068 159255.31 Loop time of 14.2868 on 1 procs for 1000 steps with 4000 atoms Performance: 6.048 ns/day, 3.969 hours/ns, 69.995 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.078 | 14.078 | 14.078 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047211 | 0.047211 | 0.047211 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.99 Other | | 0.01953 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10898 ave 10898 max 10898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08348e+06 ave 1.08348e+06 max 1.08348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1083479 Ave neighs/atom = 270.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889050145071, Press = 0.273740421258944 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 331.97334 -4278.5053 0 -4106.9045 -361.55068 159255.31 27000 335.95299 -4270.0321 0 -4096.3742 450.70484 159101.9 Loop time of 14.3633 on 1 procs for 1000 steps with 4000 atoms Performance: 6.015 ns/day, 3.990 hours/ns, 69.622 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.12 | 14.12 | 14.12 | 0.0 | 98.30 Neigh | 0.034377 | 0.034377 | 0.034377 | 0.0 | 0.24 Comm | 0.048617 | 0.048617 | 0.048617 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14098 | 0.14098 | 0.14098 | 0.0 | 0.98 Other | | 0.0195 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10899 ave 10899 max 10899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07801e+06 ave 1.07801e+06 max 1.07801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1078007 Ave neighs/atom = 269.502 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.953538666487, Press = 0.487511836485594 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 335.95299 -4270.0321 0 -4096.3742 450.70484 159101.9 28000 333.70764 -4277.9455 0 -4105.4482 -136.66194 159164.65 Loop time of 14.3141 on 1 procs for 1000 steps with 4000 atoms Performance: 6.036 ns/day, 3.976 hours/ns, 69.861 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.105 | 14.105 | 14.105 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047316 | 0.047316 | 0.047316 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14209 | 0.14209 | 0.14209 | 0.0 | 0.99 Other | | 0.01998 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10901 ave 10901 max 10901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08024e+06 ave 1.08024e+06 max 1.08024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080239 Ave neighs/atom = 270.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.048548423235, Press = -0.328694726560938 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 333.70764 -4277.9455 0 -4105.4482 -136.66194 159164.65 29000 335.61915 -4277.7298 0 -4104.2445 314.21375 158968.77 Loop time of 14.2066 on 1 procs for 1000 steps with 4000 atoms Performance: 6.082 ns/day, 3.946 hours/ns, 70.390 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.999 | 13.999 | 13.999 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047104 | 0.047104 | 0.047104 | 0.0 | 0.33 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.14014 | 0.14014 | 0.14014 | 0.0 | 0.99 Other | | 0.01984 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10897 ave 10897 max 10897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08063e+06 ave 1.08063e+06 max 1.08063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080633 Ave neighs/atom = 270.158 Neighbor list builds = 0 Dangerous builds = 0 159141.742995292 ALL DONE Total wall time: 0:08:46