LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.98826 3.98826 3.98826 Created orthogonal box = (0 0 0) to (39.8826 39.8826 39.8826) 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 = 12.3344 ghost atom cutoff = 12.3344 binsize = 6.1672, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -54936.378 0 -54764.169 2899.5064 63438.365 1000 324.49864 -54751.311 0 -54583.574 4634.3159 63567.002 Loop time of 33.2415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.599 ns/day, 9.234 hours/ns, 30.083 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.748 | 32.748 | 32.748 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14566 | 0.14566 | 0.14566 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30276 | 0.30276 | 0.30276 | 0.0 | 0.91 Other | | 0.04554 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.39752e+06 ave 1.39752e+06 max 1.39752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1397516 Ave neighs/atom = 349.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 324.49864 -54751.311 0 -54583.574 4634.3159 63567.002 2000 304.98714 -54749.268 0 -54591.616 -456.55153 63596.11 Loop time of 31.1514 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.653 hours/ns, 32.101 timesteps/s 52.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.817 | 30.817 | 30.817 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11913 | 0.11913 | 0.11913 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17522 | 0.17522 | 0.17522 | 0.0 | 0.56 Other | | 0.04003 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37042e+06 ave 1.37042e+06 max 1.37042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370425 Ave neighs/atom = 342.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 304.98714 -54749.268 0 -54591.616 -456.55153 63596.11 3000 333.96936 -54765.89 0 -54593.257 -4263.9879 63606.774 Loop time of 30.2756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.854 ns/day, 8.410 hours/ns, 33.030 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.917 | 29.917 | 29.917 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1152 | 0.1152 | 0.1152 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21314 | 0.21314 | 0.21314 | 0.0 | 0.70 Other | | 0.03039 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3673e+06 ave 1.3673e+06 max 1.3673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367303 Ave neighs/atom = 341.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 333.96936 -54765.89 0 -54593.257 -4263.9879 63606.774 4000 343.17925 -54764.136 0 -54586.743 -618.46056 63587.863 Loop time of 32.9695 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.158 hours/ns, 30.331 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 | 32.603 | 32.603 | 32.603 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082393 | 0.082393 | 0.082393 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24951 | 0.24951 | 0.24951 | 0.0 | 0.76 Other | | 0.03493 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36925e+06 ave 1.36925e+06 max 1.36925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369253 Ave neighs/atom = 342.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 343.17925 -54764.136 0 -54586.743 -618.46056 63587.863 5000 332.81356 -54767.194 0 -54595.159 -502.70459 63584.409 Loop time of 27.1001 on 1 procs for 1000 steps with 4000 atoms Performance: 3.188 ns/day, 7.528 hours/ns, 36.900 timesteps/s 57.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.724 | 26.724 | 26.724 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1303 | 0.1303 | 0.1303 | 0.0 | 0.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22477 | 0.22477 | 0.22477 | 0.0 | 0.83 Other | | 0.02114 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36996e+06 ave 1.36996e+06 max 1.36996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369961 Ave neighs/atom = 342.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.798107157821, Press = -121.876009975115 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 332.81356 -54767.194 0 -54595.159 -502.70459 63584.409 6000 337.40111 -54761.765 0 -54587.359 3610.4238 63565.368 Loop time of 21.3423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.048 ns/day, 5.928 hours/ns, 46.855 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.092 | 21.092 | 21.092 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051176 | 0.051176 | 0.051176 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17941 | 0.17941 | 0.17941 | 0.0 | 0.84 Other | | 0.01992 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3702e+06 ave 1.3702e+06 max 1.3702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370195 Ave neighs/atom = 342.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900000579993, Press = 30.5652447676542 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 337.40111 -54761.765 0 -54587.359 3610.4238 63565.368 7000 335.63111 -54765.635 0 -54592.144 3929.1274 63560.684 Loop time of 29.9507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.320 hours/ns, 33.388 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.565 | 29.565 | 29.565 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10464 | 0.10464 | 0.10464 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23726 | 0.23726 | 0.23726 | 0.0 | 0.79 Other | | 0.044 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37182e+06 ave 1.37182e+06 max 1.37182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371818 Ave neighs/atom = 342.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788730240383, Press = 20.088514167343 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 335.63111 -54765.635 0 -54592.144 3929.1274 63560.684 8000 339.66431 -54766.167 0 -54590.591 -674.54892 63586.379 Loop time of 31.2286 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.675 hours/ns, 32.022 timesteps/s 51.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.84 | 30.84 | 30.84 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12058 | 0.12058 | 0.12058 | 0.0 | 0.39 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.2468 | 0.2468 | 0.2468 | 0.0 | 0.79 Other | | 0.02101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37304e+06 ave 1.37304e+06 max 1.37304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1373043 Ave neighs/atom = 343.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.996836743138, Press = 13.1606707382253 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 339.66431 -54766.167 0 -54590.591 -674.54892 63586.379 9000 332.36292 -54764.765 0 -54592.963 -2205.9628 63595.729 Loop time of 33.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 2.600 ns/day, 9.231 hours/ns, 30.093 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 | 32.923 | 32.923 | 32.923 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062207 | 0.062207 | 0.062207 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2234 | 0.2234 | 0.2234 | 0.0 | 0.67 Other | | 0.02192 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37005e+06 ave 1.37005e+06 max 1.37005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370050 Ave neighs/atom = 342.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919512663875, Press = 9.04259698633559 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 332.36292 -54764.765 0 -54592.963 -2205.9628 63595.729 10000 336.3636 -54762.035 0 -54588.165 -2234.4626 63598.292 Loop time of 33.1448 on 1 procs for 1000 steps with 4000 atoms Performance: 2.607 ns/day, 9.207 hours/ns, 30.171 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 | 32.679 | 32.679 | 32.679 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077545 | 0.077545 | 0.077545 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.36642 | 0.36642 | 0.36642 | 0.0 | 1.11 Other | | 0.02188 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36919e+06 ave 1.36919e+06 max 1.36919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369192 Ave neighs/atom = 342.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903695633329, Press = 1.11383856423349 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 336.3636 -54762.035 0 -54588.165 -2234.4626 63598.292 11000 333.32738 -54763.787 0 -54591.486 -912.83913 63589.295 Loop time of 32.9885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.619 ns/day, 9.163 hours/ns, 30.314 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 | 32.525 | 32.525 | 32.525 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069703 | 0.069703 | 0.069703 | 0.0 | 0.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.35973 | 0.35973 | 0.35973 | 0.0 | 1.09 Other | | 0.03396 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36796e+06 ave 1.36796e+06 max 1.36796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367962 Ave neighs/atom = 341.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943867935375, Press = 2.32763992883957 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 333.32738 -54763.787 0 -54591.486 -912.83913 63589.295 12000 325.92843 -54759.61 0 -54591.134 -544.38785 63589.93 Loop time of 33.1037 on 1 procs for 1000 steps with 4000 atoms Performance: 2.610 ns/day, 9.195 hours/ns, 30.208 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 | 32.69 | 32.69 | 32.69 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073448 | 0.073448 | 0.073448 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26497 | 0.26497 | 0.26497 | 0.0 | 0.80 Other | | 0.0754 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36968e+06 ave 1.36968e+06 max 1.36968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369679 Ave neighs/atom = 342.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.210180854923, Press = -0.305171267775364 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 325.92843 -54759.61 0 -54591.134 -544.38785 63589.93 13000 328.39533 -54763.433 0 -54593.682 -1903.1059 63594.866 Loop time of 30.3493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.430 hours/ns, 32.950 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 | 29.997 | 29.997 | 29.997 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0987 | 0.0987 | 0.0987 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21642 | 0.21642 | 0.21642 | 0.0 | 0.71 Other | | 0.03662 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36921e+06 ave 1.36921e+06 max 1.36921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369211 Ave neighs/atom = 342.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.399799631089, Press = -4.16155215830276 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 328.39533 -54763.433 0 -54593.682 -1903.1059 63594.866 14000 333.12565 -54759.18 0 -54586.984 998.59866 63581.947 Loop time of 31.0839 on 1 procs for 1000 steps with 4000 atoms Performance: 2.780 ns/day, 8.634 hours/ns, 32.171 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.691 | 30.691 | 30.691 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097743 | 0.097743 | 0.097743 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24554 | 0.24554 | 0.24554 | 0.0 | 0.79 Other | | 0.04915 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3696e+06 ave 1.3696e+06 max 1.3696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369599 Ave neighs/atom = 342.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550715413175, Press = -3.56461674873002 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 333.12565 -54759.18 0 -54586.984 998.59866 63581.947 15000 337.36875 -54767.656 0 -54593.266 3506.6787 63561.582 Loop time of 30.7594 on 1 procs for 1000 steps with 4000 atoms Performance: 2.809 ns/day, 8.544 hours/ns, 32.510 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.415 | 30.415 | 30.415 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053596 | 0.053596 | 0.053596 | 0.0 | 0.17 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.24135 | 0.24135 | 0.24135 | 0.0 | 0.78 Other | | 0.04905 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37028e+06 ave 1.37028e+06 max 1.37028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370283 Ave neighs/atom = 342.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.763193408216, Press = -1.34348417773088 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 337.36875 -54767.656 0 -54593.266 3506.6787 63561.582 16000 341.49704 -54761.789 0 -54585.265 4958.5262 63558.059 Loop time of 30.769 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.547 hours/ns, 32.500 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.288 | 30.288 | 30.288 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10532 | 0.10532 | 0.10532 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.34287 | 0.34287 | 0.34287 | 0.0 | 1.11 Other | | 0.03287 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37371e+06 ave 1.37371e+06 max 1.37371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1373708 Ave neighs/atom = 343.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.781419414103, Press = 0.442374255264038 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 341.49704 -54761.789 0 -54585.265 4958.5262 63558.059 17000 321.86755 -54759.252 0 -54592.875 3277.7086 63568.54 Loop time of 30.8902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.797 ns/day, 8.581 hours/ns, 32.373 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.575 | 30.575 | 30.575 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069691 | 0.069691 | 0.069691 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21212 | 0.21212 | 0.21212 | 0.0 | 0.69 Other | | 0.03294 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37365e+06 ave 1.37365e+06 max 1.37365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1373646 Ave neighs/atom = 343.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.911387551922, Press = 1.36923113482011 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 321.86755 -54759.252 0 -54592.875 3277.7086 63568.54 18000 340.37277 -54762.083 0 -54586.14 260.15126 63584.326 Loop time of 25.9232 on 1 procs for 1000 steps with 4000 atoms Performance: 3.333 ns/day, 7.201 hours/ns, 38.575 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.554 | 25.554 | 25.554 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 0.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23053 | 0.23053 | 0.23053 | 0.0 | 0.89 Other | | 0.02098 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37175e+06 ave 1.37175e+06 max 1.37175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371752 Ave neighs/atom = 342.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.912445610061, Press = -0.185893559440998 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 340.37277 -54762.083 0 -54586.14 260.15126 63584.326 19000 331.46452 -54764.363 0 -54593.025 1472.3461 63575.212 Loop time of 25.67 on 1 procs for 1000 steps with 4000 atoms Performance: 3.366 ns/day, 7.131 hours/ns, 38.956 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.339 | 25.339 | 25.339 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081501 | 0.081501 | 0.081501 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16972 | 0.16972 | 0.16972 | 0.0 | 0.66 Other | | 0.07993 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37022e+06 ave 1.37022e+06 max 1.37022e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370225 Ave neighs/atom = 342.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.972519999678, Press = 1.50897309379893 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 331.46452 -54764.363 0 -54593.025 1472.3461 63575.212 20000 334.66659 -54763.162 0 -54590.169 -2410.3498 63598.399 Loop time of 29.9133 on 1 procs for 1000 steps with 4000 atoms Performance: 2.888 ns/day, 8.309 hours/ns, 33.430 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.519 | 29.519 | 29.519 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053435 | 0.053435 | 0.053435 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.30344 | 0.30344 | 0.30344 | 0.0 | 1.01 Other | | 0.03728 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37188e+06 ave 1.37188e+06 max 1.37188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371875 Ave neighs/atom = 342.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.941704212144, Press = 0.305965215313857 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 334.66659 -54763.162 0 -54590.169 -2410.3498 63598.399 21000 331.67159 -54767.948 0 -54596.504 -981.00903 63586.523 Loop time of 25.8231 on 1 procs for 1000 steps with 4000 atoms Performance: 3.346 ns/day, 7.173 hours/ns, 38.725 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.435 | 25.435 | 25.435 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080502 | 0.080502 | 0.080502 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27452 | 0.27452 | 0.27452 | 0.0 | 1.06 Other | | 0.03275 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3695e+06 ave 1.3695e+06 max 1.3695e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369505 Ave neighs/atom = 342.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.773622497996, Press = -0.481844703011282 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 331.67159 -54767.948 0 -54596.504 -981.00903 63586.523 22000 331.10317 -54760.118 0 -54588.967 910.46884 63581.667 Loop time of 20.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.232 ns/day, 5.670 hours/ns, 48.987 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.165 | 20.165 | 20.165 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051374 | 0.051374 | 0.051374 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16958 | 0.16958 | 0.16958 | 0.0 | 0.83 Other | | 0.02814 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37174e+06 ave 1.37174e+06 max 1.37174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371735 Ave neighs/atom = 342.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.705060532482, Press = 0.510202037084781 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 331.10317 -54760.118 0 -54588.967 910.46884 63581.667 23000 329.95862 -54765.866 0 -54595.307 242.22968 63581.09 Loop time of 20.714 on 1 procs for 1000 steps with 4000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.277 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.385 | 20.385 | 20.385 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057203 | 0.057203 | 0.057203 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22639 | 0.22639 | 0.22639 | 0.0 | 1.09 Other | | 0.04545 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37065e+06 ave 1.37065e+06 max 1.37065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370646 Ave neighs/atom = 342.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.57335214206, Press = -0.0836011770994355 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 329.95862 -54765.866 0 -54595.307 242.22968 63581.09 24000 336.61887 -54762.441 0 -54588.438 415.95076 63582.921 Loop time of 23.7386 on 1 procs for 1000 steps with 4000 atoms Performance: 3.640 ns/day, 6.594 hours/ns, 42.126 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.387 | 23.387 | 23.387 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091624 | 0.091624 | 0.091624 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23905 | 0.23905 | 0.23905 | 0.0 | 1.01 Other | | 0.02071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37164e+06 ave 1.37164e+06 max 1.37164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371639 Ave neighs/atom = 342.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.517548993091, Press = 0.228394640656643 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 336.61887 -54762.441 0 -54588.438 415.95076 63582.921 25000 332.34361 -54765.748 0 -54593.956 1388.5055 63574.742 Loop time of 32.2043 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.946 hours/ns, 31.052 timesteps/s 47.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.716 | 31.716 | 31.716 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16031 | 0.16031 | 0.16031 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27915 | 0.27915 | 0.27915 | 0.0 | 0.87 Other | | 0.04857 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37052e+06 ave 1.37052e+06 max 1.37052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370522 Ave neighs/atom = 342.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.462069730597, Press = 1.10055620515065 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 332.34361 -54765.748 0 -54593.956 1388.5055 63574.742 26000 340.5165 -54760.342 0 -54584.325 -1517.3883 63595.664 Loop time of 32.4871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.024 hours/ns, 30.781 timesteps/s 47.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.049 | 32.049 | 32.049 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13658 | 0.13658 | 0.13658 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.26652 | 0.26652 | 0.26652 | 0.0 | 0.82 Other | | 0.03504 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3714e+06 ave 1.3714e+06 max 1.3714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371399 Ave neighs/atom = 342.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.497870509055, Press = 0.869758938032925 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 340.5165 -54760.342 0 -54584.325 -1517.3883 63595.664 27000 329.49175 -54759.623 0 -54589.305 -5129.1456 63616.069 Loop time of 32.3068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.974 hours/ns, 30.953 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 | 31.702 | 31.702 | 31.702 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085724 | 0.085724 | 0.085724 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.46996 | 0.46996 | 0.46996 | 0.0 | 1.45 Other | | 0.04938 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36771e+06 ave 1.36771e+06 max 1.36771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367707 Ave neighs/atom = 341.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52240679249, Press = -0.806121010866134 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 329.49175 -54759.623 0 -54589.305 -5129.1456 63616.069 28000 334.29857 -54764.014 0 -54591.211 -1375.6005 63591.552 Loop time of 32.6229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.062 hours/ns, 30.653 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.157 | 32.157 | 32.157 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13921 | 0.13921 | 0.13921 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.30586 | 0.30586 | 0.30586 | 0.0 | 0.94 Other | | 0.02082 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36516e+06 ave 1.36516e+06 max 1.36516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1365161 Ave neighs/atom = 341.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.514673418619, Press = -1.37236019619675 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 334.29857 -54764.014 0 -54591.211 -1375.6005 63591.552 29000 339.62567 -54763.901 0 -54588.345 204.90003 63583.055 Loop time of 30.0299 on 1 procs for 1000 steps with 4000 atoms Performance: 2.877 ns/day, 8.342 hours/ns, 33.300 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 | 29.615 | 29.615 | 29.615 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12916 | 0.12916 | 0.12916 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.23293 | 0.23293 | 0.23293 | 0.0 | 0.78 Other | | 0.05317 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36826e+06 ave 1.36826e+06 max 1.36826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368264 Ave neighs/atom = 342.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.496606452459, Press = -1.01875131077128 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 339.62567 -54763.901 0 -54588.345 204.90003 63583.055 30000 330.13702 -54764.746 0 -54594.094 2310.041 63570.026 Loop time of 26.0862 on 1 procs for 1000 steps with 4000 atoms Performance: 3.312 ns/day, 7.246 hours/ns, 38.334 timesteps/s 59.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.737 | 25.737 | 25.737 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099753 | 0.099753 | 0.099753 | 0.0 | 0.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22879 | 0.22879 | 0.22879 | 0.0 | 0.88 Other | | 0.02068 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36909e+06 ave 1.36909e+06 max 1.36909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369093 Ave neighs/atom = 342.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480867956005, Press = -0.737003713876949 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 330.13702 -54764.746 0 -54594.094 2310.041 63570.026 31000 333.46506 -54760.913 0 -54588.542 2345.4031 63573.13 Loop time of 23.8433 on 1 procs for 1000 steps with 4000 atoms Performance: 3.624 ns/day, 6.623 hours/ns, 41.940 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.445 | 23.445 | 23.445 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23754 | 0.23754 | 0.23754 | 0.0 | 1.00 Other | | 0.05991 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37152e+06 ave 1.37152e+06 max 1.37152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371524 Ave neighs/atom = 342.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47731107586, Press = -0.0409406516185977 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 333.46506 -54760.913 0 -54588.542 2345.4031 63573.13 32000 330.65472 -54761.84 0 -54590.921 2874.3493 63569.139 Loop time of 21.9184 on 1 procs for 1000 steps with 4000 atoms Performance: 3.942 ns/day, 6.088 hours/ns, 45.624 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.574 | 21.574 | 21.574 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11813 | 0.11813 | 0.11813 | 0.0 | 0.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18536 | 0.18536 | 0.18536 | 0.0 | 0.85 Other | | 0.04049 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37084e+06 ave 1.37084e+06 max 1.37084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370845 Ave neighs/atom = 342.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474166165627, Press = 0.849588060326896 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 330.65472 -54761.84 0 -54590.921 2874.3493 63569.139 33000 341.12135 -54763.163 0 -54586.834 -1378.8323 63592.844 Loop time of 22.5339 on 1 procs for 1000 steps with 4000 atoms Performance: 3.834 ns/day, 6.259 hours/ns, 44.378 timesteps/s 67.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.089 | 22.089 | 22.089 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19786 | 0.19786 | 0.19786 | 0.0 | 0.88 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20483 | 0.20483 | 0.20483 | 0.0 | 0.91 Other | | 0.04261 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37124e+06 ave 1.37124e+06 max 1.37124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371245 Ave neighs/atom = 342.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.545398567617, Press = 1.65474193503452 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 341.12135 -54763.163 0 -54586.834 -1378.8323 63592.844 34000 331.37183 -54762.707 0 -54591.417 -3183.7716 63602.841 Loop time of 22.5581 on 1 procs for 1000 steps with 4000 atoms Performance: 3.830 ns/day, 6.266 hours/ns, 44.330 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.997 | 21.997 | 21.997 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20403 | 0.20403 | 0.20403 | 0.0 | 0.90 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27695 | 0.27695 | 0.27695 | 0.0 | 1.23 Other | | 0.08012 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36997e+06 ave 1.36997e+06 max 1.36997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369972 Ave neighs/atom = 342.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.537923609584, Press = 0.382540241329708 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 331.37183 -54762.707 0 -54591.417 -3183.7716 63602.841 35000 337.18633 -54759.799 0 -54585.504 -3832.1589 63609.012 Loop time of 22.1647 on 1 procs for 1000 steps with 4000 atoms Performance: 3.898 ns/day, 6.157 hours/ns, 45.117 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.589 | 21.589 | 21.589 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1716 | 0.1716 | 0.1716 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28923 | 0.28923 | 0.28923 | 0.0 | 1.30 Other | | 0.1151 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36953e+06 ave 1.36953e+06 max 1.36953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369530 Ave neighs/atom = 342.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.603069101059, Press = -0.20385153107583 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 337.18633 -54759.799 0 -54585.504 -3832.1589 63609.012 36000 328.46736 -54760.641 0 -54590.852 -249.23684 63587.428 Loop time of 23.0748 on 1 procs for 1000 steps with 4000 atoms Performance: 3.744 ns/day, 6.410 hours/ns, 43.337 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.466 | 22.466 | 22.466 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.241 | 0.241 | 0.241 | 0.0 | 1.04 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.26036 | 0.26036 | 0.26036 | 0.0 | 1.13 Other | | 0.1078 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36805e+06 ave 1.36805e+06 max 1.36805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368050 Ave neighs/atom = 342.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.608783720178, Press = -0.132058935696377 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 328.46736 -54760.641 0 -54590.852 -249.23684 63587.428 37000 334.56623 -54760.133 0 -54587.192 -1085.6813 63593.064 Loop time of 23.0007 on 1 procs for 1000 steps with 4000 atoms Performance: 3.756 ns/day, 6.389 hours/ns, 43.477 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.421 | 22.421 | 22.421 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2118 | 0.2118 | 0.2118 | 0.0 | 0.92 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2571 | 0.2571 | 0.2571 | 0.0 | 1.12 Other | | 0.1106 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3702e+06 ave 1.3702e+06 max 1.3702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370196 Ave neighs/atom = 342.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.615642651301, Press = 0.0257564507883566 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 334.56623 -54760.133 0 -54587.192 -1085.6813 63593.064 38000 339.17443 -54767.231 0 -54591.908 -1482.8394 63590.28 Loop time of 21.928 on 1 procs for 1000 steps with 4000 atoms Performance: 3.940 ns/day, 6.091 hours/ns, 45.604 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.413 | 21.413 | 21.413 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20714 | 0.20714 | 0.20714 | 0.0 | 0.94 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24528 | 0.24528 | 0.24528 | 0.0 | 1.12 Other | | 0.06234 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36968e+06 ave 1.36968e+06 max 1.36968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369678 Ave neighs/atom = 342.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.563154477716, Press = -0.536786426203679 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 339.17443 -54767.231 0 -54591.908 -1482.8394 63590.28 39000 335.8988 -54761.517 0 -54587.887 3726.5993 63564.904 Loop time of 29.2911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.950 ns/day, 8.136 hours/ns, 34.140 timesteps/s 56.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.546 | 28.546 | 28.546 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30648 | 0.30648 | 0.30648 | 0.0 | 1.05 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32236 | 0.32236 | 0.32236 | 0.0 | 1.10 Other | | 0.1166 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37105e+06 ave 1.37105e+06 max 1.37105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371047 Ave neighs/atom = 342.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.512043405168, Press = -1.21353039376021 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 335.8988 -54761.517 0 -54587.887 3726.5993 63564.904 40000 331.77334 -54766.821 0 -54595.323 4534.3376 63556.129 Loop time of 23.0343 on 1 procs for 1000 steps with 4000 atoms Performance: 3.751 ns/day, 6.398 hours/ns, 43.414 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.357 | 22.357 | 22.357 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26357 | 0.26357 | 0.26357 | 0.0 | 1.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31803 | 0.31803 | 0.31803 | 0.0 | 1.38 Other | | 0.09537 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37356e+06 ave 1.37356e+06 max 1.37356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1373559 Ave neighs/atom = 343.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4443082741, Press = 0.0235353244668942 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 331.77334 -54766.821 0 -54595.323 4534.3376 63556.129 41000 330.42582 -54763.245 0 -54592.445 2852.8559 63568.334 Loop time of 23.4675 on 1 procs for 1000 steps with 4000 atoms Performance: 3.682 ns/day, 6.519 hours/ns, 42.612 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.781 | 22.781 | 22.781 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28029 | 0.28029 | 0.28029 | 0.0 | 1.19 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.31603 | 0.31603 | 0.31603 | 0.0 | 1.35 Other | | 0.09057 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37467e+06 ave 1.37467e+06 max 1.37467e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1374669 Ave neighs/atom = 343.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421985794784, Press = 0.151632988595724 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 330.42582 -54763.245 0 -54592.445 2852.8559 63568.334 42000 351.69802 -54761.364 0 -54579.567 556.53767 63583.863 Loop time of 25.3103 on 1 procs for 1000 steps with 4000 atoms Performance: 3.414 ns/day, 7.031 hours/ns, 39.510 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.546 | 24.546 | 24.546 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26722 | 0.26722 | 0.26722 | 0.0 | 1.06 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.35049 | 0.35049 | 0.35049 | 0.0 | 1.38 Other | | 0.1462 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37271e+06 ave 1.37271e+06 max 1.37271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372710 Ave neighs/atom = 343.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419150652557, Press = 0.214314147105885 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 351.69802 -54761.364 0 -54579.567 556.53767 63583.863 43000 331.34468 -54762.136 0 -54590.86 -264.73847 63586.795 Loop time of 26.9781 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.494 hours/ns, 37.067 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.203 | 26.203 | 26.203 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30314 | 0.30314 | 0.30314 | 0.0 | 1.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.39346 | 0.39346 | 0.39346 | 0.0 | 1.46 Other | | 0.07859 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37078e+06 ave 1.37078e+06 max 1.37078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370783 Ave neighs/atom = 342.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47540706498, Press = 0.264479400794605 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 331.34468 -54762.136 0 -54590.86 -264.73847 63586.795 44000 335.54424 -54762.347 0 -54588.9 -201.73651 63586.371 Loop time of 24.9411 on 1 procs for 1000 steps with 4000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.094 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.208 | 24.208 | 24.208 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30721 | 0.30721 | 0.30721 | 0.0 | 1.23 Output | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.01 Modify | 0.35989 | 0.35989 | 0.35989 | 0.0 | 1.44 Other | | 0.06447 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3703e+06 ave 1.3703e+06 max 1.3703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370295 Ave neighs/atom = 342.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46310017185, Press = -0.152965550998076 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 335.54424 -54762.347 0 -54588.9 -201.73651 63586.371 45000 331.85668 -54764.814 0 -54593.274 -394.30201 63585.377 Loop time of 23.8571 on 1 procs for 1000 steps with 4000 atoms Performance: 3.622 ns/day, 6.627 hours/ns, 41.916 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.162 | 23.162 | 23.162 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24366 | 0.24366 | 0.24366 | 0.0 | 1.02 Output | 0.012185 | 0.012185 | 0.012185 | 0.0 | 0.05 Modify | 0.33983 | 0.33983 | 0.33983 | 0.0 | 1.42 Other | | 0.0998 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37011e+06 ave 1.37011e+06 max 1.37011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370114 Ave neighs/atom = 342.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446042131499, Press = -0.187233918956658 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 331.85668 -54764.814 0 -54593.274 -394.30201 63585.377 46000 335.63096 -54759.204 0 -54585.713 -505.71424 63590.355 Loop time of 23.0332 on 1 procs for 1000 steps with 4000 atoms Performance: 3.751 ns/day, 6.398 hours/ns, 43.416 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.447 | 22.447 | 22.447 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27391 | 0.27391 | 0.27391 | 0.0 | 1.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25558 | 0.25558 | 0.25558 | 0.0 | 1.11 Other | | 0.05692 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37009e+06 ave 1.37009e+06 max 1.37009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370091 Ave neighs/atom = 342.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470486269311, Press = -0.142785820913293 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 335.63096 -54759.204 0 -54585.713 -505.71424 63590.355 47000 325.29237 -54761.831 0 -54593.684 138.92035 63584.355 Loop time of 22.4569 on 1 procs for 1000 steps with 4000 atoms Performance: 3.847 ns/day, 6.238 hours/ns, 44.530 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.893 | 21.893 | 21.893 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22778 | 0.22778 | 0.22778 | 0.0 | 1.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24332 | 0.24332 | 0.24332 | 0.0 | 1.08 Other | | 0.09298 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36899e+06 ave 1.36899e+06 max 1.36899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368994 Ave neighs/atom = 342.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.473996113765, Press = -0.00892645651852873 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 325.29237 -54761.831 0 -54593.684 138.92035 63584.355 48000 333.49811 -54761.444 0 -54589.055 -1279.943 63593.091 Loop time of 20.2994 on 1 procs for 1000 steps with 4000 atoms Performance: 4.256 ns/day, 5.639 hours/ns, 49.263 timesteps/s 75.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.78 | 19.78 | 19.78 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18931 | 0.18931 | 0.18931 | 0.0 | 0.93 Output | 0.0022581 | 0.0022581 | 0.0022581 | 0.0 | 0.01 Modify | 0.2641 | 0.2641 | 0.2641 | 0.0 | 1.30 Other | | 0.06403 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36952e+06 ave 1.36952e+06 max 1.36952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369515 Ave neighs/atom = 342.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443347169049, Press = -0.738209827864228 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 333.49811 -54761.444 0 -54589.055 -1279.943 63593.091 49000 330.23553 -54765.261 0 -54594.558 -489.40289 63585.571 Loop time of 20.7611 on 1 procs for 1000 steps with 4000 atoms Performance: 4.162 ns/day, 5.767 hours/ns, 48.167 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.376 | 20.376 | 20.376 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14437 | 0.14437 | 0.14437 | 0.0 | 0.70 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1841 | 0.1841 | 0.1841 | 0.0 | 0.89 Other | | 0.0564 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36872e+06 ave 1.36872e+06 max 1.36872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368723 Ave neighs/atom = 342.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42232190642, Press = -0.654580929613903 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 330.23553 -54765.261 0 -54594.558 -489.40289 63585.571 50000 335.03405 -54763.916 0 -54590.733 3937.7914 63561.819 Loop time of 19.1771 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.327 hours/ns, 52.145 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.806 | 18.806 | 18.806 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15171 | 0.15171 | 0.15171 | 0.0 | 0.79 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17366 | 0.17366 | 0.17366 | 0.0 | 0.91 Other | | 0.04544 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36918e+06 ave 1.36918e+06 max 1.36918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369177 Ave neighs/atom = 342.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453749411564, Press = -0.242176875210985 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 335.03405 -54763.916 0 -54590.733 3937.7914 63561.819 51000 333.8222 -54760.021 0 -54587.464 5680.9291 63554.824 Loop time of 20.4524 on 1 procs for 1000 steps with 4000 atoms Performance: 4.224 ns/day, 5.681 hours/ns, 48.894 timesteps/s 76.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.077 | 20.077 | 20.077 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11753 | 0.11753 | 0.11753 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18977 | 0.18977 | 0.18977 | 0.0 | 0.93 Other | | 0.06763 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37153e+06 ave 1.37153e+06 max 1.37153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371531 Ave neighs/atom = 342.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472489939087, Press = 0.27924544907765 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 333.8222 -54760.021 0 -54587.464 5680.9291 63554.824 52000 337.22497 -54767.459 0 -54593.143 1003.4718 63575.915 Loop time of 17.0315 on 1 procs for 1000 steps with 4000 atoms Performance: 5.073 ns/day, 4.731 hours/ns, 58.715 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.68 | 16.68 | 16.68 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17347 | 0.17347 | 0.17347 | 0.0 | 1.02 Other | | 0.05437 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37128e+06 ave 1.37128e+06 max 1.37128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371278 Ave neighs/atom = 342.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.511904273853, Press = 0.482555925667791 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 337.22497 -54767.459 0 -54593.143 1003.4718 63575.915 53000 331.97198 -54763.44 0 -54591.84 439.18732 63581.952 Loop time of 18.1868 on 1 procs for 1000 steps with 4000 atoms Performance: 4.751 ns/day, 5.052 hours/ns, 54.985 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.881 | 17.881 | 17.881 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.68 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.00 Modify | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.81 Other | | 0.03353 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37121e+06 ave 1.37121e+06 max 1.37121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371212 Ave neighs/atom = 342.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.510930555438, Press = 0.206240129356467 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 331.97198 -54763.44 0 -54591.84 439.18732 63581.952 54000 328.78032 -54763.299 0 -54593.349 49.164227 63584.011 Loop time of 15.1162 on 1 procs for 1000 steps with 4000 atoms Performance: 5.716 ns/day, 4.199 hours/ns, 66.154 timesteps/s 96.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.856 | 14.856 | 14.856 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088859 | 0.088859 | 0.088859 | 0.0 | 0.59 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13909 | 0.13909 | 0.13909 | 0.0 | 0.92 Other | | 0.03225 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37089e+06 ave 1.37089e+06 max 1.37089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370892 Ave neighs/atom = 342.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.457164225437, Press = -0.131340242235629 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 328.78032 -54763.299 0 -54593.349 49.164227 63584.011 55000 330.02678 -54763.323 0 -54592.728 -1309.9589 63591.751 Loop time of 16.9606 on 1 procs for 1000 steps with 4000 atoms Performance: 5.094 ns/day, 4.711 hours/ns, 58.960 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.651 | 16.651 | 16.651 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097399 | 0.097399 | 0.097399 | 0.0 | 0.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.181 | 0.181 | 0.181 | 0.0 | 1.07 Other | | 0.03108 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37033e+06 ave 1.37033e+06 max 1.37033e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370333 Ave neighs/atom = 342.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436789213965, Press = -0.284349704861074 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 330.02678 -54763.323 0 -54592.728 -1309.9589 63591.751 56000 337.5734 -54762.078 0 -54587.582 -4140.3845 63608.946 Loop time of 18.4819 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.107 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.19 | 18.19 | 18.19 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10414 | 0.10414 | 0.10414 | 0.0 | 0.56 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.83 Other | | 0.03358 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36951e+06 ave 1.36951e+06 max 1.36951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369513 Ave neighs/atom = 342.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419471134505, Press = -0.632834716834497 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 337.5734 -54762.078 0 -54587.582 -4140.3845 63608.946 57000 334.11736 -54761.849 0 -54589.14 -1591.6499 63594.525 Loop time of 16.1994 on 1 procs for 1000 steps with 4000 atoms Performance: 5.334 ns/day, 4.500 hours/ns, 61.731 timesteps/s 92.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.894 | 15.894 | 15.894 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.73 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.1559 | 0.1559 | 0.1559 | 0.0 | 0.96 Other | | 0.03035 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36764e+06 ave 1.36764e+06 max 1.36764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367637 Ave neighs/atom = 341.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423240033976, Press = -1.0154809374385 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 334.11736 -54761.849 0 -54589.14 -1591.6499 63594.525 58000 338.60774 -54765.471 0 -54590.441 5.5328828 63582.978 Loop time of 16.7598 on 1 procs for 1000 steps with 4000 atoms Performance: 5.155 ns/day, 4.655 hours/ns, 59.667 timesteps/s 88.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.504 | 16.504 | 16.504 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085429 | 0.085429 | 0.085429 | 0.0 | 0.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1396 | 0.1396 | 0.1396 | 0.0 | 0.83 Other | | 0.03105 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36895e+06 ave 1.36895e+06 max 1.36895e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368952 Ave neighs/atom = 342.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.463725259556, Press = -0.803675600383747 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 338.60774 -54765.471 0 -54590.441 5.5328828 63582.978 59000 334.30663 -54761.534 0 -54588.727 5027.8663 63557.364 Loop time of 16.5788 on 1 procs for 1000 steps with 4000 atoms Performance: 5.211 ns/day, 4.605 hours/ns, 60.318 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.268 | 16.268 | 16.268 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 0.61 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.98 Other | | 0.04801 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37067e+06 ave 1.37067e+06 max 1.37067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370666 Ave neighs/atom = 342.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454034333279, Press = -0.7231382544476 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 334.30663 -54761.534 0 -54588.727 5027.8663 63557.364 60000 336.67651 -54765.268 0 -54591.236 5353.2012 63552.899 Loop time of 17.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 5.014 ns/day, 4.786 hours/ns, 58.037 timesteps/s 87.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.963 | 16.963 | 16.963 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094734 | 0.094734 | 0.094734 | 0.0 | 0.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14093 | 0.14093 | 0.14093 | 0.0 | 0.82 Other | | 0.03156 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37358e+06 ave 1.37358e+06 max 1.37358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1373583 Ave neighs/atom = 343.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.452787605527, Press = 0.127325970599341 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 336.67651 -54765.268 0 -54591.236 5353.2012 63552.899 61000 345.11877 -54758.687 0 -54580.291 1420.3824 63580.724 Loop time of 16.7907 on 1 procs for 1000 steps with 4000 atoms Performance: 5.146 ns/day, 4.664 hours/ns, 59.557 timesteps/s 91.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.497 | 16.497 | 16.497 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.64 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.90 Other | | 0.03552 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37475e+06 ave 1.37475e+06 max 1.37475e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1374746 Ave neighs/atom = 343.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474179741789, Press = 0.0705574076109186 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 345.11877 -54758.687 0 -54580.291 1420.3824 63580.724 62000 332.69463 -54765.632 0 -54593.658 863.01074 63577.962 Loop time of 16.8455 on 1 procs for 1000 steps with 4000 atoms Performance: 5.129 ns/day, 4.679 hours/ns, 59.363 timesteps/s 93.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.577 | 16.577 | 16.577 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070712 | 0.070712 | 0.070712 | 0.0 | 0.42 Output | 0.0070632 | 0.0070632 | 0.0070632 | 0.0 | 0.04 Modify | 0.16402 | 0.16402 | 0.16402 | 0.0 | 0.97 Other | | 0.02631 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37118e+06 ave 1.37118e+06 max 1.37118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371181 Ave neighs/atom = 342.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.50127042485, Press = 0.249576396652921 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 332.69463 -54765.632 0 -54593.658 863.01074 63577.962 63000 330.94949 -54761.132 0 -54590.061 -1583.2778 63595.039 Loop time of 15.6958 on 1 procs for 1000 steps with 4000 atoms Performance: 5.505 ns/day, 4.360 hours/ns, 63.711 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 | 15.473 | 15.473 | 15.473 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063831 | 0.063831 | 0.063831 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13485 | 0.13485 | 0.13485 | 0.0 | 0.86 Other | | 0.02445 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37258e+06 ave 1.37258e+06 max 1.37258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372577 Ave neighs/atom = 343.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489130415805, Press = -0.20834110493759 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 330.94949 -54761.132 0 -54590.061 -1583.2778 63595.039 64000 321.90932 -54762.38 0 -54595.982 -1583.5966 63593.511 Loop time of 15.6731 on 1 procs for 1000 steps with 4000 atoms Performance: 5.513 ns/day, 4.354 hours/ns, 63.804 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 | 15.449 | 15.449 | 15.449 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063498 | 0.063498 | 0.063498 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13592 | 0.13592 | 0.13592 | 0.0 | 0.87 Other | | 0.02426 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37e+06 ave 1.37e+06 max 1.37e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370005 Ave neighs/atom = 342.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446736998653, Press = -0.493563467341535 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 321.90932 -54762.38 0 -54595.982 -1583.5966 63593.511 65000 323.90579 -54761.425 0 -54593.994 -946.63741 63590.749 Loop time of 15.6282 on 1 procs for 1000 steps with 4000 atoms Performance: 5.528 ns/day, 4.341 hours/ns, 63.987 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 | 15.405 | 15.405 | 15.405 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063819 | 0.063819 | 0.063819 | 0.0 | 0.41 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13519 | 0.13519 | 0.13519 | 0.0 | 0.87 Other | | 0.02447 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37001e+06 ave 1.37001e+06 max 1.37001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370013 Ave neighs/atom = 342.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44098696794, Press = -1.06419796107922 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 323.90579 -54761.425 0 -54593.994 -946.63741 63590.749 66000 334.13925 -54760.147 0 -54587.427 1052.9793 63581.031 Loop time of 15.6697 on 1 procs for 1000 steps with 4000 atoms Performance: 5.514 ns/day, 4.353 hours/ns, 63.818 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 | 15.446 | 15.446 | 15.446 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063803 | 0.063803 | 0.063803 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1354 | 0.1354 | 0.1354 | 0.0 | 0.86 Other | | 0.02423 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36899e+06 ave 1.36899e+06 max 1.36899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1368991 Ave neighs/atom = 342.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4258052189, Press = -0.716964052051676 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 334.13925 -54760.147 0 -54587.427 1052.9793 63581.031 67000 331.59798 -54764.768 0 -54593.361 3542.8329 63563.3 Loop time of 15.7643 on 1 procs for 1000 steps with 4000 atoms Performance: 5.481 ns/day, 4.379 hours/ns, 63.435 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.537 | 15.537 | 15.537 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066175 | 0.066175 | 0.066175 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13604 | 0.13604 | 0.13604 | 0.0 | 0.86 Other | | 0.02481 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.3704e+06 ave 1.3704e+06 max 1.3704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370395 Ave neighs/atom = 342.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41054889827, Press = -0.334274283292376 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 331.59798 -54764.768 0 -54593.361 3542.8329 63563.3 68000 334.08687 -54762.568 0 -54589.874 1178.531 63578.36 Loop time of 15.418 on 1 procs for 1000 steps with 4000 atoms Performance: 5.604 ns/day, 4.283 hours/ns, 64.859 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 | 15.2 | 15.2 | 15.2 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063789 | 0.063789 | 0.063789 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.84 Other | | 0.02431 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37289e+06 ave 1.37289e+06 max 1.37289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372889 Ave neighs/atom = 343.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396128071863, Press = 0.289067328025299 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 334.08687 -54762.568 0 -54589.874 1178.531 63578.36 69000 329.10413 -54760.634 0 -54590.516 996.15493 63580.671 Loop time of 15.5793 on 1 procs for 1000 steps with 4000 atoms Performance: 5.546 ns/day, 4.328 hours/ns, 64.188 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 | 15.358 | 15.358 | 15.358 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063622 | 0.063622 | 0.063622 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13449 | 0.13449 | 0.13449 | 0.0 | 0.86 Other | | 0.02366 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37013e+06 ave 1.37013e+06 max 1.37013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370132 Ave neighs/atom = 342.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392465142047, Press = 0.0796677270612939 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 329.10413 -54760.634 0 -54590.516 996.15493 63580.671 70000 342.23895 -54762.291 0 -54585.384 -3490.1958 63605.478 Loop time of 16.2331 on 1 procs for 1000 steps with 4000 atoms Performance: 5.322 ns/day, 4.509 hours/ns, 61.602 timesteps/s 90.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.009 | 16.009 | 16.009 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06062 | 0.06062 | 0.06062 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13999 | 0.13999 | 0.13999 | 0.0 | 0.86 Other | | 0.02395 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36994e+06 ave 1.36994e+06 max 1.36994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369937 Ave neighs/atom = 342.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42808779347, Press = 0.0137733057567494 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 342.23895 -54762.291 0 -54585.384 -3490.1958 63605.478 71000 333.51235 -54761.203 0 -54588.807 -1559.773 63594.876 Loop time of 23.9715 on 1 procs for 1000 steps with 4000 atoms Performance: 3.604 ns/day, 6.659 hours/ns, 41.716 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.652 | 23.652 | 23.652 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11963 | 0.11963 | 0.11963 | 0.0 | 0.50 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15703 | 0.15703 | 0.15703 | 0.0 | 0.66 Other | | 0.04326 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36779e+06 ave 1.36779e+06 max 1.36779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367788 Ave neighs/atom = 341.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425453225348, Press = -0.216738264415817 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 333.51235 -54761.203 0 -54588.807 -1559.773 63594.876 72000 328.57534 -54765.145 0 -54595.301 -523.47654 63585.735 Loop time of 20.0249 on 1 procs for 1000 steps with 4000 atoms Performance: 4.315 ns/day, 5.562 hours/ns, 49.938 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.746 | 19.746 | 19.746 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059947 | 0.059947 | 0.059947 | 0.0 | 0.30 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18383 | 0.18383 | 0.18383 | 0.0 | 0.92 Other | | 0.0354 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36794e+06 ave 1.36794e+06 max 1.36794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367935 Ave neighs/atom = 341.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416436510955, Press = -0.227669058705975 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 328.57534 -54765.145 0 -54595.301 -523.47654 63585.735 73000 339.83058 -54764.635 0 -54588.973 -3448.8482 63603.193 Loop time of 20.5826 on 1 procs for 1000 steps with 4000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.585 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.3 | 20.3 | 20.3 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.52 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13528 | 0.13528 | 0.13528 | 0.0 | 0.66 Other | | 0.0395 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36933e+06 ave 1.36933e+06 max 1.36933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369330 Ave neighs/atom = 342.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382676506282, Press = -1.07439726378852 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 339.83058 -54764.635 0 -54588.973 -3448.8482 63603.193 74000 332.23216 -54766.382 0 -54594.648 172.00011 63581.361 Loop time of 19.5096 on 1 procs for 1000 steps with 4000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.257 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.213 | 19.213 | 19.213 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090227 | 0.090227 | 0.090227 | 0.0 | 0.46 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18291 | 0.18291 | 0.18291 | 0.0 | 0.94 Other | | 0.02364 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.36735e+06 ave 1.36735e+06 max 1.36735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367346 Ave neighs/atom = 341.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356756938916, Press = -0.708667399743663 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 332.23216 -54766.382 0 -54594.648 172.00011 63581.361 75000 338.24381 -54767.014 0 -54592.172 2406.7888 63568.171 Loop time of 27.3782 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.605 hours/ns, 36.525 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.945 | 26.945 | 26.945 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29016 | 0.29016 | 0.29016 | 0.0 | 1.06 Other | | 0.03863 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37044e+06 ave 1.37044e+06 max 1.37044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370436 Ave neighs/atom = 342.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.366085782933, Press = -0.450911339025906 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 338.24381 -54767.014 0 -54592.172 2406.7888 63568.171 76000 333.35378 -54762.589 0 -54590.274 3562.0598 63564.934 Loop time of 24.9413 on 1 procs for 1000 steps with 4000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.094 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 | 24.653 | 24.653 | 24.653 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078013 | 0.078013 | 0.078013 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18715 | 0.18715 | 0.18715 | 0.0 | 0.75 Other | | 0.02347 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37155e+06 ave 1.37155e+06 max 1.37155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371551 Ave neighs/atom = 342.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358550792728, Press = -0.116401847779382 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 333.35378 -54762.589 0 -54590.274 3562.0598 63564.934 77000 332.21942 -54764.155 0 -54592.427 1245.6315 63576.751 Loop time of 25.2829 on 1 procs for 1000 steps with 4000 atoms Performance: 3.417 ns/day, 7.023 hours/ns, 39.552 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.924 | 24.924 | 24.924 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090625 | 0.090625 | 0.090625 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23319 | 0.23319 | 0.23319 | 0.0 | 0.92 Other | | 0.03481 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37248e+06 ave 1.37248e+06 max 1.37248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372478 Ave neighs/atom = 343.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364282384697, Press = 0.276163466613322 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 332.21942 -54764.155 0 -54592.427 1245.6315 63576.751 78000 333.59997 -54761.932 0 -54589.491 172.51131 63584.469 Loop time of 22.524 on 1 procs for 1000 steps with 4000 atoms Performance: 3.836 ns/day, 6.257 hours/ns, 44.397 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.194 | 22.194 | 22.194 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14294 | 0.14294 | 0.14294 | 0.0 | 0.63 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16324 | 0.16324 | 0.16324 | 0.0 | 0.72 Other | | 0.02374 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37136e+06 ave 1.37136e+06 max 1.37136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371365 Ave neighs/atom = 342.841 Neighbor list builds = 0 Dangerous builds = 0 63584.7638819629 ALL DONE Total wall time: 0:31:07