LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.51962 3.51962 3.51962 Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962) 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -17799.989 0 -17658.795 3499.2812 43600.024 1000 291.94298 -17654.781 0 -17503.873 950.59708 44020.734 Loop time of 15.0805 on 1 procs for 1000 steps with 4000 atoms Performance: 5.729 ns/day, 4.189 hours/ns, 66.311 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.764 | 14.764 | 14.764 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073241 | 0.073241 | 0.073241 | 0.0 | 0.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20994 | 0.20994 | 0.20994 | 0.0 | 1.39 Other | | 0.03349 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 291.94298 -17654.781 0 -17503.873 950.59708 44020.734 2000 266.98184 -17654.731 0 -17516.725 1260.3718 44003.297 Loop time of 15.2813 on 1 procs for 1000 steps with 4000 atoms Performance: 5.654 ns/day, 4.245 hours/ns, 65.439 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.045 | 15.045 | 15.045 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046247 | 0.046247 | 0.046247 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17225 | 0.17225 | 0.17225 | 0.0 | 1.13 Other | | 0.018 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 415568 ave 415568 max 415568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415568 Ave neighs/atom = 103.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 266.98184 -17654.731 0 -17516.725 1260.3718 44003.297 3000 274.0439 -17652.85 0 -17511.193 371.7629 44036.157 Loop time of 15.6057 on 1 procs for 1000 steps with 4000 atoms Performance: 5.536 ns/day, 4.335 hours/ns, 64.079 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.296 | 15.296 | 15.296 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048681 | 0.048681 | 0.048681 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24287 | 0.24287 | 0.24287 | 0.0 | 1.56 Other | | 0.01783 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 415618 ave 415618 max 415618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415618 Ave neighs/atom = 103.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 274.0439 -17652.85 0 -17511.193 371.7629 44036.157 4000 266.98802 -17651.358 0 -17513.349 -358.27815 44054.317 Loop time of 15.7423 on 1 procs for 1000 steps with 4000 atoms Performance: 5.488 ns/day, 4.373 hours/ns, 63.523 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.485 | 15.485 | 15.485 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033243 | 0.033243 | 0.033243 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20572 | 0.20572 | 0.20572 | 0.0 | 1.31 Other | | 0.01814 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 415559 ave 415559 max 415559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415559 Ave neighs/atom = 103.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 266.98802 -17651.358 0 -17513.349 -358.27815 44054.317 5000 277.52465 -17655.932 0 -17512.477 -1359.855 44071.688 Loop time of 16.0495 on 1 procs for 1000 steps with 4000 atoms Performance: 5.383 ns/day, 4.458 hours/ns, 62.307 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.739 | 15.739 | 15.739 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076637 | 0.076637 | 0.076637 | 0.0 | 0.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18873 | 0.18873 | 0.18873 | 0.0 | 1.18 Other | | 0.04474 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 414077 ave 414077 max 414077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414077 Ave neighs/atom = 103.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 276.440228447849, Press = -41.0663737264331 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 277.52465 -17655.932 0 -17512.477 -1359.855 44071.688 6000 263.2446 -17668.968 0 -17532.894 -590.3158 44010.988 Loop time of 15.2426 on 1 procs for 1000 steps with 4000 atoms Performance: 5.668 ns/day, 4.234 hours/ns, 65.606 timesteps/s 63.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.96 | 14.96 | 14.96 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062374 | 0.062374 | 0.062374 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20192 | 0.20192 | 0.20192 | 0.0 | 1.32 Other | | 0.0181 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417324 ave 417324 max 417324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417324 Ave neighs/atom = 104.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945527488492, Press = 8.24197411682851 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 263.2446 -17668.968 0 -17532.894 -590.3158 44010.988 7000 250.58925 -17666.145 0 -17536.613 -1533.5036 44040.781 Loop time of 16.5024 on 1 procs for 1000 steps with 4000 atoms Performance: 5.236 ns/day, 4.584 hours/ns, 60.597 timesteps/s 57.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.24 | 16.24 | 16.24 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052176 | 0.052176 | 0.052176 | 0.0 | 0.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16844 | 0.16844 | 0.16844 | 0.0 | 1.02 Other | | 0.04194 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417081 ave 417081 max 417081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417081 Ave neighs/atom = 104.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.187178429006, Press = -20.2233966799707 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 250.58925 -17666.145 0 -17536.613 -1533.5036 44040.781 8000 258.10649 -17665.629 0 -17532.21 1996.715 43953.076 Loop time of 17.3702 on 1 procs for 1000 steps with 4000 atoms Performance: 4.974 ns/day, 4.825 hours/ns, 57.570 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.117 | 17.117 | 17.117 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06271 | 0.06271 | 0.06271 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17178 | 0.17178 | 0.17178 | 0.0 | 0.99 Other | | 0.01855 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 415957 ave 415957 max 415957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415957 Ave neighs/atom = 103.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.105390973191, Press = -12.5929592896167 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 258.10649 -17665.629 0 -17532.21 1996.715 43953.076 9000 255.70682 -17665.693 0 -17533.515 315.90625 43994.857 Loop time of 13.7468 on 1 procs for 1000 steps with 4000 atoms Performance: 6.285 ns/day, 3.819 hours/ns, 72.744 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.537 | 13.537 | 13.537 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057409 | 0.057409 | 0.057409 | 0.0 | 0.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13459 | 0.13459 | 0.13459 | 0.0 | 0.98 Other | | 0.01735 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417882 ave 417882 max 417882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417882 Ave neighs/atom = 104.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.027220430526, Press = 8.85672295014465 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 255.70682 -17665.693 0 -17533.515 315.90625 43994.857 10000 243.92827 -17664.292 0 -17538.203 -628.87602 44018.337 Loop time of 15.9703 on 1 procs for 1000 steps with 4000 atoms Performance: 5.410 ns/day, 4.436 hours/ns, 62.616 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.682 | 15.682 | 15.682 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062006 | 0.062006 | 0.062006 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20814 | 0.20814 | 0.20814 | 0.0 | 1.30 Other | | 0.01811 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416548 ave 416548 max 416548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416548 Ave neighs/atom = 104.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858775194335, Press = -2.95653859348117 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 243.92827 -17664.292 0 -17538.203 -628.87602 44018.337 11000 255.25242 -17667.041 0 -17535.098 386.17915 43988.503 Loop time of 15.6918 on 1 procs for 1000 steps with 4000 atoms Performance: 5.506 ns/day, 4.359 hours/ns, 63.728 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.345 | 15.345 | 15.345 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032652 | 0.032652 | 0.032652 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25623 | 0.25623 | 0.25623 | 0.0 | 1.63 Other | | 0.05781 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416271 ave 416271 max 416271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416271 Ave neighs/atom = 104.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.638424055804, Press = -3.30823608206159 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 255.25242 -17667.041 0 -17535.098 386.17915 43988.503 12000 251.11189 -17666.606 0 -17536.803 501.4101 43985.893 Loop time of 17.2434 on 1 procs for 1000 steps with 4000 atoms Performance: 5.011 ns/day, 4.790 hours/ns, 57.993 timesteps/s 54.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.976 | 16.976 | 16.976 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077739 | 0.077739 | 0.077739 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17168 | 0.17168 | 0.17168 | 0.0 | 1.00 Other | | 0.01755 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416476 ave 416476 max 416476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416476 Ave neighs/atom = 104.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.679525951723, Press = 3.00346908300305 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 251.11189 -17666.606 0 -17536.803 501.4101 43985.893 13000 256.80723 -17666.178 0 -17533.432 -2119.954 44056.862 Loop time of 18.1455 on 1 procs for 1000 steps with 4000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.110 timesteps/s 54.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.784 | 17.784 | 17.784 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.89 Other | | 0.09043 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417096 ave 417096 max 417096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417096 Ave neighs/atom = 104.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.502013656646, Press = -1.31628006514975 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 256.80723 -17666.178 0 -17533.432 -2119.954 44056.862 14000 248.22254 -17665.148 0 -17536.838 1088.9776 43974.178 Loop time of 13.2896 on 1 procs for 1000 steps with 4000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.247 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 | 12.988 | 12.988 | 12.988 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09318 | 0.09318 | 0.09318 | 0.0 | 0.70 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19052 | 0.19052 | 0.19052 | 0.0 | 1.43 Other | | 0.01739 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416386 ave 416386 max 416386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416386 Ave neighs/atom = 104.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.532889884816, Press = -4.00029560505674 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 248.22254 -17665.148 0 -17536.838 1088.9776 43974.178 15000 248.38112 -17664.562 0 -17536.171 1213.2354 43971.513 Loop time of 13.6068 on 1 procs for 1000 steps with 4000 atoms Performance: 6.350 ns/day, 3.780 hours/ns, 73.492 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.381 | 13.381 | 13.381 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047318 | 0.047318 | 0.047318 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 1.18 Other | | 0.01779 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417331 ave 417331 max 417331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417331 Ave neighs/atom = 104.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.537801359024, Press = 2.8827522351809 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 248.38112 -17664.562 0 -17536.171 1213.2354 43971.513 16000 250.25964 -17663.041 0 -17533.679 -1081.3685 44035.942 Loop time of 17.0995 on 1 procs for 1000 steps with 4000 atoms Performance: 5.053 ns/day, 4.750 hours/ns, 58.481 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.804 | 16.804 | 16.804 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050054 | 0.050054 | 0.050054 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.21526 | 0.21526 | 0.21526 | 0.0 | 1.26 Other | | 0.03068 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417401 ave 417401 max 417401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417401 Ave neighs/atom = 104.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.572242909821, Press = -0.689954043188034 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 250.25964 -17663.041 0 -17533.679 -1081.3685 44035.942 17000 248.47282 -17665.871 0 -17537.433 517.35539 43986.332 Loop time of 16.8106 on 1 procs for 1000 steps with 4000 atoms Performance: 5.140 ns/day, 4.670 hours/ns, 59.486 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.558 | 16.558 | 16.558 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050436 | 0.050436 | 0.050436 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18334 | 0.18334 | 0.18334 | 0.0 | 1.09 Other | | 0.01845 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 415573 ave 415573 max 415573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415573 Ave neighs/atom = 103.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.720254394133, Press = -2.0318807018932 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 248.47282 -17665.871 0 -17537.433 517.35539 43986.332 18000 254.58613 -17666.025 0 -17534.427 376.52331 43991.631 Loop time of 17.0612 on 1 procs for 1000 steps with 4000 atoms Performance: 5.064 ns/day, 4.739 hours/ns, 58.612 timesteps/s 56.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.805 | 16.805 | 16.805 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038963 | 0.038963 | 0.038963 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18482 | 0.18482 | 0.18482 | 0.0 | 1.08 Other | | 0.03266 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416995 ave 416995 max 416995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416995 Ave neighs/atom = 104.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.732097185168, Press = -0.428294612408719 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 254.58613 -17666.025 0 -17534.427 376.52331 43991.631 19000 247.06179 -17664.429 0 -17536.72 -241.07392 44009.231 Loop time of 12.2426 on 1 procs for 1000 steps with 4000 atoms Performance: 7.057 ns/day, 3.401 hours/ns, 81.682 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.049 | 12.049 | 12.049 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032765 | 0.032765 | 0.032765 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13535 | 0.13535 | 0.13535 | 0.0 | 1.11 Other | | 0.025 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417116 ave 417116 max 417116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417116 Ave neighs/atom = 104.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.772323059951, Press = -0.138016884278515 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 247.06179 -17664.429 0 -17536.72 -241.07392 44009.231 20000 254.69929 -17665.245 0 -17533.588 -404.98219 44014.038 Loop time of 12.4296 on 1 procs for 1000 steps with 4000 atoms Performance: 6.951 ns/day, 3.453 hours/ns, 80.453 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061324 | 0.061324 | 0.061324 | 0.0 | 0.49 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15498 | 0.15498 | 0.15498 | 0.0 | 1.25 Other | | 0.01787 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416795 ave 416795 max 416795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416795 Ave neighs/atom = 104.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878655217116, Press = -4.09236121209196 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 254.69929 -17665.245 0 -17533.588 -404.98219 44014.038 21000 252.5735 -17664.533 0 -17533.975 2277.9181 43945.123 Loop time of 13.2051 on 1 procs for 1000 steps with 4000 atoms Performance: 6.543 ns/day, 3.668 hours/ns, 75.728 timesteps/s 71.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.95 | 12.95 | 12.95 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050875 | 0.050875 | 0.050875 | 0.0 | 0.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18619 | 0.18619 | 0.18619 | 0.0 | 1.41 Other | | 0.01815 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416354 ave 416354 max 416354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416354 Ave neighs/atom = 104.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93217219368, Press = 0.446104144819685 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 252.5735 -17664.533 0 -17533.975 2277.9181 43945.123 22000 253.87219 -17666.311 0 -17535.081 -795.1361 44022.067 Loop time of 13.8802 on 1 procs for 1000 steps with 4000 atoms Performance: 6.225 ns/day, 3.856 hours/ns, 72.045 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 | 13.566 | 13.566 | 13.566 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056896 | 0.056896 | 0.056896 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20357 | 0.20357 | 0.20357 | 0.0 | 1.47 Other | | 0.05342 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416907 ave 416907 max 416907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416907 Ave neighs/atom = 104.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.974468557354, Press = 1.06309113623344 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 253.87219 -17666.311 0 -17535.081 -795.1361 44022.067 23000 254.48009 -17662.409 0 -17530.866 -467.99123 44024.572 Loop time of 18.4091 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.321 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 | 18.119 | 18.119 | 18.119 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067339 | 0.067339 | 0.067339 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20481 | 0.20481 | 0.20481 | 0.0 | 1.11 Other | | 0.01768 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416641 ave 416641 max 416641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416641 Ave neighs/atom = 104.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048111760684, Press = -2.20322400980919 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 254.48009 -17662.409 0 -17530.866 -467.99123 44024.572 24000 248.73819 -17667.263 0 -17538.687 419.57597 43986.689 Loop time of 17.8948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.882 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.601 | 17.601 | 17.601 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062696 | 0.062696 | 0.062696 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20085 | 0.20085 | 0.20085 | 0.0 | 1.12 Other | | 0.02979 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416041 ave 416041 max 416041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416041 Ave neighs/atom = 104.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.049139366618, Press = -0.796013682488433 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 248.73819 -17667.263 0 -17538.687 419.57597 43986.689 25000 251.36055 -17662.956 0 -17533.025 294.56332 44001.765 Loop time of 18.1458 on 1 procs for 1000 steps with 4000 atoms Performance: 4.761 ns/day, 5.040 hours/ns, 55.109 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 | 17.738 | 17.738 | 17.738 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067864 | 0.067864 | 0.067864 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32247 | 0.32247 | 0.32247 | 0.0 | 1.78 Other | | 0.01791 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417494 ave 417494 max 417494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417494 Ave neighs/atom = 104.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.985331605128, Press = -0.225630318968735 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 251.36055 -17662.956 0 -17533.025 294.56332 44001.765 26000 252.31427 -17668.091 0 -17537.667 -420.77291 44006.483 Loop time of 15.1585 on 1 procs for 1000 steps with 4000 atoms Performance: 5.700 ns/day, 4.211 hours/ns, 65.970 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.885 | 14.885 | 14.885 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060797 | 0.060797 | 0.060797 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1474 | 0.1474 | 0.1474 | 0.0 | 0.97 Other | | 0.06492 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416576 ave 416576 max 416576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416576 Ave neighs/atom = 104.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944139910765, Press = -0.634126036602627 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 252.31427 -17668.091 0 -17537.667 -420.77291 44006.483 27000 253.68663 -17665.033 0 -17533.9 -38.346106 44004.964 Loop time of 17.0066 on 1 procs for 1000 steps with 4000 atoms Performance: 5.080 ns/day, 4.724 hours/ns, 58.801 timesteps/s 58.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.67 | 16.67 | 16.67 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047668 | 0.047668 | 0.047668 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27006 | 0.27006 | 0.27006 | 0.0 | 1.59 Other | | 0.01858 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416746 ave 416746 max 416746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416746 Ave neighs/atom = 104.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948689360583, Press = -0.534390912877167 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 253.68663 -17665.033 0 -17533.9 -38.346106 44004.964 28000 254.86202 -17665.145 0 -17533.404 48.49168 44003.015 Loop time of 14.8212 on 1 procs for 1000 steps with 4000 atoms Performance: 5.830 ns/day, 4.117 hours/ns, 67.471 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.552 | 14.552 | 14.552 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041685 | 0.041685 | 0.041685 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17319 | 0.17319 | 0.17319 | 0.0 | 1.17 Other | | 0.0546 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416727 ave 416727 max 416727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416727 Ave neighs/atom = 104.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897504539798, Press = -0.988718432374708 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 254.86202 -17665.145 0 -17533.404 48.49168 44003.015 29000 246.47147 -17664.47 0 -17537.066 368.34759 43993.426 Loop time of 18.2946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.723 ns/day, 5.082 hours/ns, 54.661 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.985 | 17.985 | 17.985 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036489 | 0.036489 | 0.036489 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23453 | 0.23453 | 0.23453 | 0.0 | 1.28 Other | | 0.03887 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417029 ave 417029 max 417029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417029 Ave neighs/atom = 104.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.86415785921, Press = -0.674206320869416 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 246.47147 -17664.47 0 -17537.066 368.34759 43993.426 30000 252.65489 -17661.756 0 -17531.156 -59.813219 44012.27 Loop time of 17.3161 on 1 procs for 1000 steps with 4000 atoms Performance: 4.990 ns/day, 4.810 hours/ns, 57.750 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.963 | 16.963 | 16.963 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078809 | 0.078809 | 0.078809 | 0.0 | 0.46 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.25653 | 0.25653 | 0.25653 | 0.0 | 1.48 Other | | 0.01823 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417276 ave 417276 max 417276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417276 Ave neighs/atom = 104.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888997933354, Press = -0.480604391245627 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 252.65489 -17661.756 0 -17531.156 -59.813219 44012.27 31000 256.58927 -17667.844 0 -17535.21 -115.54994 44000.524 Loop time of 15.8742 on 1 procs for 1000 steps with 4000 atoms Performance: 5.443 ns/day, 4.409 hours/ns, 62.995 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.643 | 15.643 | 15.643 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033573 | 0.033573 | 0.033573 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18019 | 0.18019 | 0.18019 | 0.0 | 1.14 Other | | 0.01754 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 415800 ave 415800 max 415800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415800 Ave neighs/atom = 103.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918316294039, Press = -0.498499478719178 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 256.58927 -17667.844 0 -17535.21 -115.54994 44000.524 32000 256.5004 -17665.464 0 -17532.876 -178.09164 44007.515 Loop time of 13.5317 on 1 procs for 1000 steps with 4000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.900 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 | 13.318 | 13.318 | 13.318 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045354 | 0.045354 | 0.045354 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 1.11 Other | | 0.01813 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416943 ave 416943 max 416943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416943 Ave neighs/atom = 104.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99023429853, Press = -0.488855016477898 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 256.5004 -17665.464 0 -17532.876 -178.09164 44007.515 33000 255.17754 -17665.645 0 -17533.741 -888.18899 44024.978 Loop time of 12.4312 on 1 procs for 1000 steps with 4000 atoms Performance: 6.950 ns/day, 3.453 hours/ns, 80.443 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.23 | 12.23 | 12.23 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033872 | 0.033872 | 0.033872 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 1.20 Other | | 0.01774 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416385 ave 416385 max 416385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416385 Ave neighs/atom = 104.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.021784840466, Press = -1.51337616656179 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 255.17754 -17665.645 0 -17533.741 -888.18899 44024.978 34000 251.74842 -17668.167 0 -17538.036 1568.4888 43953.623 Loop time of 12.4076 on 1 procs for 1000 steps with 4000 atoms Performance: 6.963 ns/day, 3.447 hours/ns, 80.596 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.226 | 12.226 | 12.226 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043939 | 0.043939 | 0.043939 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.97 Other | | 0.01708 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416306 ave 416306 max 416306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416306 Ave neighs/atom = 104.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.027610819812, Press = -0.769444065298704 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 251.74842 -17668.167 0 -17538.036 1568.4888 43953.623 35000 252.09976 -17663.716 0 -17533.402 -446.79577 44019.512 Loop time of 12.083 on 1 procs for 1000 steps with 4000 atoms Performance: 7.151 ns/day, 3.356 hours/ns, 82.761 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.882 | 11.882 | 11.882 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032559 | 0.032559 | 0.032559 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 1.25 Other | | 0.01761 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418207 ave 418207 max 418207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418207 Ave neighs/atom = 104.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007372164514, Press = 0.976997344448029 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 252.09976 -17663.716 0 -17533.402 -446.79577 44019.512 36000 248.1926 -17664.381 0 -17536.088 -1069.5501 44030.666 Loop time of 12.6725 on 1 procs for 1000 steps with 4000 atoms Performance: 6.818 ns/day, 3.520 hours/ns, 78.911 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.427 | 12.427 | 12.427 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03414 | 0.03414 | 0.03414 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16528 | 0.16528 | 0.16528 | 0.0 | 1.30 Other | | 0.04609 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416567 ave 416567 max 416567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416567 Ave neighs/atom = 104.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.011869503749, Press = -1.48026316286502 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 248.1926 -17664.381 0 -17536.088 -1069.5501 44030.666 37000 255.10976 -17664.379 0 -17532.51 797.59418 43986.337 Loop time of 12.0856 on 1 procs for 1000 steps with 4000 atoms Performance: 7.149 ns/day, 3.357 hours/ns, 82.743 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.884 | 11.884 | 11.884 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033252 | 0.033252 | 0.033252 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14997 | 0.14997 | 0.14997 | 0.0 | 1.24 Other | | 0.01834 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416213 ave 416213 max 416213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416213 Ave neighs/atom = 104.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.027754472771, Press = -0.648892566859726 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 255.10976 -17664.379 0 -17532.51 797.59418 43986.337 38000 248.83435 -17664.493 0 -17535.868 -615.49162 44019.63 Loop time of 11.6034 on 1 procs for 1000 steps with 4000 atoms Performance: 7.446 ns/day, 3.223 hours/ns, 86.182 timesteps/s 84.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.428 | 11.428 | 11.428 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033597 | 0.033597 | 0.033597 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12395 | 0.12395 | 0.12395 | 0.0 | 1.07 Other | | 0.01784 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416673 ave 416673 max 416673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416673 Ave neighs/atom = 104.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996426675817, Press = -0.669307536561841 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 248.83435 -17664.493 0 -17535.868 -615.49162 44019.63 39000 253.66163 -17664.052 0 -17532.931 805.79067 43985.262 Loop time of 9.20949 on 1 procs for 1000 steps with 4000 atoms Performance: 9.382 ns/day, 2.558 hours/ns, 108.584 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 | 9.0436 | 9.0436 | 9.0436 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031921 | 0.031921 | 0.031921 | 0.0 | 0.35 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.11658 | 0.11658 | 0.11658 | 0.0 | 1.27 Other | | 0.01737 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416714 ave 416714 max 416714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416714 Ave neighs/atom = 104.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986954531688, Press = -0.734865087777576 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 253.66163 -17664.052 0 -17532.931 805.79067 43985.262 40000 250.79218 -17666.154 0 -17536.517 1062.7518 43970.68 Loop time of 9.26988 on 1 procs for 1000 steps with 4000 atoms Performance: 9.321 ns/day, 2.575 hours/ns, 107.876 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 | 9.1035 | 9.1035 | 9.1035 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032036 | 0.032036 | 0.032036 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11704 | 0.11704 | 0.11704 | 0.0 | 1.26 Other | | 0.01731 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417338 ave 417338 max 417338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417338 Ave neighs/atom = 104.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998103917238, Press = 1.46027765310065 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 250.79218 -17666.154 0 -17536.517 1062.7518 43970.68 41000 248.57476 -17661.963 0 -17533.472 -2471.5933 44075.574 Loop time of 9.22317 on 1 procs for 1000 steps with 4000 atoms Performance: 9.368 ns/day, 2.562 hours/ns, 108.423 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 | 9.0564 | 9.0564 | 9.0564 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031791 | 0.031791 | 0.031791 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11783 | 0.11783 | 0.11783 | 0.0 | 1.28 Other | | 0.01711 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417293 ave 417293 max 417293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417293 Ave neighs/atom = 104.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.037946574151, Press = -0.466785257030455 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 248.57476 -17661.963 0 -17533.472 -2471.5933 44075.574 42000 253.25454 -17663.126 0 -17532.216 284.46233 44001.438 Loop time of 9.21239 on 1 procs for 1000 steps with 4000 atoms Performance: 9.379 ns/day, 2.559 hours/ns, 108.550 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 | 9.046 | 9.046 | 9.046 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031892 | 0.031892 | 0.031892 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.11722 | 0.11722 | 0.11722 | 0.0 | 1.27 Other | | 0.0172 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 415319 ave 415319 max 415319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415319 Ave neighs/atom = 103.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.056998276858, Press = -1.33273307203437 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 253.25454 -17663.126 0 -17532.216 284.46233 44001.438 43000 254.98061 -17668.144 0 -17536.342 990.56344 43970.555 Loop time of 9.32347 on 1 procs for 1000 steps with 4000 atoms Performance: 9.267 ns/day, 2.590 hours/ns, 107.256 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 | 9.1546 | 9.1546 | 9.1546 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032604 | 0.032604 | 0.032604 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11894 | 0.11894 | 0.11894 | 0.0 | 1.28 Other | | 0.01725 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416340 ave 416340 max 416340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416340 Ave neighs/atom = 104.085 Neighbor list builds = 0 Dangerous builds = 0 44002.7321870124 ALL DONE Total wall time: 0:10:22