LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -8244.8702 0 -8158.7872 3949.7396 23279.115 1000 311.95325 -8147.5706 0 -8066.9646 -130.09363 23387.892 Loop time of 10.3803 on 1 procs for 1000 steps with 2000 atoms Performance: 8.323 ns/day, 2.883 hours/ns, 96.336 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 | 10.099 | 10.099 | 10.099 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05121 | 0.05121 | 0.05121 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.20013 | 0.20013 | 0.20013 | 0.0 | 1.93 Other | | 0.03044 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214515 ave 214515 max 214515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214515 Ave neighs/atom = 107.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 311.95325 -8147.5706 0 -8066.9646 -130.09363 23387.892 2000 326.71054 -8151.8254 0 -8067.4063 996.76405 23373.958 Loop time of 10.6183 on 1 procs for 1000 steps with 2000 atoms Performance: 8.137 ns/day, 2.950 hours/ns, 94.177 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 | 10.411 | 10.411 | 10.411 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034789 | 0.034789 | 0.034789 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 1.53 Other | | 0.01019 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212889 ave 212889 max 212889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212889 Ave neighs/atom = 106.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 326.71054 -8151.8254 0 -8067.4063 996.76405 23373.958 3000 324.32352 -8151.4448 0 -8067.6425 -906.01856 23397.543 Loop time of 10.6107 on 1 procs for 1000 steps with 2000 atoms Performance: 8.143 ns/day, 2.947 hours/ns, 94.244 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.427 | 10.427 | 10.427 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022627 | 0.022627 | 0.022627 | 0.0 | 0.21 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13425 | 0.13425 | 0.13425 | 0.0 | 1.27 Other | | 0.02658 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213546 ave 213546 max 213546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213546 Ave neighs/atom = 106.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 324.32352 -8151.4448 0 -8067.6425 -906.01856 23397.543 4000 338.76537 -8154.058 0 -8066.524 2829.6654 23351.835 Loop time of 10.8343 on 1 procs for 1000 steps with 2000 atoms Performance: 7.975 ns/day, 3.010 hours/ns, 92.300 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 | 10.585 | 10.585 | 10.585 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054134 | 0.054134 | 0.054134 | 0.0 | 0.50 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16997 | 0.16997 | 0.16997 | 0.0 | 1.57 Other | | 0.02554 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213353 ave 213353 max 213353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213353 Ave neighs/atom = 106.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 338.76537 -8154.058 0 -8066.524 2829.6654 23351.835 5000 337.94467 -8155.4605 0 -8068.1386 -3243.9969 23436.292 Loop time of 10.6636 on 1 procs for 1000 steps with 2000 atoms Performance: 8.102 ns/day, 2.962 hours/ns, 93.777 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 | 10.436 | 10.436 | 10.436 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030612 | 0.030612 | 0.030612 | 0.0 | 0.29 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.18666 | 0.18666 | 0.18666 | 0.0 | 1.75 Other | | 0.01032 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213739 ave 213739 max 213739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213739 Ave neighs/atom = 106.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.552265899078, Press = -171.026590309083 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 337.94467 -8155.4605 0 -8068.1386 -3243.9969 23436.292 6000 334.27119 -8152.288 0 -8065.9154 3309.9348 23334.771 Loop time of 10.6963 on 1 procs for 1000 steps with 2000 atoms Performance: 8.078 ns/day, 2.971 hours/ns, 93.490 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047183 | 0.047183 | 0.047183 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13061 | 0.13061 | 0.13061 | 0.0 | 1.22 Other | | 0.02623 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213567 ave 213567 max 213567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213567 Ave neighs/atom = 106.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.357236760491, Press = -15.5624980185131 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 334.27119 -8152.288 0 -8065.9154 3309.9348 23334.771 7000 324.73399 -8148.0098 0 -8064.1014 -1217.2254 23409.361 Loop time of 10.5639 on 1 procs for 1000 steps with 2000 atoms Performance: 8.179 ns/day, 2.934 hours/ns, 94.662 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 | 10.433 | 10.433 | 10.433 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034242 | 0.034242 | 0.034242 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086742 | 0.086742 | 0.086742 | 0.0 | 0.82 Other | | 0.01022 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213447 ave 213447 max 213447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213447 Ave neighs/atom = 106.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.397350916813, Press = 3.71778622180882 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 324.73399 -8148.0098 0 -8064.1014 -1217.2254 23409.361 8000 322.71693 -8152.0407 0 -8068.6535 1.1514365 23384.542 Loop time of 10.6647 on 1 procs for 1000 steps with 2000 atoms Performance: 8.102 ns/day, 2.962 hours/ns, 93.767 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022654 | 0.022654 | 0.022654 | 0.0 | 0.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.087767 | 0.087767 | 0.087767 | 0.0 | 0.82 Other | | 0.04201 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213286 ave 213286 max 213286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213286 Ave neighs/atom = 106.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.380168624828, Press = 2.64378080472296 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 322.71693 -8152.0407 0 -8068.6535 1.1514365 23384.542 9000 338.63081 -8149.3325 0 -8061.8333 -778.71222 23407.289 Loop time of 10.6532 on 1 procs for 1000 steps with 2000 atoms Performance: 8.110 ns/day, 2.959 hours/ns, 93.869 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.412 | 10.412 | 10.412 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066775 | 0.066775 | 0.066775 | 0.0 | 0.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 1.43 Other | | 0.02243 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213467 ave 213467 max 213467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213467 Ave neighs/atom = 106.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.851966501419, Press = -0.969621716797259 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 338.63081 -8149.3325 0 -8061.8333 -778.71222 23407.289 10000 326.65241 -8154.195 0 -8069.7909 460.26804 23375.575 Loop time of 10.6519 on 1 procs for 1000 steps with 2000 atoms Performance: 8.111 ns/day, 2.959 hours/ns, 93.880 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 | 10.463 | 10.463 | 10.463 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034711 | 0.034711 | 0.034711 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14348 | 0.14348 | 0.14348 | 0.0 | 1.35 Other | | 0.01019 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213478 ave 213478 max 213478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213478 Ave neighs/atom = 106.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.99293104579, Press = -0.591494661452045 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 326.65241 -8154.195 0 -8069.7909 460.26804 23375.575 11000 322.9062 -8151.0708 0 -8067.6347 -2197.6119 23423.513 Loop time of 10.7392 on 1 procs for 1000 steps with 2000 atoms Performance: 8.045 ns/day, 2.983 hours/ns, 93.117 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 | 10.474 | 10.474 | 10.474 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066285 | 0.066285 | 0.066285 | 0.0 | 0.62 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.18856 | 0.18856 | 0.18856 | 0.0 | 1.76 Other | | 0.01032 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213800 ave 213800 max 213800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213800 Ave neighs/atom = 106.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658948353101, Press = 2.52013962665624 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 322.9062 -8151.0708 0 -8067.6347 -2197.6119 23423.513 12000 340.6798 -8156.1219 0 -8068.0933 1693.0813 23359.346 Loop time of 8.66537 on 1 procs for 1000 steps with 2000 atoms Performance: 9.971 ns/day, 2.407 hours/ns, 115.402 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 | 8.4811 | 8.4811 | 8.4811 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049459 | 0.049459 | 0.049459 | 0.0 | 0.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10926 | 0.10926 | 0.10926 | 0.0 | 1.26 Other | | 0.02555 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213113 ave 213113 max 213113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213113 Ave neighs/atom = 106.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088706561931, Press = 1.05758456223531 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 340.6798 -8156.1219 0 -8068.0933 1693.0813 23359.346 13000 330.88839 -8153.8608 0 -8068.3622 -2664.2724 23427.655 Loop time of 6.23129 on 1 procs for 1000 steps with 2000 atoms Performance: 13.866 ns/day, 1.731 hours/ns, 160.481 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1045 | 6.1045 | 6.1045 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.098269 | 0.098269 | 0.098269 | 0.0 | 1.58 Other | | 0.009123 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213898 ave 213898 max 213898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213898 Ave neighs/atom = 106.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.080878052037, Press = 0.672020948753999 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 330.88839 -8153.8608 0 -8068.3622 -2664.2724 23427.655 14000 336.74297 -8153.8894 0 -8066.878 3704.0946 23329.349 Loop time of 6.18827 on 1 procs for 1000 steps with 2000 atoms Performance: 13.962 ns/day, 1.719 hours/ns, 161.596 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0431 | 6.0431 | 6.0431 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043434 | 0.043434 | 0.043434 | 0.0 | 0.70 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.092603 | 0.092603 | 0.092603 | 0.0 | 1.50 Other | | 0.009161 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213453 ave 213453 max 213453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213453 Ave neighs/atom = 106.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834099531667, Press = 2.47158412253579 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 336.74297 -8153.8894 0 -8066.878 3704.0946 23329.349 15000 323.44035 -8152.4106 0 -8068.8365 -2310.6679 23417.82 Loop time of 5.8123 on 1 procs for 1000 steps with 2000 atoms Performance: 14.865 ns/day, 1.615 hours/ns, 172.049 timesteps/s 76.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.711 | 5.711 | 5.711 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023153 | 0.023153 | 0.023153 | 0.0 | 0.40 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.064643 | 0.064643 | 0.064643 | 0.0 | 1.11 Other | | 0.0135 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213925 ave 213925 max 213925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213925 Ave neighs/atom = 106.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825838595703, Press = 0.200288343960623 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 323.44035 -8152.4106 0 -8068.8365 -2310.6679 23417.82 16000 329.1723 -8154.3917 0 -8069.3365 1425.7347 23368.616 Loop time of 6.52225 on 1 procs for 1000 steps with 2000 atoms Performance: 13.247 ns/day, 1.812 hours/ns, 153.321 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.411 | 6.411 | 6.411 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023358 | 0.023358 | 0.023358 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.078445 | 0.078445 | 0.078445 | 0.0 | 1.20 Other | | 0.009462 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213283 ave 213283 max 213283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213283 Ave neighs/atom = 106.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.584465567632, Press = -0.738917982012142 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 329.1723 -8154.3917 0 -8069.3365 1425.7347 23368.616 17000 335.81915 -8153.043 0 -8066.2703 456.31067 23383.77 Loop time of 6.27646 on 1 procs for 1000 steps with 2000 atoms Performance: 13.766 ns/day, 1.743 hours/ns, 159.326 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1368 | 6.1368 | 6.1368 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031192 | 0.031192 | 0.031192 | 0.0 | 0.50 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.091959 | 0.091959 | 0.091959 | 0.0 | 1.47 Other | | 0.01645 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213740 ave 213740 max 213740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213740 Ave neighs/atom = 106.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.510078453814, Press = 2.77029781707733 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 335.81915 -8153.043 0 -8066.2703 456.31067 23383.77 18000 335.88689 -8149.949 0 -8063.1588 870.24721 23379.413 Loop time of 6.45455 on 1 procs for 1000 steps with 2000 atoms Performance: 13.386 ns/day, 1.793 hours/ns, 154.929 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.311 | 6.311 | 6.311 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01952 | 0.01952 | 0.01952 | 0.0 | 0.30 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.098293 | 0.098293 | 0.098293 | 0.0 | 1.52 Other | | 0.02573 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213640 ave 213640 max 213640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213640 Ave neighs/atom = 106.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.511785785367, Press = -2.39637200983021 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 335.88689 -8149.949 0 -8063.1588 870.24721 23379.413 19000 326.00415 -8152.2052 0 -8067.9687 -2476.1129 23422.965 Loop time of 5.40811 on 1 procs for 1000 steps with 2000 atoms Performance: 15.976 ns/day, 1.502 hours/ns, 184.907 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3139 | 5.3139 | 5.3139 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018949 | 0.018949 | 0.018949 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.059254 | 0.059254 | 0.059254 | 0.0 | 1.10 Other | | 0.01596 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213476 ave 213476 max 213476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213476 Ave neighs/atom = 106.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770093951051, Press = 7.35574290574972 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 326.00415 -8152.2052 0 -8067.9687 -2476.1129 23422.965 20000 338.11855 -8153.0363 0 -8065.6695 2773.0458 23346.864 Loop time of 5.35359 on 1 procs for 1000 steps with 2000 atoms Performance: 16.139 ns/day, 1.487 hours/ns, 186.790 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2662 | 5.2662 | 5.2662 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 0.35 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059262 | 0.059262 | 0.059262 | 0.0 | 1.11 Other | | 0.009225 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213342 ave 213342 max 213342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213342 Ave neighs/atom = 106.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.780130792387, Press = -5.96954057277891 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 338.11855 -8153.0363 0 -8065.6695 2773.0458 23346.864 21000 330.75636 -8155.0754 0 -8069.6109 -1567.9061 23410.756 Loop time of 7.28753 on 1 procs for 1000 steps with 2000 atoms Performance: 11.856 ns/day, 2.024 hours/ns, 137.221 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 | 7.1082 | 7.1082 | 7.1082 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 0.27 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.15026 | 0.15026 | 0.15026 | 0.0 | 2.06 Other | | 0.009328 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213695 ave 213695 max 213695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213695 Ave neighs/atom = 106.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.670297123435, Press = 4.29018401113769 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 330.75636 -8155.0754 0 -8069.6109 -1567.9061 23410.756 22000 330.91355 -8149.8778 0 -8064.3727 665.57032 23382.704 Loop time of 7.6576 on 1 procs for 1000 steps with 2000 atoms Performance: 11.283 ns/day, 2.127 hours/ns, 130.589 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5003 | 7.5003 | 7.5003 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020234 | 0.020234 | 0.020234 | 0.0 | 0.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11358 | 0.11358 | 0.11358 | 0.0 | 1.48 Other | | 0.02344 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213641 ave 213641 max 213641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213641 Ave neighs/atom = 106.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.678314533412, Press = -1.78132111275779 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 330.91355 -8149.8778 0 -8064.3727 665.57032 23382.704 23000 330.17671 -8153.4347 0 -8068.12 -1551.4137 23409.02 Loop time of 7.40428 on 1 procs for 1000 steps with 2000 atoms Performance: 11.669 ns/day, 2.057 hours/ns, 135.057 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2945 | 7.2945 | 7.2945 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036032 | 0.036032 | 0.036032 | 0.0 | 0.49 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.064254 | 0.064254 | 0.064254 | 0.0 | 0.87 Other | | 0.009434 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213413 ave 213413 max 213413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213413 Ave neighs/atom = 106.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839139771685, Press = 1.45626788913693 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 330.17671 -8153.4347 0 -8068.12 -1551.4137 23409.02 24000 345.066 -8153.5987 0 -8064.4367 3020.6573 23348.012 Loop time of 5.1695 on 1 procs for 1000 steps with 2000 atoms Performance: 16.713 ns/day, 1.436 hours/ns, 193.442 timesteps/s 89.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0766 | 5.0766 | 5.0766 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019779 | 0.019779 | 0.019779 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.063802 | 0.063802 | 0.063802 | 0.0 | 1.23 Other | | 0.009296 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213448 ave 213448 max 213448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213448 Ave neighs/atom = 106.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941868605015, Press = -0.578252871879083 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 345.066 -8153.5987 0 -8064.4367 3020.6573 23348.012 25000 336.16181 -8155.5656 0 -8068.7044 -5287.77 23465.429 Loop time of 6.2022 on 1 procs for 1000 steps with 2000 atoms Performance: 13.931 ns/day, 1.723 hours/ns, 161.233 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 | 6.0994 | 6.0994 | 6.0994 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 0.36 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.070998 | 0.070998 | 0.070998 | 0.0 | 1.14 Other | | 0.009567 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213768 ave 213768 max 213768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213768 Ave neighs/atom = 106.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.034219481214, Press = 3.90533581102057 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 336.16181 -8155.5656 0 -8068.7044 -5287.77 23465.429 26000 334.76594 -8152.4682 0 -8065.9676 2409.7831 23357.125 Loop time of 6.49009 on 1 procs for 1000 steps with 2000 atoms Performance: 13.313 ns/day, 1.803 hours/ns, 154.081 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 | 6.3712 | 6.3712 | 6.3712 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.087387 | 0.087387 | 0.087387 | 0.0 | 1.35 Other | | 0.01018 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213352 ave 213352 max 213352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213352 Ave neighs/atom = 106.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966889446297, Press = -0.500054238518948 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 334.76594 -8152.4682 0 -8065.9676 2409.7831 23357.125 27000 325.00226 -8153.9331 0 -8069.9554 -2072.2159 23413.52 Loop time of 5.78311 on 1 procs for 1000 steps with 2000 atoms Performance: 14.940 ns/day, 1.606 hours/ns, 172.917 timesteps/s 79.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6642 | 5.6642 | 5.6642 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036126 | 0.036126 | 0.036126 | 0.0 | 0.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.073306 | 0.073306 | 0.073306 | 0.0 | 1.27 Other | | 0.009442 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213748 ave 213748 max 213748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213748 Ave neighs/atom = 106.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.001840239929, Press = 1.58203922828186 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 325.00226 -8153.9331 0 -8069.9554 -2072.2159 23413.52 28000 335.74152 -8152.9552 0 -8066.2026 2116.0099 23355.492 Loop time of 5.28643 on 1 procs for 1000 steps with 2000 atoms Performance: 16.344 ns/day, 1.468 hours/ns, 189.164 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1942 | 5.1942 | 5.1942 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019023 | 0.019023 | 0.019023 | 0.0 | 0.36 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.063881 | 0.063881 | 0.063881 | 0.0 | 1.21 Other | | 0.009308 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213404 ave 213404 max 213404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213404 Ave neighs/atom = 106.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027970539005, Press = -0.542414444081226 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 335.74152 -8152.9552 0 -8066.2026 2116.0099 23355.492 29000 333.26662 -8154.8115 0 -8068.6984 -530.01179 23393.71 Loop time of 5.84431 on 1 procs for 1000 steps with 2000 atoms Performance: 14.784 ns/day, 1.623 hours/ns, 171.107 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7118 | 5.7118 | 5.7118 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021227 | 0.021227 | 0.021227 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.1015 | 0.1015 | 0.1015 | 0.0 | 1.74 Other | | 0.009809 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213704 ave 213704 max 213704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213704 Ave neighs/atom = 106.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.089773082328, Press = 1.90214528776699 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 333.26662 -8154.8115 0 -8068.6984 -530.01179 23393.71 30000 328.63546 -8153.6424 0 -8068.726 1846.6192 23360.429 Loop time of 5.09457 on 1 procs for 1000 steps with 2000 atoms Performance: 16.959 ns/day, 1.415 hours/ns, 196.287 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9996 | 4.9996 | 4.9996 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020728 | 0.020728 | 0.020728 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064414 | 0.064414 | 0.064414 | 0.0 | 1.26 Other | | 0.009806 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213558 ave 213558 max 213558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213558 Ave neighs/atom = 106.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.185095196701, Press = 0.740197543129472 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol Totp E_pair E_mol TotEng Press Volume 30000 311.57537 -8158.5816 0 -8078.0733 -156.55246 23378.316 31000 309.65692 -8161.2621 0 -8081.2495 -3413.5883 23422.675 Loop time of 4.82057 on 1 procs for 1000 steps with 2000 atoms Performance: 17.923 ns/day, 1.339 hours/ns, 207.444 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7239 | 4.7239 | 4.7239 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064867 | 0.064867 | 0.064867 | 0.0 | 1.35 Other | | 0.01147 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213743 ave 213743 max 213743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213743 Ave neighs/atom = 106.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.695329680322, Press = -1.09259957631329 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 309.65692 -8161.2621 0 -8081.2495 -3413.5883 23422.675 32000 311.73854 -8157.1149 0 -8076.5644 1151.8595 23360.919 Loop time of 5.34445 on 1 procs for 1000 steps with 2000 atoms Performance: 16.166 ns/day, 1.485 hours/ns, 187.110 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 | 5.209 | 5.209 | 5.209 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020875 | 0.020875 | 0.020875 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.087909 | 0.087909 | 0.087909 | 0.0 | 1.64 Other | | 0.02666 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213835 ave 213835 max 213835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213835 Ave neighs/atom = 106.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.658360605433, Press = -0.088303515352783 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 311.73854 -8157.1149 0 -8076.5644 1151.8595 23360.919 33000 308.8963 -8161.4967 0 -8081.6807 574.60979 23360.954 Loop time of 5.05074 on 1 procs for 1000 steps with 2000 atoms Performance: 17.106 ns/day, 1.403 hours/ns, 197.991 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9479 | 4.9479 | 4.9479 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01855 | 0.01855 | 0.01855 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.058281 | 0.058281 | 0.058281 | 0.0 | 1.15 Other | | 0.02597 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213903 ave 213903 max 213903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213903 Ave neighs/atom = 106.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.639507524264, Press = -4.0236440000452 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 308.8963 -8161.4967 0 -8081.6807 574.60979 23360.954 34000 310.65303 -8158.2915 0 -8078.0215 -446.58797 23383.996 Loop time of 5.28141 on 1 procs for 1000 steps with 2000 atoms Performance: 16.359 ns/day, 1.467 hours/ns, 189.343 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 | 5.1651 | 5.1651 | 5.1651 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028363 | 0.028363 | 0.028363 | 0.0 | 0.54 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.077562 | 0.077562 | 0.077562 | 0.0 | 1.47 Other | | 0.01033 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214067 ave 214067 max 214067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214067 Ave neighs/atom = 107.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.565729749383, Press = -1.29791505136759 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 310.65303 -8158.2915 0 -8078.0215 -446.58797 23383.996 35000 313.04849 -8160.7141 0 -8079.8252 -50.279373 23376.913 Loop time of 5.21428 on 1 procs for 1000 steps with 2000 atoms Performance: 16.570 ns/day, 1.448 hours/ns, 191.781 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0773 | 5.0773 | 5.0773 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039147 | 0.039147 | 0.039147 | 0.0 | 0.75 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.087994 | 0.087994 | 0.087994 | 0.0 | 1.69 Other | | 0.009791 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213720 ave 213720 max 213720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213720 Ave neighs/atom = 106.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.580958375123, Press = -1.14776037277901 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 313.04849 -8160.7141 0 -8079.8252 -50.279373 23376.913 36000 324.88901 -8160.16 0 -8076.2116 235.7723 23373.393 Loop time of 4.53898 on 1 procs for 1000 steps with 2000 atoms Performance: 19.035 ns/day, 1.261 hours/ns, 220.314 timesteps/s 94.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4523 | 4.4523 | 4.4523 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018765 | 0.018765 | 0.018765 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058139 | 0.058139 | 0.058139 | 0.0 | 1.28 Other | | 0.00975 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213975 ave 213975 max 213975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213975 Ave neighs/atom = 106.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.64656015198, Press = -1.5741320198087 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 324.88901 -8160.16 0 -8076.2116 235.7723 23373.393 37000 317.61421 -8158.749 0 -8076.6804 1458.7687 23353.898 Loop time of 5.94917 on 1 procs for 1000 steps with 2000 atoms Performance: 14.523 ns/day, 1.653 hours/ns, 168.091 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.801 | 5.801 | 5.801 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 0.32 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.087263 | 0.087263 | 0.087263 | 0.0 | 1.47 Other | | 0.04207 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213995 ave 213995 max 213995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213995 Ave neighs/atom = 106.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.640499367438, Press = -3.9635195530324 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 317.61421 -8158.749 0 -8076.6804 1458.7687 23353.898 38000 304.36229 -8158.8799 0 -8080.2354 -3110.9186 23416.99 Loop time of 5.67068 on 1 procs for 1000 steps with 2000 atoms Performance: 15.236 ns/day, 1.575 hours/ns, 176.346 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.575 | 5.575 | 5.575 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.064748 | 0.064748 | 0.064748 | 0.0 | 1.14 Other | | 0.01058 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213869 ave 213869 max 213869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213869 Ave neighs/atom = 106.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.588856840525, Press = -2.34479672084329 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 304.36229 -8158.8799 0 -8080.2354 -3110.9186 23416.99 39000 312.13919 -8157.3274 0 -8076.6735 795.02811 23365.424 Loop time of 4.9562 on 1 procs for 1000 steps with 2000 atoms Performance: 17.433 ns/day, 1.377 hours/ns, 201.768 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 | 4.8621 | 4.8621 | 4.8621 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019865 | 0.019865 | 0.019865 | 0.0 | 0.40 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.063441 | 0.063441 | 0.063441 | 0.0 | 1.28 Other | | 0.01078 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213762 ave 213762 max 213762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213762 Ave neighs/atom = 106.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.540079349825, Press = 0.845914814264839 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 312.13919 -8157.3274 0 -8076.6735 795.02811 23365.424 40000 308.06048 -8159.2564 0 -8079.6564 1236.7846 23355.961 Loop time of 5.34534 on 1 procs for 1000 steps with 2000 atoms Performance: 16.164 ns/day, 1.485 hours/ns, 187.079 timesteps/s 94.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2436 | 5.2436 | 5.2436 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021901 | 0.021901 | 0.021901 | 0.0 | 0.41 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.069127 | 0.069127 | 0.069127 | 0.0 | 1.29 Other | | 0.0107 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213823 ave 213823 max 213823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213823 Ave neighs/atom = 106.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.532419610319, Press = -2.47859758765746 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 308.06048 -8159.2564 0 -8079.6564 1236.7846 23355.961 41000 303.94733 -8161.3415 0 -8082.8043 -186.09685 23377.384 Loop time of 4.6747 on 1 procs for 1000 steps with 2000 atoms Performance: 18.482 ns/day, 1.299 hours/ns, 213.918 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.586 | 4.586 | 4.586 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018769 | 0.018769 | 0.018769 | 0.0 | 0.40 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.060147 | 0.060147 | 0.060147 | 0.0 | 1.29 Other | | 0.009801 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213992 ave 213992 max 213992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213992 Ave neighs/atom = 106.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.527169682837, Press = -1.76993376858274 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 303.94733 -8161.3415 0 -8082.8043 -186.09685 23377.384 42000 317.48699 -8160.9851 0 -8078.9493 -113.48846 23373.933 Loop time of 5.44315 on 1 procs for 1000 steps with 2000 atoms Performance: 15.873 ns/day, 1.512 hours/ns, 183.717 timesteps/s 80.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3118 | 5.3118 | 5.3118 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10283 | 0.10283 | 0.10283 | 0.0 | 1.89 Other | | 0.009762 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214088 ave 214088 max 214088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214088 Ave neighs/atom = 107.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.529719862748, Press = -1.35490486052725 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 317.48699 -8160.9851 0 -8078.9493 -113.48846 23373.933 43000 318.65018 -8156.4013 0 -8074.065 242.38473 23377.891 Loop time of 5.13006 on 1 procs for 1000 steps with 2000 atoms Performance: 16.842 ns/day, 1.425 hours/ns, 194.930 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0226 | 5.0226 | 5.0226 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019309 | 0.019309 | 0.019309 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.077471 | 0.077471 | 0.077471 | 0.0 | 1.51 Other | | 0.01071 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214011 ave 214011 max 214011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214011 Ave neighs/atom = 107.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.576738512187, Press = -1.74610995530532 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 318.65018 -8156.4013 0 -8074.065 242.38473 23377.891 44000 319.49946 -8161.924 0 -8079.3682 -963.70674 23386.462 Loop time of 4.79686 on 1 procs for 1000 steps with 2000 atoms Performance: 18.012 ns/day, 1.332 hours/ns, 208.469 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6994 | 4.6994 | 4.6994 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.065846 | 0.065846 | 0.065846 | 0.0 | 1.37 Other | | 0.01094 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213650 ave 213650 max 213650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213650 Ave neighs/atom = 106.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.648721993876, Press = -1.643364180266 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 319.49946 -8161.924 0 -8079.3682 -963.70674 23386.462 45000 309.51879 -8159.8223 0 -8079.8454 446.98098 23366.884 Loop time of 5.4177 on 1 procs for 1000 steps with 2000 atoms Performance: 15.948 ns/day, 1.505 hours/ns, 184.580 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3047 | 5.3047 | 5.3047 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018566 | 0.018566 | 0.018566 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.084556 | 0.084556 | 0.084556 | 0.0 | 1.56 Other | | 0.009864 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213916 ave 213916 max 213916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213916 Ave neighs/atom = 106.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.702868485123, Press = -1.38037329274246 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 309.51879 -8159.8223 0 -8079.8454 446.98098 23366.884 46000 320.94946 -8159.9074 0 -8076.9769 648.67746 23369.098 Loop time of 5.82096 on 1 procs for 1000 steps with 2000 atoms Performance: 14.843 ns/day, 1.617 hours/ns, 171.793 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6998 | 5.6998 | 5.6998 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034719 | 0.034719 | 0.034719 | 0.0 | 0.60 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.076407 | 0.076407 | 0.076407 | 0.0 | 1.31 Other | | 0.009972 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213872 ave 213872 max 213872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213872 Ave neighs/atom = 106.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.672998406446, Press = -2.36456290943606 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 320.94946 -8159.9074 0 -8076.9769 648.67746 23369.098 47000 307.61696 -8161.1491 0 -8081.6636 -2178.3185 23402.619 Loop time of 6.20983 on 1 procs for 1000 steps with 2000 atoms Performance: 13.913 ns/day, 1.725 hours/ns, 161.035 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0621 | 6.0621 | 6.0621 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051064 | 0.051064 | 0.051064 | 0.0 | 0.82 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.086052 | 0.086052 | 0.086052 | 0.0 | 1.39 Other | | 0.0106 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213924 ave 213924 max 213924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213924 Ave neighs/atom = 106.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.632843806555, Press = -1.14150313135328 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 307.61696 -8161.1491 0 -8081.6636 -2178.3185 23402.619 48000 312.60014 -8158.1048 0 -8077.3317 1546.6886 23355.344 Loop time of 5.64259 on 1 procs for 1000 steps with 2000 atoms Performance: 15.312 ns/day, 1.567 hours/ns, 177.224 timesteps/s 78.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5269 | 5.5269 | 5.5269 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.087221 | 0.087221 | 0.087221 | 0.0 | 1.55 Other | | 0.009914 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213804 ave 213804 max 213804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213804 Ave neighs/atom = 106.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.576101718855, Press = 0.445481949059387 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 312.60014 -8158.1048 0 -8077.3317 1546.6886 23355.344 49000 313.09152 -8159.6449 0 -8078.7449 1009.7644 23360.234 Loop time of 7.24571 on 1 procs for 1000 steps with 2000 atoms Performance: 11.924 ns/day, 2.013 hours/ns, 138.013 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.111 | 7.111 | 7.111 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043786 | 0.043786 | 0.043786 | 0.0 | 0.60 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.080907 | 0.080907 | 0.080907 | 0.0 | 1.12 Other | | 0.009958 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213825 ave 213825 max 213825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213825 Ave neighs/atom = 106.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.579873960327, Press = -2.74020079336994 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 313.09152 -8159.6449 0 -8078.7449 1009.7644 23360.234 50000 319.71597 -8158.7704 0 -8076.1587 -1548.0136 23400.935 Loop time of 6.88113 on 1 procs for 1000 steps with 2000 atoms Performance: 12.556 ns/day, 1.911 hours/ns, 145.325 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7405 | 6.7405 | 6.7405 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018664 | 0.018664 | 0.018664 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.083942 | 0.083942 | 0.083942 | 0.0 | 1.22 Other | | 0.03801 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213982 ave 213982 max 213982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213982 Ave neighs/atom = 106.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.593952126044, Press = -1.95680530582291 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 319.71597 -8158.7704 0 -8076.1587 -1548.0136 23400.935 51000 300.27082 -8157.76 0 -8080.1728 463.69352 23366.622 Loop time of 7.5989 on 1 procs for 1000 steps with 2000 atoms Performance: 11.370 ns/day, 2.111 hours/ns, 131.598 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 | 7.4338 | 7.4338 | 7.4338 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043882 | 0.043882 | 0.043882 | 0.0 | 0.58 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10029 | 0.10029 | 0.10029 | 0.0 | 1.32 Other | | 0.02095 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213794 ave 213794 max 213794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213794 Ave neighs/atom = 106.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.671792244101, Press = -0.923995630199479 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 300.27082 -8157.76 0 -8080.1728 463.69352 23366.622 52000 315.59167 -8158.9102 0 -8077.3641 333.41425 23370.408 Loop time of 5.84389 on 1 procs for 1000 steps with 2000 atoms Performance: 14.785 ns/day, 1.623 hours/ns, 171.119 timesteps/s 75.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7407 | 5.7407 | 5.7407 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018388 | 0.018388 | 0.018388 | 0.0 | 0.31 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.074912 | 0.074912 | 0.074912 | 0.0 | 1.28 Other | | 0.009879 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213655 ave 213655 max 213655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213655 Ave neighs/atom = 106.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.69556274317, Press = -1.1248580432897 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 315.59167 -8158.9102 0 -8077.3641 333.41425 23370.408 53000 313.34277 -8158.9971 0 -8078.0322 -19.670507 23375.334 Loop time of 6.48695 on 1 procs for 1000 steps with 2000 atoms Performance: 13.319 ns/day, 1.802 hours/ns, 154.156 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3574 | 6.3574 | 6.3574 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019928 | 0.019928 | 0.019928 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.099414 | 0.099414 | 0.099414 | 0.0 | 1.53 Other | | 0.01014 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213704 ave 213704 max 213704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213704 Ave neighs/atom = 106.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.647977749375, Press = -1.61879752163503 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 313.34277 -8158.9971 0 -8078.0322 -19.670507 23375.334 54000 316.02075 -8163.8969 0 -8082.24 -2296.6442 23404.798 Loop time of 5.127 on 1 procs for 1000 steps with 2000 atoms Performance: 16.852 ns/day, 1.424 hours/ns, 195.046 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0229 | 5.0229 | 5.0229 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.074616 | 0.074616 | 0.074616 | 0.0 | 1.46 Other | | 0.01012 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213882 ave 213882 max 213882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213882 Ave neighs/atom = 106.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.631983378746, Press = -2.59364336529771 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 316.02075 -8163.8969 0 -8082.24 -2296.6442 23404.798 55000 315.70122 -8160.0365 0 -8078.4622 -862.83454 23381.497 Loop time of 5.69352 on 1 procs for 1000 steps with 2000 atoms Performance: 15.175 ns/day, 1.582 hours/ns, 175.638 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5665 | 5.5665 | 5.5665 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019744 | 0.019744 | 0.019744 | 0.0 | 0.35 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.097159 | 0.097159 | 0.097159 | 0.0 | 1.71 Other | | 0.01015 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213922 ave 213922 max 213922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213922 Ave neighs/atom = 106.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.58166947446, Press = -0.1915768820167 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 315.70122 -8160.0365 0 -8078.4622 -862.83454 23381.497 56000 319.89955 -8161.4345 0 -8078.7753 2978.2545 23327.488 Loop time of 5.78684 on 1 procs for 1000 steps with 2000 atoms Performance: 14.930 ns/day, 1.607 hours/ns, 172.806 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6871 | 5.6871 | 5.6871 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02774 | 0.02774 | 0.02774 | 0.0 | 0.48 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.061757 | 0.061757 | 0.061757 | 0.0 | 1.07 Other | | 0.01019 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213803 ave 213803 max 213803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213803 Ave neighs/atom = 106.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.600567586802, Press = -1.09902216746435 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 319.89955 -8161.4345 0 -8078.7753 2978.2545 23327.488 57000 313.99415 -8158.5184 0 -8077.3852 -837.23969 23386.169 Loop time of 6.1412 on 1 procs for 1000 steps with 2000 atoms Performance: 14.069 ns/day, 1.706 hours/ns, 162.835 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0522 | 6.0522 | 6.0522 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018762 | 0.018762 | 0.018762 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.060298 | 0.060298 | 0.060298 | 0.0 | 0.98 Other | | 0.009931 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214045 ave 214045 max 214045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214045 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.569758783131, Press = -2.49128075521147 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 313.99415 -8158.5184 0 -8077.3852 -837.23969 23386.169 58000 310.53351 -8162.4364 0 -8082.1973 -796.08409 23380.876 Loop time of 6.24742 on 1 procs for 1000 steps with 2000 atoms Performance: 13.830 ns/day, 1.735 hours/ns, 160.066 timesteps/s 74.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1223 | 6.1223 | 6.1223 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.082921 | 0.082921 | 0.082921 | 0.0 | 1.33 Other | | 0.02257 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213734 ave 213734 max 213734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213734 Ave neighs/atom = 106.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.54115379819, Press = -0.920576992542815 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 310.53351 -8162.4364 0 -8082.1973 -796.08409 23380.876 59000 305.10168 -8156.6458 0 -8077.8102 -594.65961 23388.115 Loop time of 6.72448 on 1 procs for 1000 steps with 2000 atoms Performance: 12.849 ns/day, 1.868 hours/ns, 148.710 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 | 6.6164 | 6.6164 | 6.6164 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 0.29 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.078459 | 0.078459 | 0.078459 | 0.0 | 1.17 Other | | 0.01017 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214002 ave 214002 max 214002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214002 Ave neighs/atom = 107.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.526680534382, Press = -0.818354691464133 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 305.10168 -8156.6458 0 -8077.8102 -594.65961 23388.115 60000 315.72368 -8160.0539 0 -8078.4737 1542.6824 23348.046 Loop time of 6.17519 on 1 procs for 1000 steps with 2000 atoms Performance: 13.991 ns/day, 1.715 hours/ns, 161.938 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.049 | 6.049 | 6.049 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019946 | 0.019946 | 0.019946 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.096124 | 0.096124 | 0.096124 | 0.0 | 1.56 Other | | 0.01007 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213722 ave 213722 max 213722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213722 Ave neighs/atom = 106.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.5175035709, Press = -1.34184196130293 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 315.72368 -8160.0539 0 -8078.4737 1542.6824 23348.046 61000 318.90965 -8159.4977 0 -8077.0943 -317.00177 23380.74 Loop time of 5.00789 on 1 procs for 1000 steps with 2000 atoms Performance: 17.253 ns/day, 1.391 hours/ns, 199.685 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9067 | 4.9067 | 4.9067 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021137 | 0.021137 | 0.021137 | 0.0 | 0.42 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.069688 | 0.069688 | 0.069688 | 0.0 | 1.39 Other | | 0.01032 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214075 ave 214075 max 214075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214075 Ave neighs/atom = 107.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.540848190463, Press = -2.4629777942588 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 318.90965 -8159.4977 0 -8077.0943 -317.00177 23380.74 62000 309.3822 -8158.8013 0 -8078.8597 -2870.2542 23417.196 Loop time of 5.94923 on 1 procs for 1000 steps with 2000 atoms Performance: 14.523 ns/day, 1.653 hours/ns, 168.089 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.836 | 5.836 | 5.836 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.078541 | 0.078541 | 0.078541 | 0.0 | 1.32 Other | | 0.01412 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213955 ave 213955 max 213955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213955 Ave neighs/atom = 106.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.567012613453, Press = 0.473410402901192 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 309.3822 -8158.8013 0 -8078.8597 -2870.2542 23417.196 63000 306.55572 -8160.8851 0 -8081.6739 2921.371 23328.854 Loop time of 8.8622 on 1 procs for 1000 steps with 2000 atoms Performance: 9.749 ns/day, 2.462 hours/ns, 112.839 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 | 8.7333 | 8.7333 | 8.7333 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01904 | 0.01904 | 0.01904 | 0.0 | 0.21 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.071977 | 0.071977 | 0.071977 | 0.0 | 0.81 Other | | 0.03786 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213631 ave 213631 max 213631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213631 Ave neighs/atom = 106.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.5985163137, Press = -0.329375233941346 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 306.55572 -8160.8851 0 -8081.6739 2921.371 23328.854 64000 316.24473 -8157.3376 0 -8075.6228 565.50163 23372.255 Loop time of 6.44704 on 1 procs for 1000 steps with 2000 atoms Performance: 13.401 ns/day, 1.791 hours/ns, 155.110 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2924 | 6.2924 | 6.2924 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036943 | 0.036943 | 0.036943 | 0.0 | 0.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10655 | 0.10655 | 0.10655 | 0.0 | 1.65 Other | | 0.01116 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214131 ave 214131 max 214131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214131 Ave neighs/atom = 107.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.609221073039, Press = -1.67380694514981 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 316.24473 -8157.3376 0 -8075.6228 565.50163 23372.255 65000 307.10655 -8158.133 0 -8078.7794 -2032.2731 23404.481 Loop time of 6.56492 on 1 procs for 1000 steps with 2000 atoms Performance: 13.161 ns/day, 1.824 hours/ns, 152.325 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 | 6.4325 | 6.4325 | 6.4325 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038991 | 0.038991 | 0.038991 | 0.0 | 0.59 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.077956 | 0.077956 | 0.077956 | 0.0 | 1.19 Other | | 0.01542 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213848 ave 213848 max 213848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213848 Ave neighs/atom = 106.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.681155332911, Press = -1.09588816115515 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 307.10655 -8158.133 0 -8078.7794 -2032.2731 23404.481 66000 323.64439 -8159.5839 0 -8075.9571 1801.1253 23351.764 Loop time of 9.61372 on 1 procs for 1000 steps with 2000 atoms Performance: 8.987 ns/day, 2.670 hours/ns, 104.018 timesteps/s 52.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4538 | 9.4538 | 9.4538 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022691 | 0.022691 | 0.022691 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11033 | 0.11033 | 0.11033 | 0.0 | 1.15 Other | | 0.02687 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213648 ave 213648 max 213648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213648 Ave neighs/atom = 106.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.679932823263, Press = -0.0527972823069202 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 323.64439 -8159.5839 0 -8075.9571 1801.1253 23351.764 67000 309.4321 -8162.4798 0 -8082.5254 2732.5164 23331.423 Loop time of 9.75352 on 1 procs for 1000 steps with 2000 atoms Performance: 8.858 ns/day, 2.709 hours/ns, 102.527 timesteps/s 52.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4978 | 9.4978 | 9.4978 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034587 | 0.034587 | 0.034587 | 0.0 | 0.35 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.16971 | 0.16971 | 0.16971 | 0.0 | 1.74 Other | | 0.05138 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213889 ave 213889 max 213889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213889 Ave neighs/atom = 106.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.657915408694, Press = -2.27835273613617 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 309.4321 -8162.4798 0 -8082.5254 2732.5164 23331.423 68000 317.80181 -8159.6213 0 -8077.5042 -2028.751 23405.469 Loop time of 6.73234 on 1 procs for 1000 steps with 2000 atoms Performance: 12.834 ns/day, 1.870 hours/ns, 148.537 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 | 6.6031 | 6.6031 | 6.6031 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037109 | 0.037109 | 0.037109 | 0.0 | 0.55 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.081405 | 0.081405 | 0.081405 | 0.0 | 1.21 Other | | 0.01074 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214021 ave 214021 max 214021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214021 Ave neighs/atom = 107.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.631887285788, Press = -1.33625521058756 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 317.80181 -8159.6213 0 -8077.5042 -2028.751 23405.469 69000 312.57526 -8158.9391 0 -8078.1725 -275.49926 23375.091 Loop time of 6.96874 on 1 procs for 1000 steps with 2000 atoms Performance: 12.398 ns/day, 1.936 hours/ns, 143.498 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8384 | 6.8384 | 6.8384 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036166 | 0.036166 | 0.036166 | 0.0 | 0.52 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.083378 | 0.083378 | 0.083378 | 0.0 | 1.20 Other | | 0.01076 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213812 ave 213812 max 213812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213812 Ave neighs/atom = 106.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.624770122335, Press = -0.955641963230444 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 312.57526 -8158.9391 0 -8078.1725 -275.49926 23375.091 70000 313.87558 -8158.9484 0 -8077.8458 244.57034 23370.96 Loop time of 7.41497 on 1 procs for 1000 steps with 2000 atoms Performance: 11.652 ns/day, 2.060 hours/ns, 134.862 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3006 | 7.3006 | 7.3006 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020815 | 0.020815 | 0.020815 | 0.0 | 0.28 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.083014 | 0.083014 | 0.083014 | 0.0 | 1.12 Other | | 0.01055 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213812 ave 213812 max 213812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213812 Ave neighs/atom = 106.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.639145808799, Press = -1.24372881471919 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 313.87558 -8158.9484 0 -8077.8458 244.57034 23370.96 71000 311.88309 -8161.1617 0 -8080.5739 -1107.9381 23388.638 Loop time of 6.05055 on 1 procs for 1000 steps with 2000 atoms Performance: 14.280 ns/day, 1.681 hours/ns, 165.274 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9384 | 5.9384 | 5.9384 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02051 | 0.02051 | 0.02051 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065049 | 0.065049 | 0.065049 | 0.0 | 1.08 Other | | 0.02655 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213809 ave 213809 max 213809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213809 Ave neighs/atom = 106.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.635689463554, Press = -1.45594335431155 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 311.88309 -8161.1617 0 -8080.5739 -1107.9381 23388.638 72000 318.06871 -8160.9545 0 -8078.7684 688.7997 23365.259 Loop time of 7.2139 on 1 procs for 1000 steps with 2000 atoms Performance: 11.977 ns/day, 2.004 hours/ns, 138.621 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 | 7.0872 | 7.0872 | 7.0872 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 0.29 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.095855 | 0.095855 | 0.095855 | 0.0 | 1.33 Other | | 0.009931 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213967 ave 213967 max 213967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213967 Ave neighs/atom = 106.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.594553257236, Press = 0.315353509860449 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 318.06871 -8160.9545 0 -8078.7684 688.7997 23365.259 73000 317.32963 -8160.9543 0 -8078.9592 2795.7171 23334.79 Loop time of 6.32654 on 1 procs for 1000 steps with 2000 atoms Performance: 13.657 ns/day, 1.757 hours/ns, 158.064 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 | 6.1648 | 6.1648 | 6.1648 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036288 | 0.036288 | 0.036288 | 0.0 | 0.57 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11488 | 0.11488 | 0.11488 | 0.0 | 1.82 Other | | 0.01057 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213714 ave 213714 max 213714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213714 Ave neighs/atom = 106.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.59717464219, Press = -1.84939342612543 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 317.32963 -8160.9543 0 -8078.9592 2795.7171 23334.79 74000 302.96955 -8158.8402 0 -8080.5556 -2060.6913 23407.801 Loop time of 8.49319 on 1 procs for 1000 steps with 2000 atoms Performance: 10.173 ns/day, 2.359 hours/ns, 117.741 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3552 | 8.3552 | 8.3552 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 0.32 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0.099984 | 0.099984 | 0.099984 | 0.0 | 1.18 Other | | 0.01117 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214155 ave 214155 max 214155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214155 Ave neighs/atom = 107.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.552066076173, Press = -1.56521584628347 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 302.96955 -8158.8402 0 -8080.5556 -2060.6913 23407.801 75000 308.64396 -8156.8968 0 -8077.1459 -921.48614 23390.804 Loop time of 7.12099 on 1 procs for 1000 steps with 2000 atoms Performance: 12.133 ns/day, 1.978 hours/ns, 140.430 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0041 | 7.0041 | 7.0041 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033705 | 0.033705 | 0.033705 | 0.0 | 0.47 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.072372 | 0.072372 | 0.072372 | 0.0 | 1.02 Other | | 0.01082 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213584 ave 213584 max 213584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213584 Ave neighs/atom = 106.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.539279000019, Press = -0.359562934378293 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 308.64396 -8156.8968 0 -8077.1459 -921.48614 23390.804 76000 311.13232 -8155.3506 0 -8074.9568 728.70567 23369.167 Loop time of 7.71662 on 1 procs for 1000 steps with 2000 atoms Performance: 11.197 ns/day, 2.144 hours/ns, 129.590 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5229 | 7.5229 | 7.5229 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041115 | 0.041115 | 0.041115 | 0.0 | 0.53 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12594 | 0.12594 | 0.12594 | 0.0 | 1.63 Other | | 0.02663 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213755 ave 213755 max 213755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213755 Ave neighs/atom = 106.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.539489665244, Press = -0.988745899563289 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 311.13232 -8155.3506 0 -8074.9568 728.70567 23369.167 77000 310.22884 -8160.8091 0 -8080.6487 634.40653 23366.128 Loop time of 7.28871 on 1 procs for 1000 steps with 2000 atoms Performance: 11.854 ns/day, 2.025 hours/ns, 137.198 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 | 7.1593 | 7.1593 | 7.1593 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.068864 | 0.068864 | 0.068864 | 0.0 | 0.94 Other | | 0.03899 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213759 ave 213759 max 213759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213759 Ave neighs/atom = 106.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.543050473294, Press = -1.09547828955226 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 310.22884 -8160.8091 0 -8080.6487 634.40653 23366.128 78000 316.33546 -8157.4511 0 -8075.7128 -2303.7115 23418.498 Loop time of 6.42861 on 1 procs for 1000 steps with 2000 atoms Performance: 13.440 ns/day, 1.786 hours/ns, 155.555 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 | 6.2648 | 6.2648 | 6.2648 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050073 | 0.050073 | 0.050073 | 0.0 | 0.78 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.087568 | 0.087568 | 0.087568 | 0.0 | 1.36 Other | | 0.02613 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214021 ave 214021 max 214021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214021 Ave neighs/atom = 107.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.553454320769, Press = -0.848103210823912 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 316.33546 -8157.4511 0 -8075.7128 -2303.7115 23418.498 79000 312.52133 -8160.3772 0 -8079.6245 2203.7344 23342.353 Loop time of 5.29174 on 1 procs for 1000 steps with 2000 atoms Performance: 16.327 ns/day, 1.470 hours/ns, 188.974 timesteps/s 82.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1657 | 5.1657 | 5.1657 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038312 | 0.038312 | 0.038312 | 0.0 | 0.72 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058679 | 0.058679 | 0.058679 | 0.0 | 1.11 Other | | 0.02906 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213682 ave 213682 max 213682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213682 Ave neighs/atom = 106.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.566845680771, Press = -0.00508031338494332 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 312.52133 -8160.3772 0 -8079.6245 2203.7344 23342.353 80000 316.91848 -8157.8072 0 -8075.9183 991.9055 23363.203 Loop time of 7.59877 on 1 procs for 1000 steps with 2000 atoms Performance: 11.370 ns/day, 2.111 hours/ns, 131.600 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4551 | 7.4551 | 7.4551 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019727 | 0.019727 | 0.019727 | 0.0 | 0.26 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.1015 | 0.1015 | 0.1015 | 0.0 | 1.34 Other | | 0.02244 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214118 ave 214118 max 214118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214118 Ave neighs/atom = 107.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.611358499177, Press = -1.82656883480158 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 316.91848 -8157.8072 0 -8075.9183 991.9055 23363.203 81000 314.85675 -8160.3073 0 -8078.9512 -1030.8306 23390.971 Loop time of 7.08864 on 1 procs for 1000 steps with 2000 atoms Performance: 12.189 ns/day, 1.969 hours/ns, 141.071 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 | 6.9894 | 6.9894 | 6.9894 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 0.29 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.068323 | 0.068323 | 0.068323 | 0.0 | 0.96 Other | | 0.01049 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213829 ave 213829 max 213829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213829 Ave neighs/atom = 106.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.635052796158, Press = -0.926327657978448 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 314.85675 -8160.3073 0 -8078.9512 -1030.8306 23390.971 82000 319.72578 -8160.4795 0 -8077.8652 -455.94912 23380.373 Loop time of 6.96274 on 1 procs for 1000 steps with 2000 atoms Performance: 12.409 ns/day, 1.934 hours/ns, 143.622 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8522 | 6.8522 | 6.8522 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.079856 | 0.079856 | 0.079856 | 0.0 | 1.15 Other | | 0.01031 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213855 ave 213855 max 213855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213855 Ave neighs/atom = 106.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.638190202677, Press = -0.60465404160397 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 319.72578 -8160.4795 0 -8077.8652 -455.94912 23380.373 83000 304.58407 -8163.5686 0 -8084.8668 -292.89653 23376.736 Loop time of 6.70065 on 1 procs for 1000 steps with 2000 atoms Performance: 12.894 ns/day, 1.861 hours/ns, 149.239 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5591 | 6.5591 | 6.5591 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020418 | 0.020418 | 0.020418 | 0.0 | 0.30 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.11062 | 0.110620.099903 | 0.099903 | 0.0 | 1.39 Other | | 0.009918 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214208 ave 214208 max 214208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214208 Ave neighs/atom = 107.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920075762359, Press = -1.21936470547544 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 294.1079 -8163.7759 0 -8087.7811 -20.894126 23361.262 84000 284.30181 -8164.4141 0 -8090.9531 -687.31712 23373.253 Loop time of 8.09865 on 1 procs for 1000 steps with 2000 atoms Performance: 10.668 ns/day, 2.250 hours/ns, 123.477 timesteps/s 55.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9438 | 7.9438 | 7.9438 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11347 | 0.11347 | 0.11347 | 0.0 | 1.40 Other | | 0.02201 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214098 ave 214098 max 214098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214098 Ave neighs/atom = 107.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894335012536, Press = -1.21692660704552 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 284.30181 -8164.4141 0 -8090.9531 -687.31712 23373.253 85000 296.2895 -8163.5965 0 -8087.038 -2426.1609 23401.331 Loop time of 7.16801 on 1 procs for 1000 steps with 2000 atoms Performance: 12.054 ns/day, 1.991 hours/ns, 139.509 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.004 | 7.004 | 7.004 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019827 | 0.019827 | 0.019827 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13387 | 0.13387 | 0.13387 | 0.0 | 1.87 Other | | 0.01032 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214007 ave 214007 max 214007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214007 Ave neighs/atom = 107.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891388918835, Press = -1.57916672417909 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 296.2895 -8163.5965 0 -8087.038 -2426.1609 23401.331 86000 283.18398 -8167.0297 0 -8093.8575 -1812.7596 23388.458 Loop time of 7.46642 on 1 procs for 1000 steps with 2000 atoms Performance: 11.572 ns/day, 2.074 hours/ns, 133.933 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2369 | 7.2369 | 7.2369 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057027 | 0.057027 | 0.057027 | 0.0 | 0.76 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16234 | 0.16234 | 0.16234 | 0.0 | 2.17 Other | | 0.01012 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214057 ave 214057 max 214057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214057 Ave neighs/atom = 107.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868741069676, Press = -1.1595513395949 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 283.18398 -8167.0297 0 -8093.8575 -1812.7596 23388.458 87000 287.89441 -8162.9468 0 -8088.5575 -740.14122 23381.005 Loop time of 8.75187 on 1 procs for 1000 steps with 2000 atoms Performance: 9.872 ns/day, 2.431 hours/ns, 114.261 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5657 | 8.5657 | 8.5657 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018413 | 0.018413 | 0.018413 | 0.0 | 0.21 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.15816 | 0.15816 | 0.15816 | 0.0 | 1.81 Other | | 0.009622 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214145 ave 214145 max 214145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214145 Ave neighs/atom = 107.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857226062959, Press = -0.632835704093493 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 287.89441 -8162.9468 0 -8088.5575 -740.14122 23381.005 88000 283.06814 -8163.3974 0 -8090.2552 384.25933 23356.635 Loop time of 8.71118 on 1 procs for 1000 steps with 2000 atoms Performance: 9.918 ns/day, 2.420 hours/ns, 114.795 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4548 | 8.4548 | 8.4548 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090072 | 0.090072 | 0.090072 | 0.0 | 1.03 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.14438 | 0.14438 | 0.14438 | 0.0 | 1.66 Other | | 0.02191 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214102 ave 214102 max 214102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214102 Ave neighs/atom = 107.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829985311182, Press = -0.217749642827071 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 283.06814 -8163.3974 0 -8090.2552 384.25933 23356.635 89000 297.30853 -8166.9424 0 -8090.1205 1703.1876 23338.631 Loop time of 8.8418 on 1 procs for 1000 steps with 2000 atoms Performance: 9.772 ns/day, 2.456 hours/ns, 113.099 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 | 8.7175 | 8.7175 | 8.7175 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034759 | 0.034759 | 0.034759 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.07581 | 0.07581 | 0.07581 | 0.0 | 0.86 Other | | 0.01369 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214211 ave 214211 max 214211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214211 Ave neighs/atom = 107.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847022016019, Press = 0.0432386373879059 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 297.30853 -8166.9424 0 -8090.1205 1703.1876 23338.631 90000 290.09507 -8163.0971 0 -8088.1391 2816.1335 23325.559 Loop time of 8.84068 on 1 procs for 1000 steps with 2000 atoms Performance: 9.773 ns/day, 2.456 hours/ns, 113.113 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6616 | 8.6616 | 8.6616 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062526 | 0.062526 | 0.062526 | 0.0 | 0.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.091194 | 0.091194 | 0.091194 | 0.0 | 1.03 Other | | 0.02529 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214396 ave 214396 max 214396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214396 Ave neighs/atom = 107.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870208993392, Press = -0.632288901199654 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 290.09507 -8163.0971 0 -8088.1391 2816.1335 23325.559 91000 292.8818 -8163.9641 0 -8088.2861 1617.0038 23343.836 Loop time of 8.64575 on 1 procs for 1000 steps with 2000 atoms Performance: 9.993 ns/day, 2.402 hours/ns, 115.664 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 | 8.4497 | 8.4497 | 8.4497 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05108 | 0.05108 | 0.05108 | 0.0 | 0.59 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13517 | 0.13517 | 0.13517 | 0.0 | 1.56 Other | | 0.009763 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214139 ave 214139 max 214139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214139 Ave neighs/atom = 107.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912651658116, Press = -1.28316819340935 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 292.8818 -8163.9641 0 -8088.2861 1617.0038 23343.836 92000 303.5998 -8165.8132 0 -8087.3657 -379.86606 23370.973 Loop time of 8.4662 on 1 procs for 1000 steps with 2000 atoms Performance: 10.205 ns/day, 2.352 hours/ns, 118.117 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3013 | 8.3013 | 8.3013 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034933 | 0.034933 | 0.034933 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10798 | 0.10798 | 0.10798 | 0.0 | 1.28 Other | | 0.02198 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214109 ave 214109 max 214109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214109 Ave neighs/atom = 107.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91300066434, Press = -1.21302764559927 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 303.5998 -8165.8132 0 -8087.3657 -379.86606 23370.973 93000 294.54175 -8167.4542 0 -8091.3472 -826.44563 23373.263 Loop time of 7.80016 on 1 procs for 1000 steps with 2000 atoms Performance: 11.077 ns/day, 2.167 hours/ns, 128.203 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6945 | 7.6945 | 7.6945 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01902 | 0.01902 | 0.01902 | 0.0 | 0.24 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.072759 | 0.072759 | 0.072759 | 0.0 | 0.93 Other | | 0.01386 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214040 ave 214040 max 214040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214040 Ave neighs/atom = 107.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916198045453, Press = -0.89758675962863 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 294.54175 -8167.4542 0 -8091.3472 -826.44563 23373.263 94000 298.61245 -8164.6226 0 -8087.4638 -720.28332 23378.172 Loop time of 9.0116 on 1 procs for 1000 steps with 2000 atoms Performance: 9.588 ns/day, 2.503 hours/ns, 110.968 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8552 | 8.8552 | 8.8552 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036764 | 0.036764 | 0.036764 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.093645 | 0.093645 | 0.093645 | 0.0 | 1.04 Other | | 0.02596 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214347 ave 214347 max 214347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214347 Ave neighs/atom = 107.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921906563212, Press = -0.531443532774919 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 298.61245 -8164.6226 0 -8087.4638 -720.28332 23378.172 95000 292.14169 -8166.123 0 -8090.6362 157.20468 23360.631 Loop time of 8.59901 on 1 procs for 1000 steps with 2000 atoms Performance: 10.048 ns/day, 2.389 hours/ns, 116.292 timesteps/s 52.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4482 | 8.4482 | 8.4482 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042086 | 0.042086 | 0.042086 | 0.0 | 0.49 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.074286 | 0.074286 | 0.074286 | 0.0 | 0.86 Other | | 0.03438 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214108 ave 214108 max 214108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214108 Ave neighs/atom = 107.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926568224455, Press = -0.120806204029654 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 292.14169 -8166.123 0 -8090.6362 157.20468 23360.631 96000 292.33686 -8164.6096 0 -8089.0724 2306.1261 23333.892 Loop time of 8.54085 on 1 procs for 1000 steps with 2000 atoms Performance: 10.116 ns/day, 2.372 hours/ns, 117.084 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 | 8.3376 | 8.3376 | 8.3376 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04316 | 0.04316 | 0.04316 | 0.0 | 0.51 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.13481 | 0.13481 | 0.13481 | 0.0 | 1.58 Other | | 0.02528 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214206 ave 214206 max 214206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214206 Ave neighs/atom = 107.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.939203549281, Press = 0.0731470961522863 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 292.33686 -8164.6096 0 -8089.0724 2306.1261 23333.892 97000 302.19256 -8167.1144 0 -8089.0305 3035.6038 23321.772 Loop time of 7.50107 on 1 procs for 1000 steps with 2000 atoms Performance: 11.518 ns/day, 2.084 hours/ns, 133.314 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3799 | 7.3799 | 7.3799 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031878 | 0.031878 | 0.031878 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.079138 | 0.079138 | 0.079138 | 0.0 | 1.06 Other | | 0.01013 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214315 ave 214315 max 214315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214315 Ave neighs/atom = 107.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913267203829, Press = -0.535194936679545 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 302.19256 -8167.1144 0 -8089.0305 3035.6038 23321.772 98000 282.51263 -8163.0955 0 -8090.0967 2494.7902 23327.821 Loop time of 6.51614 on 1 procs for 1000 steps with 2000 atoms Performance: 13.259 ns/day, 1.810 hours/ns, 153.465 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4195 | 6.4195 | 6.4195 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020412 | 0.020412 | 0.020412 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066236 | 0.066236 | 0.066236 | 0.0 | 1.02 Other | | 0.009939 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214341 ave 214341 max 214341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214341 Ave neighs/atom = 107.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91456669756, Press = -1.18288874075861 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 282.51263 -8163.0955 0 -8090.0967 2494.7902 23327.821 99000 296.25433 -8163.6742 0 -8087.1247 349.59621 23362.151 Loop time of 6.95199 on 1 procs for 1000 steps with 2000 atoms Performance: 12.428 ns/day, 1.931 hours/ns, 143.844 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8263 | 6.8263 | 6.8263 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020894 | 0.020894 | 0.020894 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.094677 | 0.094677 | 0.094677 | 0.0 | 1.36 Other | | 0.01011 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214123 ave 214123 max 214123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214123 Ave neighs/atom = 107.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910220497851, Press = -1.33049942972881 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 296.25433 -8163.6742 0 -8087.1247 349.59621 23362.151 100000 291.86733 -8163.8889 0 -8088.473 -721.56486 23377.622 Loop time of 6.84252 on 1 procs for 1000 steps with 2000 atoms Performance: 12.627 ns/day, 1.901 hours/ns, 146.145 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7097 | 6.7097 | 6.7097 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021491 | 0.021491 | 0.021491 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10068 | 0.10068 | 0.10068 | 0.0 | 1.47 Other | | 0.01061 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214114 ave 214114 max 214114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214114 Ave neighs/atom = 107.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894975939474, Press = -1.34415991334349 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 291.86733 -8163.8889 0 -8088.473 -721.56486 23377.622 101000 295.58379 -8165.6815 0 -8089.3053 -1808.003 23393.869 Loop time of 6.25976 on 1 procs for 1000 steps with 2000 atoms Performance: 13.802 ns/day, 1.739 hours/ns, 159.750 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1555 | 6.1555 | 6.1555 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.071665 | 0.071665 | 0.071665 | 0.0 | 1.14 Other | | 0.01073 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214015 ave 214015 max 214015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214015 Ave neighs/atom = 107.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874072831081, Press = -1.38251586956341 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 295.58379 -8165.6815 0 -8089.3053 -1808.003 23393.869 102000 289.62935 -8164.819 0 -8089.9814 -4483.2685 23431.235 Loop time of 5.63561 on 1 procs for 1000 steps with 2000 atoms Performance: 15.331 ns/day, 1.565 hours/ns, 177.443 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5327 | 5.5327 | 5.5327 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.073867 | 0.073867 | 0.073867 | 0.0 | 1.31 Other | | 0.009729 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214019 ave 214019 max 214019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214019 Ave neighs/atom = 107.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875608652425, Press = -1.28621578450456 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 289.62935 -8164.819 0 -8089.9814 -4483.2685 23431.235 103000 287.11212 -8162.4992 0 -8088.312 -2017.286 23398.627 Loop time of 6.53268 on 1 procs for 1000 steps with 2000 atoms Performance: 13.226 ns/day, 1.815 hours/ns, 153.077 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3531 | 6.3531 | 6.3531 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048734 | 0.048734 | 0.048734 | 0.0 | 0.75 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.088988 | 0.088988 | 0.088988 | 0.0 | 1.36 Other | | 0.04182 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213801 ave 213801 max 213801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213801 Ave neighs/atom = 106.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869309873352, Press = -0.382487008223356 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 287.11212 -8162.4992 0 -8088.312 -2017.286 23398.627 104000 290.49954 -8165.4657 0 -8090.4032 -709.42712 23372.492 Loop time of 5.40812 on 1 procs for 1000 steps with 2000 atoms Performance: 15.976 ns/day, 1.502 hours/ns, 184.907 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2885 | 5.2885 | 5.2885 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018711 | 0.018711 | 0.018711 | 0.0 | 0.35 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.0913 | 0.0913 | 0.0913 | 0.0 | 1.69 Other | | 0.009569 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213876 ave 213876 max 213876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213876 Ave neighs/atom = 106.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866560793973, Press = -0.498015490696998 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 290.49954 -8165.4657 0 -8090.4032 -709.42712 23372.492 105000 301.2719 -8166.1353 0 -8088.2893 143.55638 23362.247 Loop time of 6.08316 on 1 procs for 1000 steps with 2000 atoms Performance: 14.203 ns/day, 1.690 hours/ns, 164.388 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9753 | 5.9753 | 5.9753 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034883 | 0.034883 | 0.034883 | 0.0 | 0.57 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06302 | 0.06302 | 0.06302 | 0.0 | 1.04 Other | | 0.009897 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214131 ave 214131 max 214131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214131 Ave neighs/atom = 107.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866039713854, Press = -0.604199485916768 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 301.2719 -8166.1353 0 -8088.2893 143.55638 23362.247 106000 294.97487 -8164.4001 0 -8088.1812 205.01714 23360.243 Loop time of 7.3398 on 1 procs for 1000 steps with 2000 atoms Performance: 11.771 ns/day, 2.039 hours/ns, 136.244 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1814 | 7.1814 | 7.1814 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051167 | 0.051167 | 0.051167 | 0.0 | 0.70 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.097102 | 0.097102 | 0.097102 | 0.0 | 1.32 Other | | 0.01009 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214246 ave 214246 max 214246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214246 Ave neighs/atom = 107.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900544712707, Press = -0.776501776762082 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 294.97487 -8164.4001 0 -8088.1812 205.01714 23360.243 107000 293.7473 -8163.1882 0 -8087.2865 321.84636 23360.076 Loop time of 6.29232 on 1 procs for 1000 steps with 2000 atoms Performance: 13.731 ns/day, 1.748 hours/ns, 158.924 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1204 | 6.1204 | 6.1204 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046922 | 0.046922 | 0.046922 | 0.0 | 0.75 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.099211 | 0.099211 | 0.099211 | 0.0 | 1.58 Other | | 0.02573 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214114 ave 214114 max 214114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214114 Ave neighs/atom = 107.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909462717699, Press = -0.958513334147912 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 293.7473 -8163.1882 0 -8087.2865 321.84636 23360.076 108000 294.52744 -8166.6118 0 -8090.5085 65.005068 23362.273 Loop time of 6.22672 on 1 procs for 1000 steps with 2000 atoms Performance: 13.876 ns/day, 1.730 hours/ns, 160.598 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1088 | 6.1088 | 6.1088 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021459 | 0.021459 | 0.021459 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.085714 | 0.085714 | 0.085714 | 0.0 | 1.38 Other | | 0.01071 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214115 ave 214115 max 214115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214115 Ave neighs/atom = 107.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934838950678, Press = -0.982914126270576 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 294.52744 -8166.6118 0 -8090.5085 65.005068 23362.273 109000 286.77563 -8163.8875 0 -8089.7872 504.21481 23361.539 Loop time of 6.34762 on 1 procs for 1000 steps with 2000 atoms Performance: 13.611 ns/day, 1.763 hours/ns, 157.539 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 | 6.1973 | 6.1973 | 6.1973 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051675 | 0.051675 | 0.051675 | 0.0 | 0.81 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.08886 | 0.08886 | 0.08886 | 0.0 | 1.40 Other | | 0.009771 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214424 ave 214424 max 214424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214424 Ave neighs/atom = 107.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940576894371, Press = -0.891683780896914 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 286.77563 -8163.8875 0 -8089.7872 504.21481 23361.539 110000 291.20398 -8163.828 0 -8088.5835 -1085.2961 23382.024 Loop time of 6.1231 on 1 procs for 1000 steps with 2000 atoms Performance: 14.111 ns/day, 1.701 hours/ns, 163.316 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0219 | 6.0219 | 6.0219 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032824 | 0.032824 | 0.032824 | 0.0 | 0.54 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058826 | 0.058826 | 0.058826 | 0.0 | 0.96 Other | | 0.009497 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214108 ave 214108 max 214108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214108 Ave neighs/atom = 107.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917953257727, Press = -0.976383954364492 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 291.20398 -8163.828 0 -8088.5835 -1085.2961 23382.024 111000 293.77182 -8166.315 0 -8090.407 -1222.6508 23387.234 Loop time of 5.46675 on 1 procs for 1000 steps with 2000 atoms Performance: 15.805 ns/day, 1.519 hours/ns, 182.924 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3742 | 5.3742 | 5.3742 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018426 | 0.018426 | 0.018426 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06442 | 0.06442 | 0.06442 | 0.0 | 1.18 Other | | 0.009723 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214143 ave 214143 max 214143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214143 Ave neighs/atom = 107.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906572442246, Press = -1.05698827826534 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 293.77182 -8166.315 0 -8090.407 -1222.6508 23387.234 112000 282.93786 -8164.4342 0 -8091.3256 -2518.7277 23400.388 Loop time of 5.9747 on 1 procs for 1000 steps with 2000 atoms Performance: 14.461 ns/day, 1.660 hours/ns, 167.372 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8544 | 5.8544 | 5.8544 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021069 | 0.021069 | 0.021069 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.088817 | 0.088817 | 0.088817 | 0.0 | 1.49 Other | | 0.01041 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214107 ave 214107 max 214107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214107 Ave neighs/atom = 107.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876262964626, Press = -0.533144469608515 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 282.93786 -8164.4342 0 -8091.3256 -2518.7277 23400.388 113000 299.98944 -8166.2296 0 -8088.715 -2463.5459 23402.554 Loop time of 6.2056 on 1 procs for 1000 steps with 2000 atoms Performance: 13.923 ns/day, 1.724 hours/ns, 161.145 timesteps/s 83.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0797 | 6.0797 | 6.0797 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022136 | 0.022136 | 0.022136 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.092927 | 0.092927 | 0.092927 | 0.0 | 1.50 Other | | 0.0108 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214151 ave 214151 max 214151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214151 Ave neighs/atom = 107.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874776235061, Press = -0.284735374507732 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 299.98944 -8166.2296 0 -8088.715 -2463.5459 23402.554 114000 280.90323 -8163.6559 0 -8091.0731 -136.26015 23368.985 Loop time of 6.99674 on 1 procs for 1000 steps with 2000 atoms Performance: 12.349 ns/day, 1.944 hours/ns, 142.924 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8524 | 6.8524 | 6.8524 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 0.28 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.09954 | 0.09954 | 0.09954 | 0.0 | 1.42 Other | | 0.02544 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214272 ave 214272 max 214272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214272 Ave neighs/atom = 107.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850301451962, Press = -0.209971555932346 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 280.90323 -8163.6559 0 -8091.0731 -136.26015 23368.985 115000 294.35644 -8164.5264 0 -8088.4673 234.19553 23365.07 Loop time of 5.30998 on 1 procs for 1000 steps with 2000 atoms Performance: 16.271 ns/day, 1.475 hours/ns, 188.325 timesteps/s 83.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2047 | 5.2047 | 5.2047 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034862 | 0.034862 | 0.034862 | 0.0 | 0.66 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06054 | 0.06054 | 0.06054 | 0.0 | 1.14 Other | | 0.00989 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214107 ave 214107 max 214107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214107 Ave neighs/atom = 107.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847819155397, Press = -0.534813906319119 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 294.35644 -8164.5264 0 -8088.4673 234.19553 23365.07 116000 294.06446 -8165.003 0 -8089.0193 1053.147 23348.336 Loop time of 6.53892 on 1 procs for 1000 steps with 2000 atoms Performance: 13.213 ns/day, 1.816 hours/ns, 152.930 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4131 | 6.4131 | 6.4131 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020464 | 0.020464 | 0.020464 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.082357 | 0.082357 | 0.082357 | 0.0 | 1.26 Other | | 0.023 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214215 ave 214215 max 214215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214215 Ave neighs/atom = 107.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860685254497, Press = -0.447190862360872 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 294.06446 -8165.003 0 -8089.0193 1053.147 23348.336 117000 296.1417 -8164.0376 0 -8087.5173 3076.8517 23324.011 Loop time of 6.16581 on 1 procs for 1000 steps with 2000 atoms Performance: 14.013 ns/day, 1.713 hours/ns, 162.185 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 | 6.0546 | 6.0546 | 6.0546 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.080202 | 0.080202 | 0.080202 | 0.0 | 1.30 Other | | 0.0103 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214170 ave 214170 max 214170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214170 Ave neighs/atom = 107.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86055931573, Press = -0.577714552063968 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 296.1417 -8164.0376 0 -8087.5173 3076.8517 23324.011 118000 288.8457 -8165.4884 0 -8090.8532 3496.3203 23311.064 Loop time of 6.32703 on 1 procs for 1000 steps with 2000 atoms Performance: 13.656 ns/day, 1.758 hours/ns, 158.052 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1897 | 6.1897 | 6.1897 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048603 | 0.048603 | 0.048603 | 0.0 | 0.77 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.078598 | 0.078598 | 0.078598 | 0.0 | 1.24 Other | | 0.01016 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214279 ave 214279 max 214279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214279 Ave neighs/atom = 107.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86389410482, Press = -1.11719296939894 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 288.8457 -8165.4884 0 -8090.8532 3496.3203 23311.064 119000 295.86343 -8164.8471 0 -8088.3987 1576.6289 23341.38 Loop time of 6.4793 on 1 procs for 1000 steps with 2000 atoms Performance: 13.335 ns/day, 1.800 hours/ns, 154.338 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3555 | 6.3555 | 6.3555 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020353 | 0.020353 | 0.020353 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093428 | 0.093428 | 0.093428 | 0.0 | 1.44 Other | | 0.01 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214447 ave 214447 max 214447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214447 Ave neighs/atom = 107.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885175476543, Press = -1.07634385828381 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 295.86343 -8164.8471 0 -8088.3987 1576.6289 23341.38 120000 286.06817 -8164.8362 0 -8090.9188 590.07111 23355.215 Loop time of 6.15623 on 1 procs for 1000 steps with 2000 atoms Performance: 14.035 ns/day, 1.710 hours/ns, 162.437 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.012 | 6.012 | 6.012 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035643 | 0.035643 | 0.035643 | 0.0 | 0.58 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.083093 | 0.083093 | 0.083093 | 0.0 | 1.35 Other | | 0.02548 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214218 ave 214218 max 214218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214218 Ave neighs/atom = 107.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902407001439, Press = -0.94975584499768 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 286.06817 -8164.8362 0 -8090.9188 590.07111 23355.215 121000 301.88931 -8164.9419 0 -8086.9364 -199.97427 23368.944 Loop time of 5.54253 on 1 procs for 1000 steps with 2000 atoms Performance: 15.589 ns/day, 1.540 hours/ns, 180.423 timesteps/s 84.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4073 | 5.4073 | 5.4073 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043535 | 0.043535 | 0.043535 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.064718 | 0.064718 | 0.064718 | 0.0 | 1.17 Other | | 0.02694 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214277 ave 214277 max 214277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214277 Ave neighs/atom = 107.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899653390983, Press = -1.00493472847 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 301.88931 -8164.9419 0 -8086.9364 -199.97427 23368.944 122000 282.14436 -8161.5034 0 -8088.5998 -780.89146 23379.963 Loop time of 6.38925 on 1 procs for 1000 steps with 2000 atoms Performance: 13.523 ns/day, 1.775 hours/ns, 156.513 timesteps/s 73.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2476 | 6.2476 | 6.2476 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023973 | 0.023973 | 0.023973 | 0.0 | 0.38 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10755 | 0.10755 | 0.10755 | 0.0 | 1.68 Other | | 0.01014 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214142 ave 214142 max 214142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214142 Ave neighs/atom = 107.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910519132662, Press = -1.09442083242076 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 282.14436 -8161.5034 0 -8088.5998 -780.89146 23379.963 123000 296.51811 -8167.0318 0 -8090.4142 -2387.0834 23403.075 Loop time of 5.92628 on 1 procs for 1000 steps with 2000 atoms Performance: 14.579 ns/day, 1.646 hours/ns, 168.740 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 | 5.7932 | 5.7932 | 5.7932 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037901 | 0.037901 | 0.037901 | 0.0 | 0.64 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.084437 | 0.084437 | 0.084437 | 0.0 | 1.42 Other | | 0.01076 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214063 ave 214063 max 214063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214063 Ave neighs/atom = 107.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917610112565, Press = -0.93899701901985 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 296.51811 -8167.0318 0 -8090.4142 -2387.0834 23403.075 124000 294.13591 -8164.6137 0 -8088.6117 -3369.4324 23415.218 Loop time of 5.50425 on 1 procs for 1000 steps with 2000 atoms Performance: 15.697 ns/day, 1.529 hours/ns, 181.678 timesteps/s 87.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3824 | 5.3824 | 5.3824 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02048 | 0.02048 | 0.02048 | 0.0 | 0.37 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.090977 | 0.090977 | 0.090977 | 0.0 | 1.65 Other | | 0.01035 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214075 ave 214075 max 214075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214075 Ave neighs/atom = 107.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922330997718, Press = -0.658480414348323 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 294.13591 -8164.6137 0 -8088.6117 -3369.4324 23415.218 125000 292.66213 -8163.3573 0 -8087.736 -1444.9027 23389.071 Loop time of 5.57058 on 1 procs for 1000 steps with 2000 atoms Performance: 15.510 ns/day, 1.547 hours/ns, 179.514 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4601 | 5.4601 | 5.4601 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.080429 | 0.080429 | 0.080429 | 0.0 | 1.44 Other | | 0.009844 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214047 ave 214047 max 214047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214047 Ave neighs/atom = 107.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914049370572, Press = -0.314538936528397 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 292.66213 -8163.3573 0 -8087.736 -1444.9027 23389.071 126000 289.57383 -8165.6947 0 -8090.8715 417.54444 23354.572 Loop time of 6.83991 on 1 procs for 1000 steps with 2000 atoms Performance: 12.632 ns/day, 1.900 hours/ns, 146.201 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6722 | 6.6722 | 6.6722 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040927 | 0.040927 | 0.040927 | 0.0 | 0.60 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10031 | 0.10031 | 0.10031 | 0.0 | 1.47 Other | | 0.02643 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213968 ave 213968 max 213968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213968 Ave neighs/atom = 106.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907759414452, Press = -0.471081172497306 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 289.57383 -8165.6947 0 -8090.8715 417.54444 23354.572 127000 287.83278 -8163.778 0 -8089.4046 1621.6284 23342.006 Loop time of 6.23492 on 1 procs for 1000 steps with 2000 atoms Performance: 13.857 ns/day, 1.732 hours/ns, 160.387 timesteps/s 80.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.08 | 6.08 | 6.08 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 0.34 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.12342 | 0.12342 | 0.12342 | 0.0 | 1.98 Other | | 0.01041 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214265 ave 214265 max 214265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214265 Ave neighs/atom = 107.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898299282028, Press = -0.547889338165129 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 287.83278 -8163.778 0 -8089.4046 1621.6284 23342.006 128000 295.86669 -8163.5283 0 -8087.079 4074.0899 23307.46 Loop time of 6.70392 on 1 procs for 1000 steps with 2000 atoms Performance: 12.888 ns/day, 1.862 hours/ns, 149.166 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5714 | 6.5714 | 6.5714 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021328 | 0.021328 | 0.021328 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10032 | 0.10032 | 0.10032 | 0.0 | 1.50 Other | | 0.01082 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214138 ave 214138 max 214138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214138 Ave neighs/atom = 107.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88060842015, Press = -1.22570405882527 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 295.86669 -8163.5283 0 -8087.079 4074.0899 23307.46 129000 296.88335 -8166.2904 0 -8089.5784 135.1268 23357.36 Loop time of 5.5937 on 1 procs for 1000 steps with 2000 atoms Performance: 15.446 ns/day, 1.554 hours/ns, 178.773 timesteps/s 79.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5052 | 5.5052 | 5.5052 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018701 | 0.018701 | 0.018701 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060008 | 0.060008 | 0.060008 | 0.0 | 1.07 Other | | 0.009748 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214318 ave 214318 max 214318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214318 Ave neighs/atom = 107.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889236450977, Press = -1.15197676895779 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 296.88335 -8166.2904 0 -8089.5784 135.1268 23357.36 130000 299.83758 -8163.4667 0 -8085.9914 -934.06354 23381.358 Loop time of 5.00528 on 1 procs for 1000 steps with 2000 atoms Performance: 17.262 ns/day, 1.390 hours/ns, 199.789 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9022 | 4.9022 | 4.9022 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018487 | 0.018487 | 0.018487 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.074764 | 0.074764 | 0.074764 | 0.0 | 1.49 Other | | 0.009837 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214172 ave 214172 max 214172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214172 Ave neighs/atom = 107.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907083234985, Press = -0.893743677888307 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 299.83758 -8163.4667 0 -8085.9914 -934.06354 23381.358 131000 293.39718 -8165.2936 0 -8089.4824 -2626.5054 23401.309 Loop time of 6.04137 on 1 procs for 1000 steps with 2000 atoms Performance: 14.301 ns/day, 1.678 hours/ns, 165.525 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.922 | 5.922 | 5.922 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036907 | 0.036907 | 0.036907 | 0.0 | 0.61 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.071634 | 0.071634 | 0.071634 | 0.0 | 1.19 Other | | 0.01082 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213960 ave 213960 max 213960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213960 Ave neighs/atom = 106.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91036688602, Press = -0.740587606126988 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 293.39718 -8165.2936 0 -8089.4824 -2626.5054 23401.309 132000 287.20304 -8163.9198 0 -8089.7091 -810.66132 23374.468 Loop time of 6.07297 on 1 procs for 1000 steps with 2000 atoms Performance: 14.227 ns/day, 1.687 hours/ns, 164.664 timesteps/s 78.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9777 | 5.9777 | 5.9777 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020239 | 0.020239 | 0.020239 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.064888 | 0.064888 | 0.064888 | 0.0 | 1.07 Other | | 0.01008 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214172 ave 214172 max 214172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214172 Ave neighs/atom = 107.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913542168726, Press = -0.493198351961739 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 287.20304 -8163.9198 0 -8089.7091 -810.66132 23374.468 133000 303.00763 -8164.8537 0 -8086.5593 -200.5566 23367.888 Loop time of 6.12503 on 1 procs for 1000 steps with 2000 atoms Performance: 14.106 ns/day, 1.701 hours/ns, 163.264 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.01 | 6.01 | 6.01 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020764 | 0.020764 | 0.020764 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.083841 | 0.083841 | 0.083841 | 0.0 | 1.37 Other | | 0.01044 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214181 ave 214181 max 214181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214181 Ave neighs/atom = 107.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912063492874, Press = -0.446253799817007 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 303.00763 -8164.8537 0 -8086.5593 -200.5566 23367.888 134000 285.60614 -8163.7452 0 -8089.9472 266.79442 23362.22 Loop time of 5.63152 on 1 procs for 1000 steps with 2000 atoms Performance: 15.342 ns/day, 1.564 hours/ns, 177.572 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5421 | 5.5421 | 5.5421 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018979 | 0.018979 | 0.018979 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.060276 | 0.060276 | 0.060276 | 0.0 | 1.07 Other | | 0.01017 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214139 ave 214139 max 214139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214139 Ave neighs/atom = 107.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92790101958, Press = -0.188129169803592 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 285.60614 -8163.7452 0 -8089.9472 266.79442 23362.22 135000 292.98391 -8162.4408 0 -8086.7364 -160.87753 23368.853 Loop time of 6.09358 on 1 procs for 1000 steps with 2000 atoms Performance: 14.179 ns/day, 1.693 hours/ns, 164.107 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9529 | 5.9529 | 5.9529 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01936 | 0.01936 | 0.01936 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11141 | 0.11141 | 0.11141 | 0.0 | 1.83 Other | | 0.009881 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214234 ave 214234 max 214234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214234 Ave neighs/atom = 107.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938604103093, Press = -0.438248562226702 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 292.98391 -8162.4408 0 -8086.7364 -160.87753 23368.853 136000 290.05747 -8165.3756 0 -8090.4274 468.84762 23355.189 Loop time of 5.43948 on 1 procs for 1000 steps with 2000 atoms Performance: 15.884 ns/day, 1.511 hours/ns, 183.841 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.344 | 5.344 | 5.344 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020098 | 0.020098 | 0.020098 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.064907 | 0.064907 | 0.064907 | 0.0 | 1.19 Other | | 0.01043 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214129 ave 214129 max 214129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214129 Ave neighs/atom = 107.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943944589586, Press = -0.342107036926343 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 290.05747 -8165.3756 0 -8090.4274 468.84762 23355.189 137000 301.20097 -8166.5565 0 -8088.7289 1884.1922 23339.638 Loop time of 5.4248 on 1 procs for 1000 steps with 2000 atoms Performance: 15.927 ns/day, 1.507 hours/ns, 184.339 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3192 | 5.3192 | 5.3192 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019345 | 0.019345 | 0.019345 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.077074 | 0.077074 | 0.077074 | 0.0 | 1.42 Other | | 0.009202 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214260 ave 214260 max 214260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214260 Ave neighs/atom = 107.13 Neighbor list builds = 0 Dangerous builds = 0 23365.0914702419 ALL DONE Total wall time: 0:15:24 0.881152170239137 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 313.02154 -8158.1185 0 -8077.2365 299.50727 23371.619 138000 319.23909 -8157.853 0 -8075.3645 -3571.3877 23434.66 Loop time of 5.91939 on 1 procs for 1000 steps with 2000 atoms Performance: 14.596 ns/day, 1.644 hours/ns, 168.936 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.81 | 5.81 | 5.81 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032798 | 0.032798 | 0.032798 | 0.0 | 0.55 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065973 | 0.065973 | 0.065973 | 0.0 | 1.11 Other | | 0.01056 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213933 ave 213933 max 213933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213933 Ave neighs/atom = 106.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.696168449626, Press = -0.311748484822157 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 319.23909 -8157.853 0 -8075.3645 -3571.3877 23434.66 139000 309.49149 -8162.467 0 -8082.4972 822.31239 23360.023 Loop time of 4.99304 on 1 procs for 1000 steps with 2000 atoms Performance: 17.304 ns/day, 1.387 hours/ns, 200.279 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 | 4.8921 | 4.8921 | 4.8921 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03094 | 0.03094 | 0.03094 | 0.0 | 0.62 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.060114 | 0.060114 | 0.060114 | 0.0 | 1.20 Other | | 0.009879 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213585 ave 213585 max 213585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213585 Ave neighs/atom = 106.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.692907693649, Press = 0.307055634714509 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 309.49149 -8162.467 0 -8082.4972 822.31239 23360.023 140000 316.1249 -8158.451 0 -8076.7672 1501.4048 23354.8 Loop time of 5.45796 on 1 procs for 1000 steps with 2000 atoms Performance: 15.830 ns/day, 1.516 hours/ns, 183.219 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3543 | 5.3543 | 5.3543 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018655 | 0.018655 | 0.018655 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.075283 | 0.075283 | 0.075283 | 0.0 | 1.38 Other | | 0.009669 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214218 ave 214218 max 214218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214218 Ave neighs/atom = 107.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.67973722429, Press = -0.328913284854267 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 316.1249 -8158.451 0 -8076.7672 1501.4048 23354.8 141000 313.08982 -8159.8363 0 -8078.9367 -456.91874 23384.948 Loop time of 5.06163 on 1 procs for 1000 steps with 2000 atoms Performance: 17.070 ns/day, 1.406 hours/ns, 197.565 timesteps/s 85.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.959 | 4.959 | 4.959 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058414 | 0.058414 | 0.058414 | 0.0 | 1.15 Other | | 0.02593 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213986 ave 213986 max 213986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213986 Ave neighs/atom = 106.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.678095566632, Press = -0.420008960841797 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 313.08982 -8159.8363 0 -8078.9367 -456.91874 23384.948 142000 319.90173 -8157.8779 0 -8075.2182 -155.92639 23381.784 Loop time of 4.68892 on 1 procs for 1000 steps with 2000 atoms Performance: 18.426 ns/day, 1.302 hours/ns, 213.269 timesteps/s 93.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6015 | 4.6015 | 4.6015 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.05924 | 0.05924 | 0.05924 | 0.0 | 1.26 Other | | 0.009714 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213817 ave 213817 max 213817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213817 Ave neighs/atom = 106.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683915031772, Press = -0.185625507666324 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 319.90173 -8157.8779 0 -8075.2182 -155.92639 23381.784 143000 316.02296 -8158.621 0 -8076.9635 2002.0688 23347.365 Loop time of 5.46017 on 1 procs for 1000 steps with 2000 atoms Performance: 15.824 ns/day, 1.517 hours/ns, 183.144 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 | 5.363 | 5.363 | 5.363 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.066641 | 0.066641 | 0.066641 | 0.0 | 1.22 Other | | 0.009983 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213672 ave 213672 max 213672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213672 Ave neighs/atom = 106.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.679175103169, Press = -0.579142426544821 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 316.02296 -8158.621 0 -8076.9635 2002.0688 23347.365 144000 309.20332 -8156.301 0 -8076.4056 -4063.6633 23439.268 Loop time of 5.01422 on 1 procs for 1000 steps with 2000 atoms Performance: 17.231 ns/day, 1.393 hours/ns, 199.433 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9178 | 4.9178 | 4.9178 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020374 | 0.020374 | 0.020374 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065905 | 0.065905 | 0.065905 | 0.0 | 1.31 Other | | 0.01014 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214129 ave 214129 max 214129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214129 Ave neighs/atom = 107.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.674363995713, Press = -0.498725967817346 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 309.20332 -8156.301 0 -8076.4056 -4063.6633 23439.268 145000 312.54813 -8159.7282 0 -8078.9686 512.51311 23370.079 Loop time of 4.96034 on 1 procs for 1000 steps with 2000 atoms Performance: 17.418 ns/day, 1.378 hours/ns, 201.599 timesteps/s 96.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8639 | 4.8639 | 4.8639 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 0.41 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.065728 | 0.065728 | 0.065728 | 0.0 | 1.33 Other | | 0.01031 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213451 ave 213451 max 213451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213451 Ave neighs/atom = 106.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670854761479, Press = 0.152245453956901 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 312.54813 -8159.7282 0 -8078.9686 512.51311 23370.079 146000 307.82713 -8158.3141 0 -8078.7743 776.89808 23365.054 Loop time of 5.42291 on 1 procs for 1000 steps with 2000 atoms Performance: 15.932 ns/day, 1.506 hours/ns, 184.403 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3113 | 5.3113 | 5.3113 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02016 | 0.02016 | 0.02016 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.065005 | 0.065005 | 0.065005 | 0.0 | 1.20 Other | | 0.02644 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213966 ave 213966 max 213966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213966 Ave neighs/atom = 106.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670779350749, Press = -0.324386825608532 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 307.82713 -8158.3141 0 -8078.7743 776.89808 23365.054 147000 316.36037 -8160.4208 0 -8078.6761 -558.98892 23379.264 Loop time of 5.84666 on 1 procs for 1000 steps with 2000 atoms Performance: 14.778 ns/day, 1.624 hours/ns, 171.038 timesteps/s 78.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7304 | 5.7304 | 5.7304 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019363 | 0.019363 | 0.019363 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.074285 | 0.074285 | 0.074285 | 0.0 | 1.27 Other | | 0.02256 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213993 ave 213993 max 213993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213993 Ave neighs/atom = 106.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.653654329804, Press = -0.813047606008637 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 316.36037 -8160.4208 0 -8078.6761 -558.98892 23379.264 148000 322.32337 -8162.1914 0 -8078.906 -4856.3623 23446.309 Loop time of 5.0625 on 1 procs for 1000 steps with 2000 atoms Performance: 17.067 ns/day, 1.406 hours/ns, 197.531 timesteps/s 95.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9569 | 4.9569 | 4.9569 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020442 | 0.020442 | 0.020442 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.074345 | 0.074345 | 0.074345 | 0.0 | 1.47 Other | | 0.01078 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213842 ave 213842 max 213842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213842 Ave neighs/atom = 106.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.647342562078, Press = 0.307770330142377 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 322.32337 -8162.1914 0 -8078.906 -4856.3623 23446.309 149000 298.63035 -8158.6621 0 -8081.4987 1882.4743 23341.962 Loop time of 5.18952 on 1 procs for 1000 steps with 2000 atoms Performance: 16.649 ns/day, 1.442 hours/ns, 192.696 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0855 | 5.0855 | 5.0855 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022087 | 0.022087 | 0.022087 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.071024 | 0.071024 | 0.071024 | 0.0 | 1.37 Other | | 0.01087 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213677 ave 213677 max 213677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213677 Ave neighs/atom = 106.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.624814630851, Press = 0.214793479260697 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 298.63035 -8158.6621 0 -8081.4987 1882.4743 23341.962 150000 314.552 -8158.6374 0 -8077.36 605.19334 23366.495 Loop time of 5.63891 on 1 procs for 1000 steps with 2000 atoms Performance: 15.322 ns/day, 1.566 hours/ns, 177.339 timesteps/s 90.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5362 | 5.5362 | 5.5362 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021604 | 0.021604 | 0.021604 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.070172 | 0.070172 | 0.070172 | 0.0 | 1.24 Other | | 0.0109 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213841 ave 213841 max 213841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213841 Ave neighs/atom = 106.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.618940756698, Press = -0.474490275319004 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 314.552 -8158.6374 0 -8077.36 605.19334 23366.495 151000 310.89621 -8159.2582 0 -8078.9255 -2199.4698 23405.357 Loop time of 5.7581 on 1 procs for 1000 steps with 2000 atoms Performance: 15.005 ns/day, 1.599 hours/ns, 173.668 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6582 | 5.6582 | 5.6582 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021078 | 0.021078 | 0.021078 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.068155 | 0.068155 | 0.068155 | 0.0 | 1.18 Other | | 0.01061 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213893 ave 213893 max 213893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213893 Ave neighs/atom = 106.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.622489201356, Press = -0.276146466242361 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 310.89621 -8159.2582 0 -8078.9255 -2199.4698 23405.357 152000 318.03012 -8157.286 0 -8075.1099 -441.69701 23382.828 Loop time of 4.69914 on 1 procs for 1000 steps with 2000 atoms Performance: 18.386 ns/day, 1.305 hours/ns, 212.805 timesteps/s 92.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6125 | 4.6125 | 4.6125 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018314 | 0.018314 | 0.018314 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058655 | 0.058655 | 0.058655 | 0.0 | 1.25 Other | | 0.009624 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213689 ave 213689 max 213689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213689 Ave neighs/atom = 106.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.628375741328, Press = 0.26411439381195 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 318.03012 -8157.286 0 -8075.1099 -441.69701 23382.828 153000 320.25862 -8159.7194 0 -8076.9675 2787.7066 23335.536 Loop time of 6.05202 on 1 procs for 1000 steps with 2000 atoms Performance: 14.276 ns/day, 1.681 hours/ns, 165.234 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9559 | 5.9559 | 5.9559 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020414 | 0.020414 | 0.020414 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.065463 | 0.065463 | 0.065463 | 0.0 | 1.08 Other | | 0.01019 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213744 ave 213744 max 213744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213744 Ave neighs/atom = 106.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.62585408269, Press = 0.0360303639729018 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 320.25862 -8159.7194 0 -8076.9675 2787.7066 23335.536 154000 305.49162 -8160.0281 0 -8081.0918 -189.59176 23375.417 Loop time of 4.88821 on 1 procs for 1000 steps with 2000 atoms Performance: 17.675 ns/day, 1.358 hours/ns, 204.574 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7928 | 4.7928 | 4.7928 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020168 | 0.020168 | 0.020168 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.06517 | 0.06517 | 0.06517 | 0.0 | 1.33 Other | | 0.01011 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213984 ave 213984 max 213984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213984 Ave neighs/atom = 106.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.62294135656, Press = -0.850969805614291 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 305.49162 -8160.0281 0 -8081.0918 -189.59176 23375.417 155000 310.76884 -8157.2325 0 -8076.9327 -2752.0473 23418.467 Loop time of 4.8665 on 1 procs for 1000 steps with 2000 atoms Performance: 17.754 ns/day, 1.352 hours/ns, 205.486 timesteps/s 93.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7761 | 4.7761 | 4.7761 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019122 | 0.019122 | 0.019122 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06152 | 0.06152 | 0.06152 | 0.0 | 1.26 Other | | 0.009758 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213839 ave 213839 max 213839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213839 Ave neighs/atom = 106.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.608424221063, Press = 0.0402772854600693 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 310.76884 -8157.2325 0 -8076.9327 -2752.0473 23418.467 156000 303.81497 -8159.165 0 -8080.662 955.29808 23356.878 Loop time of 5.0424 on 1 procs for 1000 steps with 2000 atoms Performance: 17.135 ns/day, 1.401 hours/ns, 198.318 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 | 4.9445 | 4.9445 | 4.9445 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029609 | 0.029609 | 0.029609 | 0.0 | 0.59 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.058524 | 0.058524 | 0.058524 | 0.0 | 1.16 Other | | 0.00972 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213594 ave 213594 max 213594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213594 Ave neighs/atom = 106.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.601380420647, Press = 0.0984781210316134 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 303.81497 -8159.165 0 -8080.662 955.29808 23356.878 157000 322.12434 -8159.8308 0 -8076.5967 -73.950964 23377.561 Loop time of 4.51312 on 1 procs for 1000 steps with 2000 atoms Performance: 19.144 ns/day, 1.254 hours/ns, 221.576 timesteps/s 95.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4183 | 4.4183 | 4.4183 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026813 | 0.026813 | 0.026813 | 0.0 | 0.59 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.058067 | 0.058067 | 0.058067 | 0.0 | 1.29 Other | | 0.009884 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213882 ave 213882 max 213882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213882 Ave neighs/atom = 106.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.602992174989, Press = -0.376372988385717 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 322.12434 -8159.8308 0 -8076.5967 -73.950964 23377.561 158000 313.54 -8159.1894 0 -8078.1735 164.25754 23377.022 Loop time of 4.84539 on 1 procs for 1000 steps with 2000 atoms Performance: 17.831 ns/day, 1.346 hours/ns, 206.382 timesteps/s 90.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7576 | 4.7576 | 4.7576 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018339 | 0.018339 | 0.018339 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059654 | 0.059654 | 0.059654 | 0.0 | 1.23 Other | | 0.009817 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213869 ave 213869 max 213869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213869 Ave neighs/atom = 106.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.621947686213, Press = -0.124360254581663 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 313.54 -8159.1894 0 -8078.1735 164.25754 23377.022 159000 323.19392 -8157.1619 0 -8073.6515 -550.07503 23385.705 Loop time of 5.0678 on 1 procs for 1000 steps with 2000 atoms Performance: 17.049 ns/day, 1.408 hours/ns, 197.324 timesteps/s 89.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9772 | 4.9772 | 4.9772 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019105 | 0.019105 | 0.019105 | 0.0 | 0.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.061394 | 0.061394 | 0.061394 | 0.0 | 1.21 Other | | 0.01009 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214008 ave 214008 max 214008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214008 Ave neighs/atom = 107.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.634151658996, Press = 0.127191682774692 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 323.19392 -8157.1619 0 -8073.6515 -550.07503 23385.705 160000 307.17035 -8158.8881 0 -8079.5181 3135.2324 23331.337 Loop time of 5.06055 on 1 procs for 1000 steps with 2000 atoms Performance: 17.073 ns/day, 1.406 hours/ns, 197.607 timesteps/s 95.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.963 | 4.963 | 4.963 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06654 | 0.06654 | 0.06654 | 0.0 | 1.31 Other | | 0.01031 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213581 ave 213581 max 213581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213581 Ave neighs/atom = 106.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.650471349568, Press = -0.0667654431605042 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 307.17035 -8158.8881 0 -8079.5181 3135.2324 23331.337 161000 311.1469 -8161.1426 0 -8080.745 -319.28115 23376.99 Loop time of 5.17289 on 1 procs for 1000 steps with 2000 atoms Performance: 16.702 ns/day, 1.437 hours/ns, 193.316 timesteps/s 93.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0631 | 5.0631 | 5.0631 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020457 | 0.020457 | 0.020457 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.078927 | 0.078927 | 0.078927 | 0.0 | 1.53 Other | | 0.01036 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214080 ave 214080 max 214080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214080 Ave neighs/atom = 107.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.661247363197, Press = -0.735263745377416 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 311.1469 -8161.1426 0 -8080.745 -319.28115 23376.99 162000 310.29152 -8159.8692 0 -8079.6927 -1588.5305 23397.502 Loop time of 4.87028 on 1 procs for 1000 steps with 2000 atoms Performance: 17.740 ns/day, 1.353 hours/ns, 205.327 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7546 | 4.7546 | 4.7546 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018294 | 0.018294 | 0.018294 | 0.0 | 0.38 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.087226 | 0.087226 | 0.087226 | 0.0 | 1.79 Other | | 0.01017 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213757 ave 213757 max 213757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213757 Ave neighs/atom = 106.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.647425069177, Press = -0.0654519712385568 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 310.29152 -8159.8692 0 -8079.6927 -1588.5305 23397.502 163000 309.77844 -8157.6974 0 -8077.6534 1346.6647 23356.808 Loop time of 5.4921 on 1 procs for 1000 steps with 2000 atoms Performance: 15.732 ns/day, 1.526 hours/ns, 182.080 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4026 | 5.4026 | 5.4026 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018777 | 0.018777 | 0.018777 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060573 | 0.060573 | 0.060573 | 0.0 | 1.10 Other | | 0.01012 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213852 ave 213852 max 213852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213852 Ave neighs/atom = 106.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.652814563065, Press = 0.0327399584844681 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 309.77844 -8157.6974 0 -8077.6534 1346.6647 23356.808 164000 321.22476 -8161.2689 0 -8078.2673 1944.4094 23344.733 Loop time of 4.6159 on 1 procs for 1000 steps with 2000 atoms Performance: 18.718 ns/day, 1.282 hours/ns, 216.642 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5264 | 4.5264 | 4.5264 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01876 | 0.01876 | 0.01876 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060838 | 0.060838 | 0.060838 | 0.0 | 1.32 Other | | 0.009842 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213641 ave 213641 max 213641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213641 Ave neighs/atom = 106.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.652229693277, Press = -0.695649167266948 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 321.22476 -8161.2689 0 -8078.2673 1944.4094 23344.733 165000 314.28121 -8162.349 0 -8081.1416 -4077.0939 23436.012 Loop time of 4.94258 on 1 procs for 1000 steps with 2000 atoms Performance: 17.481 ns/day, 1.373 hours/ns, 202.324 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8476 | 4.8476 | 4.8476 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024681 | 0.024681 | 0.024681 | 0.0 | 0.50 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.060793 | 0.060793 | 0.060793 | 0.0 | 1.23 Other | | 0.009509 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214136 ave 214136 max 214136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214136 Ave neighs/atom = 107.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.647770284992, Press = -0.295438143591994 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 314.28121 -8162.349 0 -8081.1416 -4077.0939 23436.012 166000 311.91869 -8157.3731 0 -8076.7761 1184.4945 23361.234 Loop time of 4.98972 on 1 procs for 1000 steps with 2000 atoms Performance: 17.316 ns/day, 1.386 hours/ns, 200.412 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8913 | 4.8913 | 4.8913 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01821 | 0.01821 | 0.01821 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.070548 | 0.070548 | 0.070548 | 0.0 | 1.41 Other | | 0.00965 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213773 ave 213773 max 213773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213773 Ave neighs/atom = 106.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.633076476429, Press = 0.267317963459219 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 311.91869 -8157.3731 0 -8076.7761 1184.4945 23361.234 167000 309.81678 -8160.3202 0 -8080.2664 2331.1379 23345.371 Loop time of 5.67909 on 1 procs for 1000 steps with 2000 atoms Performance: 15.214 ns/day, 1.578 hours/ns, 176.085 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5864 | 5.5864 | 5.5864 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019478 | 0.019478 | 0.019478 | 0.0 | 0.34 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.062947 | 0.062947 | 0.062947 | 0.0 | 1.11 Other | | 0.01029 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213733 ave 213733 max 213733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213733 Ave neighs/atom = 106.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.634973806499, Press = -0.402658182796781 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 309.81678 -8160.3202 0 -8080.2664 2331.1379 23345.371 168000 314.59829 -8157.791 0 -8076.5016 -2916.3673 23420.982 Loop time of 4.90584 on 1 procs for 1000 steps with 2000 atoms Performance: 17.612 ns/day, 1.363 hours/ns, 203.839 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8078 | 4.8078 | 4.8078 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.063247 | 0.063247 | 0.063247 | 0.0 | 1.29 Other | | 0.01055 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213996 ave 213996 max 213996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213996 Ave neighs/atom = 106.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.627153146089, Press = -0.332888649735601 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 314.59829 -8157.791 0 -8076.5016 -2916.3673 23420.982 169000 312.64344 -8158.9167 0 -8078.1325 -558.31441 23382.524 Loop time of 5.02693 on 1 procs for 1000 steps with 2000 atoms Performance: 17.187 ns/day, 1.396 hours/ns, 198.929 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9186 | 4.9186 | 4.9186 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020245 | 0.020245 | 0.020245 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.077361 | 0.077361 | 0.077361 | 0.0 | 1.54 Other | | 0.01076 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213596 ave 213596 max 213596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213596 Ave neighs/atom = 106.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.6467857774, Press = 0.111347705532847 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 312.64344 -8158.9167 0 -8078.1325 -558.31441 23382.524 170000 321.17865 -8159.0258 0 -8076.0361 631.9903 23368.574 Loop time of 4.87831 on 1 procs for 1000 steps with 2000 atoms Performance: 17.711 ns/day, 1.355 hours/ns, 204.989 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.784 | 4.784 | 4.784 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.063601 | 0.063601 | 0.063601 | 0.0 | 1.30 Other | | 0.01084 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213845 ave 213845 max 213845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213845 Ave neighs/atom = 106.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.654636443957, Press = -0.0638504860918114 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 321.17865 -8159.0258 0 -8076.0361 631.9903 23368.574 171000 299.94646 -8156.5838 0 -8079.0803 -155.70176 23382.103 Loop time of 5.66572 on 1 procs for 1000 steps with 2000 atoms Performance: 15.250 ns/day, 1.574 hours/ns, 176.500 timesteps/s 84.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5423 | 5.5423 | 5.5423 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035779 | 0.035779 | 0.035779 | 0.0 | 0.63 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.077342 | 0.077342 | 0.077342 | 0.0 | 1.37 Other | | 0.01025 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213953 ave 213953 max 213953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213953 Ave neighs/atom = 106.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.674649878662, Press = -0.285075122831517 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 299.94646 -8156.5838 0 -8079.0803 -155.70176 23382.103 172000 323.89583 -8160.0648 0 -8076.373 -1421.6917 23397.538 Loop time of 5.1009 on 1 procs for 1000 steps with 2000 atoms Performance: 16.938 ns/day, 1.417 hours/ns, 196.044 timesteps/s 94.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0017 | 5.0017 | 5.0017 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020286 | 0.020286 | 0.020286 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.068324 | 0.068324 | 0.068324 | 0.0 | 1.34 Other | | 0.01053 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213693 ave 213693 max 213693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213693 Ave neighs/atom = 106.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683339708036, Press = -0.128103529223798 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 323.89583 -8160.0648 0 -8076.373 -1421.6917 23397.538 173000 308.87031 -8162.431 0 -8082.6217 209.31162 23363.662 Loop time of 4.90551 on 1 procs for 1000 steps with 2000 atoms Performance: 17.613 ns/day, 1.363 hours/ns, 203.852 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8089 | 4.8089 | 4.8089 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020313 | 0.020313 | 0.020313 | 0.0 | 0.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.065828 | 0.065828 | 0.065828 | 0.0 | 1.34 Other | | 0.01048 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213892 ave 213892 max 213892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213892 Ave neighs/atom = 106.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.67622973287, Press = -0.12901902679905 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 308.87031 -8162.431 0 -8082.6217 209.31162 23363.662 174000 312.31618 -8158.4918 0 -8077.7921 124.62796 23373.152 Loop time of 5.03869 on 1 procs for 1000 steps with 2000 atoms Performance: 17.147 ns/day, 1.400 hours/ns, 198.464 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9274 | 4.9274 | 4.9274 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020033 | 0.020033 | 0.020033 | 0.0 | 0.40 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.081306 | 0.081306 | 0.081306 | 0.0 | 1.61 Other | | 0.009888 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213948 ave 213948 max 213948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213948 Ave neighs/atom = 106.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670422638594, Press = -0.331169862670734 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 312.31618 -8158.4918 0 -8077.7921 124.62796 23373.152 175000 319.85428 -8157.7379 0 -8075.0904 -4512.9675 23446.135 Loop time of 5.31704 on 1 procs for 1000 steps with 2000 atoms Performance: 16.250 ns/day, 1.477 hours/ns, 188.075 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2083 | 5.2083 | 5.2083 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020262 | 0.020262 | 0.020262 | 0.0 | 0.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.077521 | 0.077521 | 0.077521 | 0.0 | 1.46 Other | | 0.01097 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213884 ave 213884 max 213884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213884 Ave neighs/atom = 106.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.666345297345, Press = -0.232564717677316 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 319.85428 -8157.7379 0 -8075.0904 -4512.9675 23446.135 176000 311.13641 -8160.8402 0 -8080.4454 1484.4926 23352.615 Loop time of 5.39222 on 1 procs for 1000 steps with 2000 atoms Performance: 16.023 ns/day, 1.498 hours/ns, 185.452 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2752 | 5.2752 | 5.2752 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043448 | 0.043448 | 0.043448 | 0.0 | 0.81 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.062749 | 0.062749 | 0.062749 | 0.0 | 1.16 Other | | 0.0108 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213613 ave 213613 max 213613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213613 Ave neighs/atom = 106.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670293939424, Press = 0.407801913782421 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 311.13641 -8160.8402 0 -8080.4454 1484.4926 23352.615 177000 322.49054 -8158.2197 0 -8074.891 1747.3909 23361.452 Loop time of 6.058 on 1 procs for 1000 steps with 2000 atoms Performance: 14.262 ns/day, 1.683 hours/ns, 165.071 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9341 | 5.9341 | 5.9341 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02089 | 0.02089 | 0.02089 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092104 | 0.092104 | 0.092104 | 0.0 | 1.52 Other | | 0.01093 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213972 ave 213972 max 213972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213972 Ave neighs/atom = 106.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.680427860486, Press = -0.367775941648747 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 322.49054 -8158.2197 0 -8074.891 1747.3909 23361.452 178000 312.15797 -8159.3899 0 -8078.731 -1673.4026 23398.212 Loop time of 5.88387 on 1 procs for 1000 steps with 2000 atoms Performance: 14.684 ns/day, 1.634 hours/ns, 169.956 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7803 | 5.7803 | 5.7803 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022144 | 0.022144 | 0.022144 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.070925 | 0.070925 | 0.070925 | 0.0 | 1.21 Other | | 0.01048 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214043 ave 214043 max 214043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214043 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.688888574639, Press = -0.238688950791125 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 312.15797 -8159.3899 0 -8078.731 -1673.4026 23398.212 179000 314.35394 -8157.5485 0 -8076.3222 -778.6219 23387.976 Loop time of 5.30119 on 1 procs for 1000 steps with 2000 atoms Performance: 16.298 ns/day, 1.473 hours/ns, 188.637 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2134 | 5.2134 | 5.2134 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018565 | 0.018565 | 0.018565 | 0.0 | 0.35 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059609 | 0.059609 | 0.059609 | 0.0 | 1.12 Other | | 0.009644 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213825 ave 213825 max 213825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213825 Ave neighs/atom = 106.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.70730638588, Press = 0.141410277561876 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 314.35394 -8157.5485 0 -8076.3222 -778.6219 23387.976 180000 308.52583 -8159.8698 0 -8080.1495 4059.2029 23312.538 Loop time of 5.27004 on 1 procs for 1000 steps with 2000 atoms Performance: 16.395 ns/day, 1.464 hours/ns, 189.752 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1438 | 5.1438 | 5.1438 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020358 | 0.020358 | 0.020358 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.095618 | 0.095618 | 0.095618 | 0.0 | 1.81 Other | | 0.01028 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213851 ave 213851 max 213851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213851 Ave neighs/atom = 106.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708245609469, Press = 0.0522029734134188 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 308.52583 -8159.8698 0 -8080.1495 4059.2029 23312.538 181000 313.26693 -8158.5799 0 -8077.6345 -733.27243 23383.437 Loop time of 4.96572 on 1 procs for 1000 steps with 2000 atoms Performance: 17.399 ns/day, 1.379 hours/ns, 201.381 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 | 4.8625 | 4.8625 | 4.8625 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030649 | 0.030649 | 0.030649 | 0.0 | 0.62 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.062845 | 0.062845 | 0.062845 | 0.0 | 1.27 Other | | 0.009691 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214205 ave 214205 max 214205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214205 Ave neighs/atom = 107.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708584510015, Press = -0.682349039041705 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 313.26693 -8158.5799 0 -8077.6345 -733.27243 23383.437 182000 316.004 -8157.9818 0 -8076.3292 -1977.6096 23407.761 Loop time of 5.13777 on 1 procs for 1000 steps with 2000 atoms Performance: 16.817 ns/day, 1.427 hours/ns, 194.637 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0401 | 5.0401 | 5.0401 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020996 | 0.020996 | 0.020996 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066242 | 0.066242 | 0.066242 | 0.0 | 1.29 Other | | 0.01043 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213909 ave 213909 max 213909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213909 Ave neighs/atom = 106.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.728247880395, Press = -0.0478161458398324 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 316.004 -8157.9818 0 -8076.3292 -1977.6096 23407.761 183000 312.27804 -8158.6099 0 -8077.92 1013.133 23365.526 Loop time of 4.93445 on 1 procs for 1000 steps with 2000 atoms Performance: 17.510 ns/day, 1.371 hours/ns, 202.657 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8376 | 4.8376 | 4.8376 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020481 | 0.020481 | 0.020481 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065862 | 0.065862 | 0.065862 | 0.0 | 1.33 Other | | 0.01054 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213925 ave 213925 max 213925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213925 Ave neighs/atom = 106.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.732534278772, Press = 0.142698978438593 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 312.27804 -8158.6099 0 -8077.92 1013.133 23365.526 184000 301.64269 -8159.8594 0 -8081.9176 2334.3063 23342.524 Loop time of 5.00629 on 1 procs for 1000 steps with 2000 atoms Performance: 17.258 ns/day, 1.391 hours/ns, 199.749 timesteps/s 95.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9108 | 4.9108 | 4.9108 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020115 | 0.020115 | 0.020115 | 0.0 | 0.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.065054 | 0.065054 | 0.065054 | 0.0 | 1.30 Other | | 0.01027 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213797 ave 213797 max 213797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213797 Ave neighs/atom = 106.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.734625587731, Press = -0.437642166927315 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 301.64269 -8159.8594 0 -8081.9176 2334.3063 23342.524 185000 317.42444 -8160.2653 0 -8078.2456 -1309.5716 23395.587 Loop time of 4.78394 on 1 procs for 1000 steps with 2000 atoms Performance: 18.060 ns/day, 1.329 hours/ns, 209.033 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6892 | 4.6892 | 4.6892 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.064557 | 0.064557 | 0.064557 | 0.0 | 1.35 Other | | 0.01035 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214189 ave 214189 max 214189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214189 Ave neighs/atom = 107.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.719629285771, Press = -0.341878278770659 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 317.42444 -8160.2653 0 -8078.2456 -1309.5716 23395.587 186000 315.50859 -8161.0807 0 -8079.5561 -159.77987 23375.645 Loop time of 5.11393 on 1 procs for 1000 steps with 2000 atoms Performance: 16.895 ns/day, 1.421 hours/ns, 195.545 timesteps/s 94.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0167 | 5.0167 | 5.0167 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020251 | 0.020251 | 0.020251 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066319 | 0.066319 | 0.066319 | 0.0 | 1.30 Other | | 0.01059 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213863 ave 213863 max 213863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213863 Ave neighs/atom = 106.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.721750776351, Press = 0.30030440417954 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 315.50859 -8161.0807 0 -8079.5561 -159.77987 23375.645 187000 311.6279 -8158.492 0 -8077.9701 1290.2464 23359.766 Loop time of 5.08756 on 1 procs for 1000 steps with 2000 atoms Performance: 16.983 ns/day, 1.413 hours/ns, 196.558 timesteps/s 91.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9778 | 4.9778 | 4.9778 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019585 | 0.019585 | 0.019585 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.079868 | 0.079868 | 0.079868 | 0.0 | 1.57 Other | | 0.01034 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214013 ave 214013 max 214013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214013 Ave neighs/atom = 107.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.712877914661, Press = -0.290211117592208 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 311.6279 -8158.492 0 -8077.9701 1290.2464 23359.766 188000 311.12542 -8158.8112 0 -8078.4192 -545.20004 23389.055 Loop time of 6.37782 on 1 procs for 1000 steps with 2000 atoms Performance: 13.547 ns/day, 1.772 hours/ns, 156.793 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2753 | 6.2753 | 6.2753 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021356 | 0.021356 | 0.021356 | 0.0 | 0.33 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.070521 | 0.070521 | 0.070521 | 0.0 | 1.11 Other | | 0.01064 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213993 ave 213993 max 213993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213993 Ave neighs/atom = 106.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.73053077767, Press = -0.164447836087695 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 311.12542 -8158.8112 0 -8078.4192 -545.20004 23389.055 189000 313.77876 -8159.2512 0 -8078.1736 121.71025 23379.588 Loop time of 5.51983 on 1 procs for 1000 steps with 2000 atoms Performance: 15.653 ns/day, 1.533 hours/ns, 181.165 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3852 | 5.3852 | 5.3852 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034829 | 0.034829 | 0.034829 | 0.0 | 0.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.089668 | 0.089668 | 0.089668 | 0.0 | 1.62 Other | | 0.01011 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213838 ave 213838 max 213838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213838 Ave neighs/atom = 106.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.741147135305, Press = 0.12160702519748 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 313.77876 -8159.2512 0 -8078.1736 121.71025 23379.588 190000 302.15778 -8159.7116 0 -8081.6368 1403.309 23352.381 Loop time of 5.85918 on 1 procs for 1000 steps with 2000 atoms Performance: 14.746 ns/day, 1.628 hours/ns, 170.672 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7435 | 5.7435 | 5.7435 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 0.36 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.083649 | 0.083649 | 0.083649 | 0.0 | 1.43 Other | | 0.01084 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213995 ave 213995 max 213995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213995 Ave neighs/atom = 106.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.750167458757, Press = -0.310739768874566 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 302.15778 -8159.7116 0 -8081.6368 1403.309 23352.381 191000 315.40049 -8159.4089 0 -8077.9122 -4600.3237 23446.143 Loop time of 5.07043 on 1 procs for 1000 steps with 2000 atoms Performance: 17.040 ns/day, 1.408 hours/ns, 197.222 timesteps/s 93.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9742 | 4.9742 | 4.9742 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065714 | 0.065714 | 0.065714 | 0.0 | 1.30 Other | | 0.01044 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214033 ave 214033 max 214033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214033 Ave neighs/atom = 107.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744467278437, Press = -0.364784709668361 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 315.40049 -8159.4089 0 -8077.9122 -4600.3237 23446.143 192000 309.28849 -8159.7518 0 -8079.8345 152.07015 23373.732 Loop time of 5.12076 on 1 procs for 1000 steps with 2000 atoms Performance: 16.872 ns/day, 1.422 hours/ns, 195.284 timesteps/s 92.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0255 | 5.0255 | 5.0255 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 0.39 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.064884 | 0.064884 | 0.064884 | 0.0 | 1.27 Other | | 0.01027 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213657 ave 213657 max 213657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213657 Ave neighs/atom = 106.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.743911523933, Press = 0.412014740479411 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 309.28849 -8159.7518 0 -8079.8345 152.07015 23373.732 193000 311.40616 -8156.8479 0 -8076.3834 1537.9958 23362.867 Loop time of 4.41084 on 1 procs for 1000 steps with 2000 atoms Performance: 19.588 ns/day, 1.225 hours/ns, 226.714 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3114 | 4.3114 | 4.3114 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030931 | 0.030931 | 0.030931 | 0.0 | 0.70 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.058491 | 0.058491 | 0.058491 | 0.0 | 1.33 Other | | 0.009975 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213869 ave 213869 max 213869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213869 Ave neighs/atom = 106.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.744092271178, Press = -0.162305558942783 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 311.40616 -8156.8479 0 -8076.3834 1537.9958 23362.867 194000 314.63837 -8158.3988 0 -8077.0991 -1703.4229 23407.738 Loop time of 4.37015 on 1 procs for 1000 steps with 2000 atoms Performance: 19.770 ns/day, 1.214 hours/ns, 228.825 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2838 | 4.2838 | 4.2838 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018308 | 0.018308 | 0.018308 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.058181 | 0.058181 | 0.058181 | 0.0 | 1.33 Other | | 0.009844 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213923 ave 213923 max 213923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213923 Ave neighs/atom = 106.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.742390143084, Press = -0.128997403745486 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194000 314.63837 -8158.3988 0 -8077.0991 -1703.4229 23407.738 195000 305.01284 -8159.0545 0 -8080.2419 635.06356 23365.069 Loop time of 5.12896 on 1 procs for 1000 steps with 2000 atoms Performance: 16.846 ns/day, 1.425 hours/ns, 194.971 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0355 | 5.0355 | 5.0355 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019776 | 0.019776 | 0.019776 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.063624 | 0.063624 | 0.063624 | 0.0 | 1.24 Other | | 0.01008 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213857 ave 213857 max 213857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213857 Ave neighs/atom = 106.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.746094030691, Press = 0.0330293670955056 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195000 305.01284 -8159.0545 0 -8080.2419 635.06356 23365.069 196000 331.8542 -8158.6323 0 -8072.8842 289.84722 23379.069 Loop time of 4.87437 on 1 procs for 1000 steps with 2000 atoms Performance: 17.725 ns/day, 1.354 hours/ns, 205.155 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.779 | 4.779 | 4.779 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06484 | 0.06484 | 0.06484 | 0.0 | 1.33 Other | | 0.01038 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213952 ave 213952 max 213952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213952 Ave neighs/atom = 106.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.758751749201, Press = -0.305584069006513 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196000 331.8542 -8158.6323 0 -8072.8842 289.84722 23379.069 197000 305.28482 -8159.1784 0 -8080.2955 -1058.0138 23395.294 Loop time of 5.04219 on 1 procs for 1000 steps with 2000 atoms Performance: 17.135 ns/day, 1.401 hours/ns, 198.327 timesteps/s 91.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9372 | 4.9372 | 4.9372 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019508 | 0.019508 | 0.019508 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.075406 | 0.075406 | 0.075406 | 0.0 | 1.50 Other | | 0.01003 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213924 ave 213924 max 213924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213924 Ave neighs/atom = 106.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.766234905367, Press = -0.133220383942744 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197000 305.28482 -8159.1784 0 -8080.2955 -1058.0138 23395.294 198000 315.91671 -8158.4807 0 -8076.8507 953.46176 23365.395 Loop time of 4.90289 on 1 procs for 1000 steps with 2000 atoms Performance: 17.622 ns/day, 1.362 hours/ns, 203.961 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8161 | 4.8161 | 4.8161 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018382 | 0.018382 | 0.018382 | 0.0 | 0.37 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.058698 | 0.058698 | 0.058698 | 0.0 | 1.20 Other | | 0.009651 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213809 ave 213809 max 213809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213809 Ave neighs/atom = 106.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.770381013672, Press = 0.0854663884536858 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198000 315.91671 -8158.4807 0 -8076.8507 953.46176 23365.395 199000 310.44735 -8159.0144 0 -8078.7976 -243.80565 23383.465 Loop time of 5.08652 on 1 procs for 1000 steps with 2000 atoms Performance: 16.986 ns/day, 1.413 hours/ns, 196.598 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9678 | 4.9678 | 4.9678 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03418 | 0.03418 | 0.03418 | 0.0 | 0.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.07487 | 0.07487 | 0.07487 | 0.0 | 1.47 Other | | 0.009636 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213941 ave 213941 max 213941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213941 Ave neighs/atom = 106.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.775719052755, Press = -0.400037536366584 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199000 310.44735 -8159.0144 0 -8078.7976 -243.80565 23383.465 200000 317.42332 -8158.4867 0 -8076.4673 -1951.6624 23411.308 Loop time of 5.25026 on 1 procs for 1000 steps with 2000 atoms Performance: 16.456 ns/day, 1.458 hours/ns, 190.467 timesteps/s 83.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1516 | 5.1516 | 5.1516 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01834 | 0.01834 | 0.01834 | 0.0 | 0.35 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058362 | 0.058362 | 0.058362 | 0.0 | 1.11 Other | | 0.02197 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213914 ave 213914 max 213914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213914 Ave neighs/atom = 106.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791252368955, Press = 0.439025666309369 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200000 317.42332 -8158.4867 0 -8076.4673 -1951.6624 23411.308 201000 310.05742 -8162.5994 0 -8082.4834 2683.1236 23330.726 Loop time of 5.06527 on 1 procs for 1000 steps with 2000 atoms Performance: 17.057 ns/day, 1.407 hours/ns, 197.423 timesteps/s 95.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9685 | 4.9685 | 4.9685 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065699 | 0.065699 | 0.065699 | 0.0 | 1.30 Other | | 0.01053 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213753 ave 213753 max 213753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213753 Ave neighs/atom = 106.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.781622403907, Press = -0.0974581310121118 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201000 310.05742 -8162.5994 0 -8082.4834 2683.1236 23330.726 202000 309.13536 -8159.2071 0 -8079.3293 -407.54187 23382.12 Loop time of 5.61325 on 1 procs for 1000 steps with 2000 atoms Performance: 15.392 ns/day, 1.559 hours/ns, 178.150 timesteps/s 88.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5131 | 5.5131 | 5.5131 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021192 | 0.021192 | 0.021192 | 0.0 | 0.38 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.068496 | 0.068496 | 0.068496 | 0.0 | 1.22 Other | | 0.01044 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214306 ave 214306 max 214306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214306 Ave neighs/atom = 107.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.779128469004, Press = -0.27815590346407 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202000 309.13536 -8159.2071 0 -8079.3293 -407.54187 23382.12 203000 303.5865 -8155.843 0 -8077.399 -487.90485 23388.393 Loop time of 5.66546 on 1 procs for 1000 steps with 2000 atoms Performance: 15.250 ns/day, 1.574 hours/ns, 176.508 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.55 | 5.55 | 5.55 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.084248 | 0.084248 | 0.084248 | 0.0 | 1.49 Other | | 0.01027 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214015 ave 214015 max 214015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214015 Ave neighs/atom = 107.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778157620278, Press = 0.110524332343984 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203000 303.5865 -8155.843 0 -8077.399 -487.90485 23388.393 204000 312.51855 -8160.0367 0 -8079.2847 1946.1663 23347.613 Loop time of 5.85124 on 1 procs for 1000 steps with 2000 atoms Performance: 14.766 ns/day, 1.625 hours/ns, 170.904 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 | 5.7139 | 5.7139 | 5.7139 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03577 | 0.03577 | 0.03577 | 0.0 | 0.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.09123 | 0.09123 | 0.09123 | 0.0 | 1.56 Other | | 0.01035 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213691 ave 213691 max 213691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213691 Ave neighs/atom = 106.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.784035321197, Press = -0.197389457381441 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204000 312.51855 -8160.0367 0 -8079.2847 1946.1663 23347.613 205000 317.8259 -8159.6889 0 -8077.5656 -2667.9205 23416.135 Loop time of 5.33641 on 1 procs for 1000 steps with 2000 atoms Performance: 16.191 ns/day, 1.482 hours/ns, 187.392 timesteps/s 89.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2242 | 5.2242 | 5.2242 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020037 | 0.020037 | 0.020037 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.081469 | 0.081469 | 0.081469 | 0.0 | 1.53 Other | | 0.01067 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214046 ave 214046 max 214046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214046 Ave neighs/atom = 107.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.789997278122, Press = -0.474968753164406 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205000 317.8259 -8159.6889 0 -8077.5656 -2667.9205 23416.135 206000 311.24894 -8161.6234 0 -8081.1994 -869.60757 23388.536 Loop time of 4.57015 on 1 procs for 1000 steps with 2000 atoms Performance: 18.905 ns/day, 1.269 hours/ns, 218.811 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4683 | 4.4683 | 4.4683 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018491 | 0.018491 | 0.018491 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059458 | 0.059458 | 0.059458 | 0.0 | 1.30 Other | | 0.02391 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213688 ave 213688 max 213688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213688 Ave neighs/atom = 106.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796425223302, Press = 0.389823307801672 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206000 311.24894 -8161.6234 0 -8081.1994 -869.60757 23388.536 207000 320.85287 -8159.2749 0 -8076.3694 756.57196 23364.636 Loop time of 5.451 on 1 procs for 1000 steps with 2000 atoms Performance: 15.850 ns/day, 1.514 hours/ns, 183.453 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 | 5.3464 | 5.3464 | 5.3464 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.075075 | 0.075075 | 0.075075 | 0.0 | 1.38 Other | | 0.01015 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214110 ave 214110 max 214110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214110 Ave neighs/atom = 107.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.800197756323, Press = -0.163137868497493 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207000 320.85287 -8159.2749 0 -8076.3694 756.57196 23364.636 208000 314.26846 -8160.287 0 -8079.0828 -425.7858 23384.27 Loop time of 4.80636 on 1 procs for 1000 steps with 2000 atoms Performance: 17.976 ns/day, 1.335 hours/ns, 208.058 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7205 | 4.7205 | 4.7205 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 0.38 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.057978 | 0.057978 | 0.057978 | 0.0 | 1.21 Other | | 0.009821 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213857 ave 213857 max 213857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213857 Ave neighs/atom = 106.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.80149808812, Press = -0.222427867521653 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208000 314.26846 -8160.287 0 -8079.0828 -425.7858 23384.27 209000 309.06399 -8156.5314 0 -8076.672 -290.71199 23383.65 Loop time of 5.10943 on 1 procs for 1000 steps with 2000 atoms Performance: 16.910 ns/day, 1.419 hours/ns, 195.717 timesteps/s 90.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5 | 5 | 5 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019674 | 0.019674 | 0.019674 | 0.0 | 0.39 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.079242 | 0.079242 | 0.079242 | 0.0 | 1.55 Other | | 0.01045 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213834 ave 213834 max 213834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213834 Ave neighs/atom = 106.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.799856024542, Press = 0.147813475086733 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209000 309.06399 -8156.5314 0 -8076.672 -290.71199 23383.65 210000 318.25338 -8160.9169 0 -8078.6831 1817.1786 23350.869 Loop time of 5.46459 on 1 procs for 1000 steps with 2000 atoms Performance: 15.811 ns/day, 1.518 hours/ns, 182.996 timesteps/s 84.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3713 | 5.3713 | 5.3713 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019606 | 0.019606 | 0.019606 | 0.0 | 0.36 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.062881 | 0.062881 | 0.062881 | 0.0 | 1.15 Other | | 0.0108 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213831 ave 213831 max 213831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213831 Ave neighs/atom = 106.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.79387235746, Press = -0.132411215371811 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210000 318.25338 -8160.9169 0 -8078.6831 1817.1786 23350.869 211000 314.28815 -8158.3918 0 -8077.1825 -2826.8399 23423.372 Loop time of 4.81737 on 1 procs for 1000 steps with 2000 atoms Performance: 17.935 ns/day, 1.338 hours/ns, 207.582 timesteps/s 91.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6682 | 4.6682 | 4.6682 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050754 | 0.050754 | 0.050754 | 0.0 | 1.05 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.07222 | 0.07222 | 0.07222 | 0.0 | 1.50 Other | | 0.02617 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214155 ave 214155 max 214155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214155 Ave neighs/atom = 107.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.807395563036, Press = -0.373657409471354 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211000 314.28815 -8158.3918 0 -8077.1825 -2826.8399 23423.372 212000 310.40428 -8160.8653 0 -8080.6596 -600.19793 23384.33 Loop time of 4.86563 on 1 procs for 1000 steps with 2000 atoms Performance: 17.757 ns/day, 1.352 hours/ns, 205.523 timesteps/s 97.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7709 | 4.7709 | 4.7709 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019922 | 0.019922 | 0.019922 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.064617 | 0.064617 | 0.064617 | 0.0 | 1.33 Other | | 0.01016 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213690 ave 213690 max 213690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213690 Ave neighs/atom = 106.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810877501702, Press = 0.24689048276402 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212000 310.40428 -8160.8653 0 -8080.6596 -600.19793 23384.33 213000 329.16443 -8157.0138 0 -8071.9606 1794.322 23360.288 Loop time of 4.87435 on 1 procs for 1000 steps with 2000 atoms Performance: 17.725 ns/day, 1.354 hours/ns, 205.156 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7778 | 4.7778 | 4.7778 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.066091 | 0.066091 | 0.066091 | 0.0 | 1.36 Other | | 0.01022 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213908 ave 213908 max 213908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213908 Ave neighs/atom = 106.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818453499782, Press = -0.136314306497319 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213000 329.16443 -8157.0138 0 -8071.9606 1794.322 23360.288 214000 299.71287 -8157.5273 0 -8080.0842 -2481.5777 23411.259 Loop time of 5.1861 on 1 procs for 1000 steps with 2000 atoms Performance: 16.660 ns/day, 1.441 hours/ns, 192.823 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 | 5.0908 | 5.0908 | 5.0908 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 0.39 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.064932 | 0.064932 | 0.064932 | 0.0 | 1.25 Other | | 0.01019 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213960 ave 213960 max 213960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213960 Ave neighs/atom = 106.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826087674602, Press = -0.461281353591083 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214000 299.71287 -8157.5273 0 -8080.0842 -2481.5777 23411.259 215000 301.96189 -8160.5743 0 -8082.5501 -1796.1463 23400.272 Loop time of 5.06286 on 1 procs for 1000 steps with 2000 atoms Performance: 17.065 ns/day, 1.406 hours/ns, 197.517 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9523 | 4.9523 | 4.9523 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033262 | 0.033262 | 0.033262 | 0.0 | 0.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.066588 | 0.066588 | 0.066588 | 0.0 | 1.32 Other | | 0.01067 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213533 ave 213533 max 213533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213533 Ave neighs/atom = 106.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818081252975, Press = 0.391396859835462 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215000 301.96189 -8160.5743 0 -8082.5501 -1796.1463 23400.272 216000 318.48994 -8159.5653 0 -8077.2704 1469.847 23356.28 Loop time of 5.41559 on 1 procs for 1000 steps with 2000 atoms Performance: 15.954 ns/day, 1.504 hours/ns, 184.652 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3181 | 5.3181 | 5.3181 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02043 | 0.02043 | 0.02043 | 0.0 | 0.38 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.06655 | 0.06655 | 0.06655 | 0.0 | 1.23 Other | | 0.01053 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213845 ave 213845 max 213845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213845 Ave neighs/atom = 106.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810951356777, Press = -0.000995053155569732 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216000 318.48994 -8159.5653 0 -8077.2704 1469.847 23356.28 217000 315.88339 -8160.0708 0 -8078.4493 -224.23664 23382.343 Loop time of 5.09794 on 1 procs for 1000 steps with 2000 atoms Performance: 16.948 ns/day, 1.416 hours/ns, 196.158 timesteps/s 93.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9762 | 4.9762 | 4.9762 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020169 | 0.020169 | 0.020169 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.080319 | 0.080319 | 0.080319 | 0.0 | 1.58 Other | | 0.02125 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213960 ave 213960 max 213960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213960 Ave neighs/atom = 106.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.811164497953, Press = -0.142320249074325 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217000 315.88339 -8160.0708 0 -8078.4493 -224.23664 23382.343 218000 320.74366 -8158.8711 0 -8075.9938 -51.954914 23385.306 Loop time of 4.98694 on 1 procs for 1000 steps with 2000 atoms Performance: 17.325 ns/day, 1.385 hours/ns, 200.524 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8797 | 4.8797 | 4.8797 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019916 | 0.019916 | 0.019916 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.077461 | 0.077461 | 0.077461 | 0.0 | 1.55 Other | | 0.009856 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213873 ave 213873 max 213873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213873 Ave neighs/atom = 106.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.817315504954, Press = -0.0772935773378381 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218000 320.74366 -8158.8711 0 -8075.9938 -51.954914 23385.306 219000 306.96207 -8158.3077 0 -8078.9915 696.0334 23368.689 Loop time of 5.22947 on 1 procs for 1000 steps with 2000 atoms Performance: 16.522 ns/day, 1.453 hours/ns, 191.224 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1377 | 5.1377 | 5.1377 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019378 | 0.019378 | 0.019378 | 0.0 | 0.37 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.062104 | 0.062104 | 0.062104 | 0.0 | 1.19 Other | | 0.01027 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213898 ave 213898 max 213898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213898 Ave neighs/atom = 106.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.822476208384, Press = -0.0914776768229051 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219000 306.96207 -8158.3077 0 -8078.9915 696.0334 23368.689 220000 320.99539 -8156.8894 0 -8073.9471 -1830.833 23409.064 Loop time of 4.41298 on 1 procs for 1000 steps with 2000 atoms Performance: 19.579 ns/day, 1.226 hours/ns, 226.604 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3274 | 4.3274 | 4.3274 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018028 | 0.018028 | 0.018028 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.057937 | 0.057937 | 0.057937 | 0.0 | 1.31 Other | | 0.009577 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214045 ave 214045 max 214045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214045 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.835396121123, Press = -0.261861618334353 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220000 320.99539 -8156.8894 0 -8073.9471 -1830.833 23409.064 221000 321.2416 -8159.5583 0 -8076.5524 -586.95649 23383.006 Loop time of 5.26159 on 1 procs for 1000 steps with 2000 atoms Performance: 16.421 ns/day, 1.462 hours/ns, 190.057 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.16 | 5.16 | 5.16 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019159 | 0.019159 | 0.019159 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.072431 | 0.072431 | 0.072431 | 0.0 | 1.38 Other | | 0.009987 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213864 ave 213864 max 213864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213864 Ave neighs/atom = 106.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838597242381, Press = 0.193456183271221 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221000 321.2416 -8159.5583 0 -8076.5524 -586.95649 23383.006 222000 310.66364 -8160.5594 0 -8080.2867 2392.4001 23341.842 Loop time of 5.25783 on 1 procs for 1000 steps with 2000 atoms Performance: 16.433 ns/day, 1.461 hours/ns, 190.193 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1512 | 5.1512 | 5.1512 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019692 | 0.019692 | 0.019692 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.07703 | 0.07703 | 0.07703 | 0.0 | 1.47 Other | | 0.009906 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213795 ave 213795 max 213795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213795 Ave neighs/atom = 106.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845595307735, Press = -0.0606934877384258 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222000 310.66364 -8160.5594 0 -8080.2867 2392.4001 23341.842 223000 308.63987 -8157.2198 0 -8077.47 -401.86405 23387.14 Loop time of 5.10705 on 1 procs for 1000 steps with 2000 atoms Performance: 16.918 ns/day, 1.419 hours/ns, 195.808 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 | 5.0112 | 5.0112 | 5.0112 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020142 | 0.020142 | 0.020142 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065131 | 0.065131 | 0.065131 | 0.0 | 1.28 Other | | 0.0106 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214044 ave 214044 max 214044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214044 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837096006599, Press = -0.286626241789383 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223000 308.63987 -8157.2198 0 -8077.47 -401.86405 23387.14 224000 307.26748 -8160.9592 0 -8081.564 -1237.4983 23392.928 Loop time of 4.84686 on 1 procs for 1000 steps with 2000 atoms Performance: 17.826 ns/day, 1.346 hours/ns, 206.319 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7509 | 4.7509 | 4.7509 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02025 | 0.02025 | 0.02025 | 0.0 | 0.42 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.064768 | 0.064768 | 0.064768 | 0.0 | 1.34 Other | | 0.01094 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213847 ave 213847 max 213847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213847 Ave neighs/atom = 106.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830652024704, Press = 0.0796975797374162 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224000 307.26748 -8160.9592 0 -8081.564 -1237.4983 23392.928 225000 312.33742 -8158.2494 0 -8077.5442 3885.0953 23320.218 Loop time of 4.99166 on 1 procs for 1000 steps with 2000 atoms Performance: 17.309 ns/day, 1.387 hours/ns, 200.334 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8919 | 4.8919 | 4.8919 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020931 | 0.020931 | 0.020931 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.067717 | 0.067717 | 0.067717 | 0.0 | 1.36 Other | | 0.01112 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213831 ave 213831 max 213831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213831 Ave neighs/atom = 106.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839453381688, Press = 0.0146379653534718 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 225000 312.33742 -8158.2494 0 -8077.5442 3885.0953 23320.218 226000 319.71049 -8159.4764 0 -8076.8661 -413.54441 23384.233 Loop time of 5.42143 on 1 procs for 1000 steps with 2000 atoms Performance: 15.937 ns/day, 1.506 hours/ns, 184.453 timesteps/s 97.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3159 | 5.3159 | 5.3159 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 0.41 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.07247 | 0.07247 | 0.07247 | 0.0 | 1.34 Other | | 0.01088 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214172 ave 214172 max 214172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214172 Ave neighs/atom = 107.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845115600719, Press = -0.412553717073678 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226000 319.71049 -8159.4764 0 -8076.8661 -413.54441 23384.233 227000 308.97097 -8159.3055 0 -8079.4701 -1786.3999 23402.458 Loop time of 5.14423 on 1 procs for 1000 steps with 2000 atoms Performance: 16.796 ns/day, 1.429 hours/ns, 194.392 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 | 5.0406 | 5.0406 | 5.0406 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 0.42 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.07082 | 0.07082 | 0.07082 | 0.0 | 1.38 Other | | 0.0111 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213842 ave 213842 max 213842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213842 Ave neighs/atom = 106.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856929670414, Press = -0.116134870854962 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227000 308.97097 -8159.3055 0 -8079.4701 -1786.3999 23402.458 228000 318.56986 -8156.3959 0 -8074.0803 1114.2084 23365.148 Loop time of 5.15671 on 1 procs for 1000 steps with 2000 atoms Performance: 16.755 ns/day, 1.432 hours/ns, 193.922 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 | 5.052 | 5.052 | 5.052 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071995 | 0.071995 | 0.071995 | 0.0 | 1.40 Other | | 0.01097 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213757 ave 213757 max 213757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213757 Ave neighs/atom = 106.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86192396979, Press = -0.0279905796871668 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 228000 318.56986 -8156.3959 0 -8074.0803 1114.2084 23365.148 229000 315.28542 -8160.1039 0 -8078.637 145.1017 23371.145 Loop time of 5.14893 on 1 procs for 1000 steps with 2000 atoms Performance: 16.780 ns/day, 1.430 hours/ns, 194.215 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 | 5.0458 | 5.0458 | 5.0458 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 0.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.070562 | 0.070562 | 0.070562 | 0.0 | 1.37 Other | | 0.01105 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213853 ave 213853 max 213853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213853 Ave neighs/atom = 106.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870354571568, Press = -0.194626677884303 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229000 315.28542 -8160.1039 0 -8078.637 145.1017 23371.145 230000 318.76706 -8159.7883 0 -8077.4218 -1430.9868 23399.922 Loop time of 5.12026 on 1 procs for 1000 steps with 2000 atoms Performance: 16.874 ns/day, 1.422 hours/ns, 195.303 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 | 5.0172 | 5.0172 | 5.0172 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.070559 | 0.070559 | 0.070559 | 0.0 | 1.38 Other | | 0.01091 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214045 ave 214045 max 214045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214045 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873457059186, Press = -0.0261023358120512 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 230000 318.76706 -8159.7883 0 -8077.4218 -1430.9868 23399.922 231000 318.28623 -8155.5792 0 -8073.3369 1881.4895 23355.931 Loop time of 5.21268 on 1 procs for 1000 steps with 2000 atoms Performance: 16.575 ns/day, 1.448 hours/ns, 191.840 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 | 5.1079 | 5.1079 | 5.1079 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02199 | 0.02199 | 0.02199 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.071701 | 0.071701 | 0.071701 | 0.0 | 1.38 Other | | 0.01112 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213883 ave 213883 max 213883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213883 Ave neighs/atom = 106.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876293252077, Press = -0.00971049742610947 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 231000 318.28623 -8155.5792 0 -8073.3369 1881.4895 23355.931 232000 306.00817 -8157.8333 0 -8078.7636 -697.84134 23388.086 Loop time of 5.19629 on 1 procs for 1000 steps with 2000 atoms Performance: 16.627 ns/day, 1.443 hours/ns, 192.445 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 | 5.0914 | 5.0914 | 5.0914 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.071792 | 0.071792 | 0.071792 | 0.0 | 1.38 Other | | 0.01114 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213960 ave 213960 max 213960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213960 Ave neighs/atom = 106.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889219988952, Press = -0.449865698997278 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 232000 306.00817 -8157.8333 0 -8078.7636 -697.84134 23388.086 233000 317.56521 -8156.9245 0 -8074.8685 -2974.283 23423.261 Loop time of 5.14456 on 1 procs for 1000 steps with 2000 atoms Performance: 16.794 ns/day, 1.429 hours/ns, 194.380 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 | 5.0405 | 5.0405 | 5.0405 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.42 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.071022 | 0.071022 | 0.071022 | 0.0 | 1.38 Other | | 0.01125 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213803 ave 213803 max 213803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213803 Ave neighs/atom = 106.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89903701474, Press = 0.12457776843747 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 233000 317.56521 -8156.9245 0 -8074.8685 -2974.283 23423.261 234000 315.34679 -8159.8164 0 -8078.3336 552.50403 23369.613 Loop time of 5.13414 on 1 procs for 1000 steps with 2000 atoms Performance: 16.829 ns/day, 1.426 hours/ns, 194.774 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 | 5.0308 | 5.0308 | 5.0308 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.070615 | 0.070615 | 0.070615 | 0.0 | 1.38 Other | | 0.01111 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213569 ave 213569 max 213569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213569 Ave neighs/atom = 106.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900229076573, Press = -0.00256136137151347 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 234000 315.34679 -8159.8164 0 -8078.3336 552.50403 23369.613 235000 316.07988 -8157.3836 0 -8075.7114 -78.643882 23385.537 Loop time of 5.08889 on 1 procs for 1000 steps with 2000 atoms Performance: 16.978 ns/day, 1.414 hours/ns, 196.507 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9861 | 4.9861 | 4.9861 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021516 | 0.021516 | 0.021516 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.070309 | 0.070309 | 0.070309 | 0.0 | 1.38 Other | | 0.01094 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213968 ave 213968 max 213968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213968 Ave neighs/atom = 106.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.897529334926, Press = -0.188104445370489 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235000 316.07988 -8157.3836 0 -8075.7114 -78.643882 23385.537 236000 316.46989 -8158.3701 0 -8076.5971 -1160.8578 23397.15 Loop time of 5.15616 on 1 procs for 1000 steps with 2000 atoms Performance: 16.757 ns/day, 1.432 hours/ns, 193.943 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 | 5.0529 | 5.0529 | 5.0529 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021535 | 0.021535 | 0.021535 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.070666 | 0.070666 | 0.070666 | 0.0 | 1.37 Other | | 0.01099 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213726 ave 213726 max 213726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213726 Ave neighs/atom = 106.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908306644937, Press = 0.0407814459845691 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 236000 316.46989 -8158.3701 0 -8076.5971 -1160.8578 23397.15 237000 313.83463 -8158.3359 0 -8077.2438 2096.6664 23350.524 Loop time of 5.17104 on 1 procs for 1000 steps with 2000 atoms Performance: 16.708 ns/day, 1.436 hours/ns, 193.385 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 | 5.0666 | 5.0666 | 5.0666 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.071417 | 0.071417 | 0.071417 | 0.0 | 1.38 Other | | 0.01122 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213915 ave 213915 max 213915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213915 Ave neighs/atom = 106.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913046575276, Press = -0.0181425138575637 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 237000 313.83463 -8158.3359 0 -8077.2438 2096.6664 23350.524 238000 313.2379 -8160.5076 0 -8079.5697 -804.79861 23388.601 Loop time of 5.13619 on 1 procs for 1000 steps with 2000 atoms Performance: 16.822 ns/day, 1.427 hours/ns, 194.697 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 | 5.0325 | 5.0325 | 5.0325 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.071043 | 0.071043 | 0.071043 | 0.0 | 1.38 Other | | 0.01098 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214086 ave 214086 max 214086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214086 Ave neighs/atom = 107.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916518539817, Press = -0.562498635953532 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238000 313.2379 -8160.5076 0 -8079.5697 -804.79861 23388.601 239000 324.41658 -8158.2403 0 -8074.414 -1635.0878 23408.34 Loop time of 5.01323 on 1 procs for 1000 steps with 2000 atoms Performance: 17.234 ns/day, 1.393 hours/ns, 199.472 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9127 | 4.9127 | 4.9127 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021059 | 0.021059 | 0.021059 | 0.0 | 0.42 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.068719 | 0.068719 | 0.068719 | 0.0 | 1.37 Other | | 0.01077 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213911 ave 213911 max 213911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213911 Ave neighs/atom = 106.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927918882505, Press = 0.0208936575131602 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 239000 324.41658 -8158.2403 0 -8074.414 -1635.0878 23408.34 240000 312.82101 -8159.5938 0 -8078.7636 1154.3938 23363.749 Loop time of 5.18697 on 1 procs for 1000 steps with 2000 atoms Performance: 16.657 ns/day, 1.441 hours/ns, 192.791 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 | 5.0818 | 5.0818 | 5.0818 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022165 | 0.022165 | 0.022165 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.0717 | 0.0717 | 0.0717 | 0.0 | 1.38 Other | | 0.01127 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213824 ave 213824 max 213824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213824 Ave neighs/atom = 106.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934004629048, Press = -0.0563649964526407 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 240000 312.82101 -8159.5938 0 -8078.7636 1154.3938 23363.749 241000 306.02026 -8159.7083 0 -8080.6354 1709.5187 23356.606 Loop time of 5.1966 on 1 procs for 1000 steps with 2000 atoms Performance: 16.626 ns/day, 1.444 hours/ns, 192.433 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 | 5.0921 | 5.0921 | 5.0921 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.42 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.071548 | 0.071548 | 0.071548 | 0.0 | 1.38 Other | | 0.01112 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214098 ave 214098 max 214098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214098 Ave neighs/atom = 107.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943711049172, Press = -0.0666112350911151 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 241000 306.02026 -8159.7083 0 -8080.6354 1709.5187 23356.606 242000 312.46166 -8157.9598 0 -8077.2225 -350.53323 23382.871 Loop time of 5.11507 on 1 procs for 1000 steps with 2000 atoms Performance: 16.891 ns/day, 1.421 hours/ns, 195.501 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 | 5.0125 | 5.0125 | 5.0125 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.070242 | 0.070242 | 0.070242 | 0.0 | 1.37 Other | | 0.01096 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213980 ave 213980 max 213980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213980 Ave neighs/atom = 106.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940369623856, Press = -0.323091704008438 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 242000 312.46166 -8157.9598 0 -8077.2225 -350.53323 23382.871 243000 309.35453 -8161.3692 0 -8081.4348 -3282.1433 23427.068 Loop time of 5.21839 on 1 procs for 1000 steps with 2000 atoms Performance: 16.557 ns/day, 1.450 hours/ns, 191.630 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 | 5.1129 | 5.1129 | 5.1129 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.072184 | 0.072184 | 0.072184 | 0.0 | 1.38 Other | | 0.0113 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213867 ave 213867 max 213867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213867 Ave neighs/atom = 106.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929574809247, Press = 0.168828077241949 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 243000 309.35453 -8161.3692 0 -8081.4348 -3282.1433 23427.068 244000 318.98737 -8159.0756 0 -8076.6521 3320.2704 23328.328 Loop time of 5.21607 on 1 procs for 1000 steps with 2000 atoms Performance: 16.564 ns/day, 1.449 hours/ns, 191.715 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 | 5.1104 | 5.1104 | 5.1104 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.07233 | 0.07233 | 0.07233 | 0.0 | 1.39 Other | | 0.01128 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213785 ave 213785 max 213785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213785 Ave neighs/atom = 106.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921373031762, Press = 0.113927251252163 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244000 318.98737 -8159.0756 0 -8076.6521 3320.2704 23328.328 245000 319.0348 -8159.8083 0 -8077.3726 554.47594 23372.358 Loop time of 5.20656 on 1 procs for 1000 steps with 2000 atoms Performance: 16.594 ns/day, 1.446 hours/ns, 192.066 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 | 5.1017 | 5.1017 | 5.1017 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021901 | 0.021901 | 0.021901 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.071808 | 0.071808 | 0.071808 | 0.0 | 1.38 Other | | 0.01117 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214142 ave 214142 max 214142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214142 Ave neighs/atom = 107.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917372944125, Press = -0.307485082935711 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 245000 319.0348 -8159.8083 0 -8077.3726 554.47594 23372.358 246000 312.95251 -8158.9387 0 -8078.0746 -2122.3803 23408.437 Loop time of 5.21082 on 1 procs for 1000 steps with 2000 atoms Performance: 16.581 ns/day, 1.447 hours/ns, 191.908 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 | 5.1057 | 5.1057 | 5.1057 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021812 | 0.021812 | 0.021812 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.072148 | 0.072148 | 0.072148 | 0.0 | 1.38 Other | | 0.01119 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214049 ave 214049 max 214049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214049 Ave neighs/atom = 107.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931381033749, Press = 0.0262503661780228 Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246000 312.95251 -8158.9387 0 -8078.0746 -2122.3803 23408.437 247000 310.51354 -8157.0599 0 -8076.826 1210.3413 23363.274 Loop time of 5.1441 on 1 procs for 1000 steps with 2000 atoms Performance: 16.796 ns/day, 1.429 hours/ns, 194.398 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 | 5.0404 | 5.0404 | 5.0404 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.070741 | 0.070741 | 0.070741 | 0.0 | 1.38 Other | | 0.01109 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213787 ave 213787 max 213787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213787 Ave neighs/atom = 106.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931498008916, Press = 0.00400746109535137 Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 247000 310.51354 -8157.0599 0 -8076.826 1210.3413 23363.274 248000 315.25663 -8158.4883 0 -8077.0288 960.8654 23367.932 Loop time of 5.09323 on 1 procs for 1000 steps with 2000 atoms Performance: 16.964 ns/day, 1.415 hours/ns, 196.339 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.991 | 4.991 | 4.991 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021393 | 0.021393 | 0.021393 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.06966 | 0.06966 | 0.06966 | 0.0 | 1.37 Other | | 0.0112 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213983 ave 213983 max 213983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213983 Ave neighs/atom = 106.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949212912882, Press = -0.391286079270697 Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 248000 315.25663 -8158.4883 0 -8077.0288 960.8654 23367.932 249000 314.09007 -8157.5401 0 -8076.382 -4025.818 23443.037 Loop time of 5.16576 on 1 procs for 1000 steps with 2000 atoms Performance: 16.726 ns/day, 1.435 hours/ns, 193.582 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 | 5.0626 | 5.0626 | 5.0626 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.42 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.070727 | 0.070727 | 0.070727 | 0.0 | 1.37 Other | | 0.01092 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214014 ave 214014 max 214014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214014 Ave neighs/atom = 107.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949499660273, Press = -0.174547352614111 Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 249000 314.09007 -8157.5401 0 -8076.382 -4025.818 23443.037 250000 306.70361 -8160.6462 0 -8081.3968 663.1987 23363.669 Loop time of 5.10477 on 1 procs for 1000 steps with 2000 atoms Performance: 16.925 ns/day, 1.418 hours/ns, 195.895 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 | 5.0017 | 5.0017 | 5.0017 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021326 | 0.021326 | 0.021326 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.07057 | 0.07057 | 0.07057 | 0.0 | 1.38 Other | | 0.01119 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213546 ave 213546 max 213546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213546 Ave neighs/atom = 106.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93959731833, Press = 0.383235218196157 Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 250000 306.70361 -8160.6462 0 -8081.3968 663.1987 23363.669 251000 304.92664 -8157.0417 0 -8078.2514 1307.4672 23359.297 Loop time of 4.43827 on 1 procs for 1000 steps with 2000 atoms Performance: 19.467 ns/day, 1.233 hours/ns, 225.313 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3502 | 4.3502 | 4.3502 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01842 | 0.01842 | 0.01842 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059758 | 0.059758 | 0.059758 | 0.0 | 1.35 Other | | 0.009897 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214195 ave 214195 max 214195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214195 Ave neighs/atom = 107.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934307190419, Press = -0.271576381978639 Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 251000 304.92664 -8157.0417 0 -8078.2514 1307.4672 23359.297 252000 314.18628 -8158.4124 0 -8077.2295 -1808.1528 23404.162 Loop time of 4.36851 on 1 procs for 1000 steps with 2000 atoms Performance: 19.778 ns/day, 1.213 hours/ns, 228.911 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2826 | 4.2826 | 4.2826 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01814 | 0.01814 | 0.01814 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.058155 | 0.058155 | 0.058155 | 0.0 | 1.33 Other | | 0.009626 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213864 ave 213864 max 213864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213864 Ave neighs/atom = 106.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925835452871, Press = -0.154622967695134 Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 252000 314.18628 -8158.4124 0 -8077.2295 -1808.1528 23404.162 253000 312.83806 -8160.8823 0 -8080.0478 33.96036 23370.284 Loop time of 4.40957 on 1 procs for 1000 steps with 2000 atoms Performance: 19.594 ns/day, 1.225 hours/ns, 226.779 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3226 | 4.3226 | 4.3226 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018265 | 0.018265 | 0.018265 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.059167 | 0.059167 | 0.059167 | 0.0 | 1.34 Other | | 0.009534 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213734 ave 213734 max 213734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213734 Ave neighs/atom = 106.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925884143192, Press = -0.0408308564958936 Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253000 312.83806 -8160.8823 0 -8080.0478 33.96036 23370.284 254000 313.62309 -8158.9328 0 -8077.8954 406.41436 23369.732 Loop time of 4.32183 on 1 procs for 1000 steps with 2000 atoms Performance: 19.992 ns/day, 1.201 hours/ns, 231.384 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2372 | 4.2372 | 4.2372 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017786 | 0.017786 | 0.017786 | 0.0 | 0.41 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.057511 | 0.057511 | 0.057511 | 0.0 | 1.33 Other | | 0.009359 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213911 ave 213911 max 213911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213911 Ave neighs/atom = 106.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.912413274381, Press = -0.147945377187683 Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 254000 313.62309 -8158.9328 0 -8077.8954 406.41436 23369.732 255000 304.21876 -8160.0832 0 -8081.4758 -1661.2905 23401.41 Loop time of 4.38956 on 1 procs for 1000 steps with 2000 atoms Performance: 19.683 ns/day, 1.219 hours/ns, 227.813 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3032 | 4.3032 | 4.3032 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018228 | 0.018228 | 0.018228 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.058567 | 0.058567 | 0.058567 | 0.0 | 1.33 Other | | 0.00958 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213934 ave 213934 max 213934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213934 Ave neighs/atom = 106.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911138509951, Press = -0.116767691583667 Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 255000 304.21876 -8160.0832 0 -8081.4758 -1661.2905 23401.41 256000 312.18833 -8159.4294 0 -8078.7627 2195.662 23347.932 Loop time of 4.4229 on 1 procs for 1000 steps with 2000 atoms Performance: 19.535 ns/day, 1.229 hours/ns, 226.096 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3361 | 4.3361 | 4.3361 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018509 | 0.018509 | 0.018509 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.058671 | 0.058671 | 0.058671 | 0.0 | 1.33 Other | | 0.009632 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213949 ave 213949 max 213949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213949 Ave neighs/atom = 106.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913755525933, Press = 0.128626207911047 Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 256000 312.18833 -8159.4294 0 -8078.7627 2195.662 23347.932 257000 328.38855 -8158.2972 0 -8073.4445 1511.1249 23357.806 Loop time of 4.34226 on 1 procs for 1000 steps with 2000 atoms Performance: 19.897 ns/day, 1.206 hours/ns, 230.295 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2568 | 4.2568 | 4.2568 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017939 | 0.017939 | 0.017939 | 0.0 | 0.41 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.057818 | 0.057818 | 0.057818 | 0.0 | 1.33 Other | | 0.009739 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213992 ave 213992 max 213992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213992 Ave neighs/atom = 106.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.920990420528, Press = -0.346281660941403 Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 257000 328.38855 -8158.2972 0 -8073.4445 1511.1249 23357.806 258000 308.06905 -8160.2672 0 -8080.6649 -2378.0871 23407.973 Loop time of 4.3775 on 1 procs for 1000 steps with 2000 atoms Performance: 19.737 ns/day, 1.216 hours/ns, 228.441 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2912 | 4.2912 | 4.2912 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01792 | 0.01792 | 0.01792 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.058645 | 0.058645 | 0.058645 | 0.0 | 1.34 Other | | 0.00968 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214051 ave 214051 max 214051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214051 Ave neighs/atom = 107.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928376921214, Press = -0.123313494057835 Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258000 308.06905 -8160.2672 0 -8080.6649 -2378.0871 23407.973 259000 306.51761 -8156.8615 0 -8077.6601 1124.4193 23362.831 Loop time of 4.33141 on 1 procs for 1000 steps with 2000 atoms Performance: 19.947 ns/day, 1.203 hours/ns, 230.872 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2457 | 4.2457 | 4.2457 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.057911 | 0.057911 | 0.057911 | 0.0 | 1.34 Other | | 0.009801 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213720 ave 213720 max 213720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213720 Ave neighs/atom = 106.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927152577573, Press = 0.0771768719062053 Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 259000 306.51761 -8156.8615 0 -8077.6601 1124.4193 23362.831 260000 313.72203 -8160.2326 0 -8079.1696 1197.6564 23364.162 Loop time of 4.42409 on 1 procs for 1000 steps with 2000 atoms Performance: 19.529 ns/day, 1.229 hours/ns, 226.035 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3369 | 4.3369 | 4.3369 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018209 | 0.018209 | 0.018209 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058939 | 0.058939 | 0.058939 | 0.0 | 1.33 Other | | 0.01005 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213957 ave 213957 max 213957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213957 Ave neighs/atom = 106.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929609412506, Press = -0.0898393273884339 Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 260000 313.72203 -8160.2326 0 -8079.1696 1197.6564 23364.162 261000 315.51756 -8158.3648 0 -8076.8378 405.3143 23373.84 Loop time of 4.35094 on 1 procs for 1000 steps with 2000 atoms Performance: 19.858 ns/day, 1.209 hours/ns, 229.835 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2649 | 4.2649 | 4.2649 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018141 | 0.018141 | 0.018141 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058273 | 0.058273 | 0.058273 | 0.0 | 1.34 Other | | 0.009659 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213887 ave 213887 max 213887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213887 Ave neighs/atom = 106.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918366310335, Press = -0.114487555115793 Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261000 315.51756 -8158.3648 0 -8076.8378 405.3143 23373.84 262000 307.96198 -8159.3683 0 -8079.7937 -744.88192 23387.197 Loop time of 4.31115 on 1 procs for 1000 steps with 2000 atoms Performance: 20.041 ns/day, 1.198 hours/ns, 231.957 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2258 | 4.2258 | 4.2258 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057912 | 0.057912 | 0.057912 | 0.0 | 1.34 Other | | 0.009735 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213861 ave 213861 max 213861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213861 Ave neighs/atom = 106.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91928970374, Press = -0.0653958895097965 Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262000 307.96198 -8159.3683 0 -8079.7937 -744.88192 23387.197 263000 313.65538 -8158.4896 0 -8077.4438 1646.2873 23354.339 Loop time of 4.27236 on 1 procs for 1000 steps with 2000 atoms Performance: 20.223 ns/day, 1.187 hours/ns, 234.063 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1883 | 4.1883 | 4.1883 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.056985 | 0.056985 | 0.056985 | 0.0 | 1.33 Other | | 0.009517 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213902 ave 213902 max 213902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213902 Ave neighs/atom = 106.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913221067767, Press = 0.039991574582719 Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 263000 313.65538 -8158.4896 0 -8077.4438 1646.2873 23354.339 264000 311.0873 -8159.1368 0 -8078.7546 563.84196 23370.607 Loop time of 4.34134 on 1 procs for 1000 steps with 2000 atoms Performance: 19.902 ns/day, 1.206 hours/ns, 230.344 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2559 | 4.2559 | 4.2559 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057644 | 0.057644 | 0.057644 | 0.0 | 1.33 Other | | 0.009672 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213789 ave 213789 max 213789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213789 Ave neighs/atom = 106.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906052740731, Press = -0.406928253852059 Setting up Verlet run ... Unit style : metal Current step : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 264000 311.0873 -8159.1368 0 -8078.7546 563.84196 23370.607 265000 308.78436 -8158.1044 0 -8078.3173 -3417.3403 23425.748 Loop time of 4.29807 on 1 procs for 1000 steps with 2000 atoms Performance: 20.102 ns/day, 1.194 hours/ns, 232.663 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2131 | 4.2131 | 4.2131 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017881 | 0.017881 | 0.017881 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0573 | 0.0573 | 0.0573 | 0.0 | 1.33 Other | | 0.009766 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214048 ave 214048 max 214048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214048 Ave neighs/atom = 107.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907585730859, Press = -0.240537604915068 Setting up Verlet run ... Unit style : metal Current step : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265000 308.78436 -8158.1044 0 -8078.3173 -3417.3403 23425.748 266000 314.98502 -8160.9205 0 -8079.5312 329.878 23373.993 Loop time of 4.32169 on 1 procs for 1000 steps with 2000 atoms Performance: 19.992 ns/day, 1.200 hours/ns, 231.391 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.236 | 4.236 | 4.236 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 0.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.057613 | 0.057613 | 0.057613 | 0.0 | 1.33 Other | | 0.01017 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213546 ave 213546 max 213546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213546 Ave neighs/atom = 106.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.904389903373, Press = 0.155439038778944 Setting up Verlet run ... Unit style : metal Current step : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 266000 314.98502 -8160.9205 0 -8079.5312 329.878 23373.993 267000 318.96961 -8159.9437 0 -8077.5248 948.9207 23361.702 Loop time of 4.41251 on 1 procs for 1000 steps with 2000 atoms Performance: 19.581 ns/day, 1.226 hours/ns, 226.628 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3244 | 4.3244 | 4.3244 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 0.43 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059656 | 0.059656 | 0.059656 | 0.0 | 1.35 Other | | 0.009697 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214047 ave 214047 max 214047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214047 Ave neighs/atom = 107.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907249958659, Press = -0.131471199619442 Setting up Verlet run ... Unit style : metal Current step : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 267000 318.96961 -8159.9437 0 -8077.5248 948.9207 23361.702 268000 313.31324 -8162.1145 0 -8081.1572 -1552.4606 23396.728 Loop time of 4.31492 on 1 procs for 1000 steps with 2000 atoms Performance: 20.024 ns/day, 1.199 hours/ns, 231.754 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2302 | 4.2302 | 4.2302 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017934 | 0.017934 | 0.017934 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.05714 | 0.05714 | 0.05714 | 0.0 | 1.32 Other | | 0.009583 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213928 ave 213928 max 213928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213928 Ave neighs/atom = 106.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896898681415, Press = -0.0818529175258342 Setting up Verlet run ... Unit style : metal Current step : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 268000 313.31324 -8162.1145 0 -8081.1572 -1552.4606 23396.728 269000 315.10558 -8158.0384 0 -8076.6179 2074.3272 23351.144 Loop time of 4.38151 on 1 procs for 1000 steps with 2000 atoms Performance: 19.719 ns/day, 1.217 hours/ns, 228.232 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2947 | 4.2947 | 4.2947 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018399 | 0.018399 | 0.018399 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.058398 | 0.058398 | 0.058398 | 0.0 | 1.33 Other | | 0.01002 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213991 ave 213991 max 213991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213991 Ave neighs/atom = 106.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894574913911, Press = 0.284931989976098 Setting up Verlet run ... Unit style : metal Current step : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269000 315.10558 -8158.0384 0 -8076.6179 2074.3272 23351.144 270000 305.7879 -8158.3532 0 -8079.3403 1507.6828 23353.629 Loop time of 4.35544 on 1 procs for 1000 steps with 2000 atoms Performance: 19.837 ns/day, 1.210 hours/ns, 229.598 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2703 | 4.2703 | 4.2703 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.41 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.057534 | 0.057534 | 0.057534 | 0.0 | 1.32 Other | | 0.009676 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214042 ave 214042 max 214042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214042 Ave neighs/atom = 107.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89132541323, Press = -0.292305228415029 Setting up Verlet run ... Unit style : metal Current step : 270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 270000 305.7879 -8158.3532 0 -8079.3403 1507.6828 23353.629 271000 319.49576 -8158.3777 0 -8075.8229 -965.76665 23389.228 Loop time of 4.40532 on 1 procs for 1000 steps with 2000 atoms Performance: 19.613 ns/day, 1.224 hours/ns, 226.998 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3176 | 4.3176 | 4.3176 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018416 | 0.018416 | 0.018416 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059548 | 0.059548 | 0.059548 | 0.0 | 1.35 Other | | 0.00971 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213907 ave 213907 max 213907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213907 Ave neighs/atom = 106.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890265813279, Press = -0.148332410950811 Setting up Verlet run ... Unit style : metal Current step : 271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 271000 319.49576 -8158.3777 0 -8075.8229 -965.76665 23389.228 272000 315.04193 -8160.8458 0 -8079.4418 -128.48387 23378.162 Loop time of 4.40628 on 1 procs for 1000 steps with 2000 atoms Performance: 19.608 ns/day, 1.224 hours/ns, 226.949 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3186 | 4.3186 | 4.3186 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018555 | 0.018555 | 0.018555 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.059315 | 0.059315 | 0.059315 | 0.0 | 1.35 Other | | 0.009754 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213883 ave 213883 max 213883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213883 Ave neighs/atom = 106.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884998259465, Press = -0.0568908054593723 Setting up Verlet run ... Unit style : metal Current step : 272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 272000 315.04193 -8160.8458 0 -8079.4418 -128.48387 23378.162 273000 306.3919 -8158.1637 0 -8078.9948 96.717118 23377.356 Loop time of 4.39812 on 1 procs for 1000 steps with 2000 atoms Performance: 19.645 ns/day, 1.222 hours/ns, 227.370 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3115 | 4.3115 | 4.3115 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018259 | 0.018259 | 0.018259 | 0.0 | 0.42 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.058708 | 0.058708 | 0.058708 | 0.0 | 1.33 Other | | 0.009673 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213822 ave 213822 max 213822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213822 Ave neighs/atom = 106.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876931568198, Press = -0.071585290667659 Setting up Verlet run ... Unit style : metal Current step : 273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 273000 306.3919 -8158.1637 0 -8078.9948 96.717118 23377.356 274000 314.2291 -8157.8151 0 -8076.6212 -599.83213 23388.713 Loop time of 4.37129 on 1 procs for 1000 steps with 2000 atoms Performance: 19.765 ns/day, 1.214 hours/ns, 228.765 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2851 | 4.2851 | 4.2851 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017989 | 0.017989 | 0.017989 | 0.0 | 0.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058346 | 0.058346 | 0.058346 | 0.0 | 1.33 Other | | 0.00981 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213840 ave 213840 max 213840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213840 Ave neighs/atom = 106.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881171683815, Press = -0.0445638649938287 Setting up Verlet run ... Unit style : metal Current step : 274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 274000 314.2291 -8157.8151 0 -8076.6212 -599.83213 23388.713 275000 309.86062 -8160.4009 0 -8080.3357 239.27483 23372.067 Loop time of 4.31898 on 1 procs for 1000 steps with 2000 atoms Performance: 20.005 ns/day, 1.200 hours/ns, 231.536 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2346 | 4.2346 | 4.2346 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.056956 | 0.056956 | 0.056956 | 0.0 | 1.32 Other | | 0.009548 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213754 ave 213754 max 213754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213754 Ave neighs/atom = 106.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876851785728, Press = -0.0772854143806491 Setting up Verlet run ... Unit style : metal Current step : 275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 275000 309.86062 -8160.4009 0 -8080.3357 239.27483 23372.067 276000 314.65953 -8157.8159 0 -8076.5107 890.6355 23370.631 Loop time of 4.34832 on 1 procs for 1000 steps with 2000 atoms Performance: 19.870 ns/day, 1.208 hours/ns, 229.974 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2617 | 4.2617 | 4.2617 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018109 | 0.018109 | 0.018109 | 0.0 | 0.42 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.05803 | 0.05803 | 0.05803 | 0.0 | 1.33 Other | | 0.01042 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213967 ave 213967 max 213967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213967 Ave neighs/atom = 106.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878435684138, Press = -0.297113114239794 Setting up Verlet run ... Unit style : metal Current step : 276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276000 314.65953 -8157.8159 0 -8076.5107 890.6355 23370.631 277000 309.68558 -8159.7164 0 -8079.6964 -2084.3933 23404.376 Loop time of 4.3963 on 1 procs for 1000 steps with 2000 atoms Performance: 19.653 ns/day, 1.221 hours/ns, 227.464 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3092 | 4.3092 | 4.3092 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 0.42 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059001 | 0.059001 | 0.059001 | 0.0 | 1.34 Other | | 0.009789 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213912 ave 213912 max 213912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213912 Ave neighs/atom = 106.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.882225975073, Press = -0.159703907095097 Setting up Verlet run ... Unit style : metal Current step : 277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 277000 309.68558 -8159.7164 0 -8079.6964 -2084.3933 23404.376 278000 312.39691 -8159.8643 0 -8079.1437 2389.0651 23339.914 Loop time of 4.48329 on 1 procs for 1000 steps with 2000 atoms Performance: 19.272 ns/day, 1.245 hours/ns, 223.050 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3959 | 4.3959 | 4.3959 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018434 | 0.018434 | 0.018434 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059276 | 0.059276 | 0.059276 | 0.0 | 1.32 Other | | 0.009701 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213593 ave 213593 max 213593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213593 Ave neighs/atom = 106.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892898686923, Press = 0.193465950574451 Setting up Verlet run ... Unit style : metal Current step : 278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278000 312.39691 -8159.8643 0 -8079.1437 2389.0651 23339.914 279000 305.52982 -8160.4405 0 -8081.4943 2089.2176 23341.004 Loop time of 4.32351 on 1 procs for 1000 steps with 2000 atoms Performance: 19.984 ns/day, 1.201 hours/ns, 231.294 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2374 | 4.2374 | 4.2374 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018151 | 0.018151 | 0.018151 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.058074 | 0.058074 | 0.058074 | 0.0 | 1.34 Other | | 0.009876 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213919 ave 213919 max 213919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213919 Ave neighs/atom = 106.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896502393373, Press = -0.246306955128306 Setting up Verlet run ... Unit style : metal Current step : 279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279000 305.52982 -8160.4405 0 -8081.4943 2089.2176 23341.004 280000 324.16419 -8159.2009 0 -8075.4398 -2731.0485 23418.399 Loop time of 4.36275 on 1 procs for 1000 steps with 2000 atoms Performance: 19.804 ns/day, 1.212 hours/ns, 229.213 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2758 | 4.2758 | 4.2758 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018518 | 0.018518 | 0.018518 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.058594 | 0.058594 | 0.058594 | 0.0 | 1.34 Other | | 0.00984 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214031 ave 214031 max 214031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214031 Ave neighs/atom = 107.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89740984674, Press = -0.23935073106635 Setting up Verlet run ... Unit style : metal Current step : 280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 280000 324.16419 -8159.2009 0 -8075.4398 -2731.0485 23418.399 281000 306.96238 -8158.2302 0 -8078.9139 -215.64598 23374.049 Loop time of 4.27627 on 1 procs for 1000 steps with 2000 atoms Performance: 20.205 ns/day, 1.188 hours/ns, 233.848 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1919 | 4.1919 | 4.1919 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017777 | 0.017777 | 0.017777 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.057068 | 0.057068 | 0.057068 | 0.0 | 1.33 Other | | 0.009553 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213829 ave 213829 max 213829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213829 Ave neighs/atom = 106.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902086345033, Press = -0.0628299555499463 Setting up Verlet run ... Unit style : metal Current step : 281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 281000 306.96238 -8158.2302 0 -8078.9139 -215.64598 23374.049 282000 316.29564 -8157.4057 0 -8075.6777 1054.7084 23360.657 Loop time of 4.21297 on 1 procs for 1000 steps with 2000 atoms Performance: 20.508 ns/day, 1.170 hours/ns, 237.362 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1301 | 4.1301 | 4.1301 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017291 | 0.017291 | 0.017291 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.05605 | 0.05605 | 0.05605 | 0.0 | 1.33 Other | | 0.009528 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213855 ave 213855 max 213855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213855 Ave neighs/atom = 106.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903424153166, Press = -0.151843909959138 Setting up Verlet run ... Unit style : metal Current step : 282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282000 316.29564 -8157.4057 0 -8075.6777 1054.7084 23360.657 283000 309.12754 -8158.9901 0 -8079.1144 -1247.1301 23390.807 Loop time of 4.09119 on 1 procs for 1000 steps with 2000 atoms Performance: 21.119 ns/day, 1.136 hours/ns, 244.428 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0117 | 4.0117 | 4.0117 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016937 | 0.016937 | 0.016937 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.053382 | 0.053382 | 0.053382 | 0.0 | 1.30 Other | | 0.009191 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213847 ave 213847 max 213847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213847 Ave neighs/atom = 106.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916049869347, Press = -0.175083508894004 Setting up Verlet run ... Unit style : metal Current step : 283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 283000 309.12754 -8158.9901 0 -8079.1144 -1247.1301 23390.807 284000 315.87284 -8157.397 0 -8075.7782 -568.12334 23388.56 Loop time of 4.161 on 1 procs for 1000 steps with 2000 atoms Performance: 20.764 ns/day, 1.156 hours/ns, 240.327 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0787 | 4.0787 | 4.0787 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.055302 | 0.055302 | 0.055302 | 0.0 | 1.33 Other | | 0.009396 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213740 ave 213740 max 213740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213740 Ave neighs/atom = 106.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919057890577, Press = 0.040208678307531 Setting up Verlet run ... Unit style : metal Current step : 284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 284000 315.87284 -8157.397 0 -8075.7782 -568.12334 23388.56 285000 311.17487 -8159.9094 0 -8079.5046 3698.1823 23320.937 Loop time of 4.22865 on 1 procs for 1000 steps with 2000 atoms Performance: 20.432 ns/day, 1.175 hours/ns, 236.482 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1476 | 4.1476 | 4.1476 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017076 | 0.017076 | 0.017076 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.054764 | 0.054764 | 0.054764 | 0.0 | 1.30 Other | | 0.009232 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213687 ave 213687 max 213687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213687 Ave neighs/atom = 106.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911589568769, Press = 0.00523523191695911 Setting up Verlet run ... Unit style : metal Current step : 285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285000 311.17487 -8159.9094 0 -8079.5046 3698.1823 23320.937 286000 313.05284 -8159.8522 0 -8078.9621 -843.90372 23388.408 Loop time of 4.20396 on 1 procs for 1000 steps with 2000 atoms Performance: 20.552 ns/day, 1.168 hours/ns, 237.871 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.121 | 4.121 | 4.121 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017605 | 0.017605 | 0.017605 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.055933 | 0.055933 | 0.055933 | 0.0 | 1.33 Other | | 0.009432 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214045 ave 214045 max 214045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214045 Ave neighs/atom = 107.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909121302431, Press = -0.410717281347504 Setting up Verlet run ... Unit style : metal Current step : 286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 286000 313.05284 -8159.8522 0 -8078.9621 -843.90372 23388.408 287000 314.45696 -8160.676 0 -8079.4231 -2075.4042 23401.099 Loop time of 4.12971 on 1 procs for 1000 steps with 2000 atoms Performance: 20.922 ns/day, 1.147 hours/ns, 242.148 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0494 | 4.0494 | 4.0494 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016958 | 0.016958 | 0.016958 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.054166 | 0.054166 | 0.054166 | 0.0 | 1.31 Other | | 0.009161 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213842 ave 213842 max 213842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213842 Ave neighs/atom = 106.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900647321117, Press = -0.064956948792316 Setting up Verlet run ... Unit style : metal Current step : 287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 287000 314.45696 -8160.676 0 -8079.4231 -2075.4042 23401.099 288000 313.05387 -8157.5175 0 -8076.6272 187.10073 23375.492 Loop time of 4.14963 on 1 procs for 1000 steps with 2000 atoms Performance: 20.821 ns/day, 1.153 hours/ns, 240.985 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0693 | 4.0693 | 4.0693 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016925 | 0.016925 | 0.016925 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.053952 | 0.053952 | 0.053952 | 0.0 | 1.30 Other | | 0.009418 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213883 ave 213883 max 213883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213883 Ave neighs/atom = 106.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894018580411, Press = 0.0777502394609303 Setting up Verlet run ... Unit style : metal Current step : 288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 288000 313.05387 -8157.5175 0 -8076.6272 187.10073 23375.492 289000 307.40266 -8159.7132 0 -8080.2832 1396.6973 23353.517 Loop time of 4.19062 on 1 procs for 1000 steps with 2000 atoms Performance: 20.617 ns/day, 1.164 hours/ns, 238.628 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1093 | 4.1093 | 4.1093 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01737 | 0.01737 | 0.01737 | 0.0 | 0.41 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.054812 | 0.054812 | 0.054812 | 0.0 | 1.31 Other | | 0.00918 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213865 ave 213865 max 213865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213865 Ave neighs/atom = 106.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890273181631, Press = -0.182005075767905 Setting up Verlet run ... Unit style : metal Current step : 289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289000 307.40266 -8159.7132 0 -8080.2832 1396.6973 23353.517 290000 314.96188 -8156.8747 0 -8075.4914 -2748.0749 23420.896 Loop time of 4.14391 on 1 procs for 1000 steps with 2000 atoms Performance: 20.850 ns/day, 1.151 hours/ns, 241.318 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.063 | 4.063 | 4.063 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017112 | 0.017112 | 0.017112 | 0.0 | 0.41 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.054478 | 0.054478 | 0.054478 | 0.0 | 1.31 Other | | 0.009274 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213890 ave 213890 max 213890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213890 Ave neighs/atom = 106.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8907253258, Press = -0.305144877244273 Setting up Verlet run ... Unit style : metal Current step : 290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 290000 314.96188 -8156.8747 0 -8075.4914 -2748.0749 23420.896 291000 308.79595 -8158.4603 0 -8078.6702 -217.36028 23382.535 Loop time of 4.08821 on 1 procs for 1000 steps with 2000 atoms Performance: 21.134 ns/day, 1.136 hours/ns, 244.606 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0092 | 4.0092 | 4.0092 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016618 | 0.016618 | 0.016618 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.053252 | 0.053252 | 0.053252 | 0.0 | 1.30 Other | | 0.009121 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213592 ave 213592 max 213592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213592 Ave neighs/atom = 106.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902821972372, Press = 0.174523272004792 Setting up Verlet run ... Unit style : metal Current step : 291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 291000 308.79595 -8158.4603 0 -8078.6702 -217.36028 23382.535 292000 319.90856 -8156.8543 0 -8074.1928 1789.2575 23352.705 Loop time of 4.16444 on 1 procs for 1000 steps with 2000 atoms Performance: 20.747 ns/day, 1.157 hours/ns, 240.128 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0834 | 4.0834 | 4.0834 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017254 | 0.017254 | 0.017254 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.054615 | 0.054615 | 0.054615 | 0.0 | 1.31 Other | | 0.009181 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213922 ave 213922 max 213922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213922 Ave neighs/atom = 106.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905346605137, Press = -0.107292615442405 Setting up Verlet run ... Unit style : metal Current step : 292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292000 319.90856 -8156.8543 0 -8074.1928 1789.2575 23352.705 293000 316.0308 -8157.9021 0 -8076.2426 -570.13527 23384.918 Loop time of 4.49603 on 1 procs for 1000 steps with 2000 atoms Performance: 19.217 ns/day, 1.249 hours/ns, 222.419 timesteps/s 95.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.402 | 4.402 | 4.402 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017317 | 0.017317 | 0.017317 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.06733 | 0.06733 | 0.06733 | 0.0 | 1.50 Other | | 0.009375 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213895 ave 213895 max 213895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213895 Ave neighs/atom = 106.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.913077641217, Press = -0.170683340053218 Setting up Verlet run ... Unit style : metal Current step : 293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 293000 316.0308 -8157.9021 0 -8076.2426 -570.13527 23384.918 294000 311.89308 -8159.4748 0 -8078.8844 -282.56556 23382.249 Loop time of 4.5815 on 1 procs for 1000 steps with 2000 atoms Performance: 18.858 ns/day, 1.273 hours/ns, 218.269 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.492 | 4.492 | 4.492 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.061014 | 0.061014 | 0.061014 | 0.0 | 1.33 Other | | 0.009546 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213802 ave 213802 max 213802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213802 Ave neighs/atom = 106.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918070353526, Press = -0.0087324145851566 Setting up Verlet run ... Unit style : metal Current step : 294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 294000 311.89308 -8159.4748 0 -8078.8844 -282.56556 23382.249 295000 313.40923 -8157.0789 0 -8076.0968 3578.0431 23325.53 Loop time of 6.83305 on 1 procs for 1000 steps with 2000 atoms Performance: 12.644 ns/day, 1.898 hours/ns, 146.348 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 | 6.6752 | 6.6752 | 6.6752 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12845 | 0.12845 | 0.12845 | 0.0 | 1.88 Other | | 0.009991 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213864 ave 213864 max 213864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213864 Ave neighs/atom = 106.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921929450883, Press = 0.0445042812701201 Setting up Verlet run ... Unit style : metal Current step : 295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 295000 313.40923 -8157.0789 0 -8076.0968 3578.0431 23325.53 296000 307.62753 -8159.2642 0 -8079.776 -31.892847 23379.643 Loop time of 4.9921 on 1 procs for 1000 steps with 2000 atoms Performance: 17.307 ns/day, 1.387 hours/ns, 200.316 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 | 4.8988 | 4.8988 | 4.8988 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 0.46 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.06092 | 0.06092 | 0.06092 | 0.0 | 1.22 Other | | 0.009597 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214112 ave 214112 max 214112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214112 Ave neighs/atom = 107.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923056451776, Press = -0.666869590180048 Setting up Verlet run ... Unit style : metal Current step : 296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 296000 307.62753 -8159.2642 0 -8079.776 -31.892847 23379.643 297000 314.19552 -8157.7004 0 -8076.5151 -1903.5765 23403.75 Loop time of 6.75868 on 1 procs for 1000 steps with 2000 atoms Performance: 12.784 ns/day, 1.877 hours/ns, 147.958 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6563 | 6.6563 | 6.6563 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 0.28 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.073541 | 0.073541 | 0.073541 | 0.0 | 1.09 Other | | 0.00993 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213754 ave 213754 max 213754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213754 Ave neighs/atom = 106.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.922552402541, Press = -0.0362789464685959 Setting up Verlet run ... Unit style : metal Current step : 297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297000 314.19552 -8157.7004 0 -8076.5151 -1903.5765 23403.75 298000 306.79329 -8160.4023 0 -8081.1297 1566.9889 23349.258 Loop time of 5.07732 on 1 procs for 1000 steps with 2000 atoms Performance: 17.017 ns/day, 1.410 hours/ns, 196.954 timesteps/s 86.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9905 | 4.9905 | 4.9905 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018213 | 0.018213 | 0.018213 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058919 | 0.058919 | 0.058919 | 0.0 | 1.16 Other | | 0.009662 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213709 ave 213709 max 213709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213709 Ave neighs/atom = 106.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92331258769, Press = 0.00952083128148254 Setting up Verlet run ... Unit style : metal Current step : 298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 298000 306.79329 -8160.4023 0 -8081.1297 1566.9889 23349.258 299000 305.94842 -8156.5702 0 -8077.5159 -144.79448 23378.713 Loop time of 5.64546 on 1 procs for 1000 steps with 2000 atoms Performance: 15.304 ns/day, 1.568 hours/ns, 177.134 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5211 | 5.5211 | 5.5211 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.094859 | 0.094859 | 0.094859 | 0.0 | 1.68 Other | | 0.01 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214153 ave 214153 max 214153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214153 Ave neighs/atom = 107.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919775204066, Press = -0.241250519684345 Setting up Verlet run ... Unit style : metal Current step : 299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299000 305.94842 -8156.5702 0 -8077.5159 -144.79448 23378.713 300000 304.11507 -8159.3228 0 -8080.7422 -3805.3166 23428.201 Loop time of 5.86559 on 1 procs for 1000 steps with 2000 atoms Performance: 14.730 ns/day, 1.629 hours/ns, 170.486 timesteps/s 85.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7539 | 5.7539 | 5.7539 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.080536 | 0.080536 | 0.080536 | 0.0 | 1.37 Other | | 0.01033 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213838 ave 213838 max 213838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213838 Ave neighs/atom = 106.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911373339797, Press = -0.034777155106675 Setting up Verlet run ... Unit style : metal Current step : 300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300000 304.11507 -8159.3228 0 -8080.7422 -3805.3166 23428.201 301000 314.78985 -8160.5331 0 -8079.1943 2067.9808 23341.055 Loop time of 4.79782 on 1 procs for 1000 steps with 2000 atoms Performance: 18.008 ns/day, 1.333 hours/ns, 208.428 timesteps/s 92.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6993 | 4.6993 | 4.6993 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058723 | 0.058723 | 0.058723 | 0.0 | 1.22 Other | | 0.02153 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213708 ave 213708 max 213708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213708 Ave neighs/atom = 106.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911182023435, Press = 0.242794159490111 Setting up Verlet run ... Unit style : metal Current step : 301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 301000 314.78985 -8160.5331 0 -8079.1943 2067.9808 23341.055 302000 316.4183 -8158.1765 0 -8076.4168 800.94006 23370.23 Loop time of 5.51679 on 1 procs for 1000 steps with 2000 atoms Performance: 15.661 ns/day, 1.532 hours/ns, 181.265 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4228 | 5.4228 | 5.4228 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020071 | 0.020071 | 0.020071 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.063488 | 0.063488 | 0.063488 | 0.0 | 1.15 Other | | 0.01039 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213923 ave 213923 max 213923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213923 Ave neighs/atom = 106.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.903889718796, Press = -0.21672938543195 Setting up Verlet run ... Unit style : metal Current step : 302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 302000 316.4183 -8158.1765 0 -8076.4168 800.94006 23370.23 303000 310.16677 -8158.6891 0 -8078.5448 -924.44769 23389.808 Loop time of 5.45255 on 1 procs for 1000 steps with 2000 atoms Performance: 15.846 ns/day, 1.515 hours/ns, 183.400 timesteps/s 79.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3664 | 5.3664 | 5.3664 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058483 | 0.058483 | 0.058483 | 0.0 | 1.07 Other | | 0.009515 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213934 ave 213934 max 213934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213934 Ave neighs/atom = 106.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906911267881, Press = -0.0889851849770781 Setting up Verlet run ... Unit style : metal Current step : 303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 303000 310.16677 -8158.6891 0 -8078.5448 -924.44769 23389.808 304000 313.49818 -8159.2206 0 -8078.2155 -126.47992 23381.121 Loop time of 6.57643 on 1 procs for 1000 steps with 2000 atoms Performance: 13.138 ns/day, 1.827 hours/ns, 152.058 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 | 6.4706 | 6.4706 | 6.4706 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019014 | 0.019014 | 0.019014 | 0.0 | 0.29 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.076964 | 0.076964 | 0.076964 | 0.0 | 1.17 Other | | 0.009815 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213794 ave 213794 max 213794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213794 Ave neighs/atom = 106.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.914283241138, Press = 0.0266473962310234 Setting up Verlet run ... Unit style : metal Current step : 304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 304000 313.49818 -8159.2206 0 -8078.2155 -126.47992 23381.121 305000 306.57179 -8157.2281 0 -8078.0127 1209.0177 23360.807 Loop time of 5.47419 on 1 procs for 1000 steps with 2000 atoms Performance: 15.783 ns/day, 1.521 hours/ns, 182.675 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3686 | 5.3686 | 5.3686 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019364 | 0.019364 | 0.019364 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.075968 | 0.075968 | 0.075968 | 0.0 | 1.39 Other | | 0.01021 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213824 ave 213824 max 213824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213824 Ave neighs/atom = 106.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916622778283, Press = 0.00299369824119848 Setting up Verlet run ... Unit style : metal Current step : 305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 305000 306.57179 -8157.2281 0 -8078.0127 1209.0177 23360.807 306000 302.6982 -8158.436 0 -8080.2215 1056.0579 23357.279 Loop time of 4.84347 on 1 procs for 1000 steps with 2000 atoms Performance: 17.838 ns/day, 1.345 hours/ns, 206.464 timesteps/s 90.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7463 | 4.7463 | 4.7463 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028505 | 0.028505 | 0.028505 | 0.0 | 0.59 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058815 | 0.058815 | 0.058815 | 0.0 | 1.21 Other | | 0.009802 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213834 ave 213834 max 213834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213834 Ave neighs/atom = 106.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915411433603, Press = -0.236855029484474 Setting up Verlet run ... Unit style : metal Current step : 306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 306000 302.6982 -8158.436 0 -8080.2215 1056.0579 23357.279 307000 309.3796 -8157.9572 0 -8078.0163 -3748.8058 23426.897 Loop time of 6.19261 on 1 procs for 1000 steps with 2000 atoms Performance: 13.952 ns/day, 1.720 hours/ns, 161.483 timesteps/s 74.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0811 | 6.0811 | 6.0811 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027926 | 0.027926 | 0.027926 | 0.0 | 0.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.073078 | 0.073078 | 0.073078 | 0.0 | 1.18 Other | | 0.01047 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213806 ave 213806 max 213806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213806 Ave neighs/atom = 106.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909226005825, Press = -0.110053106898121 Setting up Verlet run ... Unit style : metal Current step : 307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307000 309.3796 -8157.9572 0 -8078.0163 -3748.8058 23426.897 308000 310.23275 -8159.9037 0 -8079.7423 1349.8043 23359.093 Loop time of 5.06379 on 1 procs for 1000 steps with 2000 atoms Performance: 17.062 ns/day, 1.407 hours/ns, 197.481 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 | 4.9621 | 4.9621 | 4.9621 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018215 | 0.018215 | 0.018215 | 0.0 | 0.36 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.058887 | 0.058887 | 0.058887 | 0.0 | 1.16 Other | | 0.02455 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213590 ave 213590 max 213590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213590 Ave neighs/atom = 106.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907778258976, Press = 0.190123758479331 Setting up Verlet run ... Unit style : metal Current step : 308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 308000 310.23275 -8159.9037 0 -8079.7423 1349.8043 23359.093 309000 311.20182 -8159.8578 0 -8079.446 855.8642 23364.26 Loop time of 5.29787 on 1 procs for 1000 steps with 2000 atoms Performance: 16.308 ns/day, 1.472 hours/ns, 188.755 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2133 | 5.2133 | 5.2133 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017824 | 0.017824 | 0.017824 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057147 | 0.057147 | 0.057147 | 0.0 | 1.08 Other | | 0.009593 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213922 ave 213922 max 213922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213922 Ave neighs/atom = 106.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89669764527, Press = -0.10149078106216 Setting up Verlet run ... Unit style : metal Current step : 309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 309000 311.20182 -8159.8578 0 -8079.446 855.8642 23364.26 310000 314.45915 -8159.2213 0 -8077.9679 -1883.8866 23408.539 Loop time of 5.27646 on 1 procs for 1000 steps with 2000 atoms Performance: 16.375 ns/day, 1.466 hours/ns, 189.521 timesteps/s 84.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1645 | 5.1645 | 5.1645 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.083516 | 0.083516 | 0.083516 | 0.0 | 1.58 Other | | 0.009916 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214060 ave 214060 max 214060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214060 Ave neighs/atom = 107.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892822868215, Press = -0.132358542410665 Setting up Verlet run ... Unit style : metal Current step : 310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 310000 314.45915 -8159.2213 0 -8077.9679 -1883.8866 23408.539 311000 315.0766 -8158.4151 0 -8077.0021 517.58053 23371.119 Loop time of 6.1152 on 1 procs for 1000 steps with 2000 atoms Performance: 14.129 ns/day, 1.699 hours/ns, 163.527 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0036 | 6.0036 | 6.0036 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020081 | 0.020081 | 0.020081 | 0.0 | 0.33 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.069307 | 0.069307 | 0.069307 | 0.0 | 1.13 Other | | 0.02221 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213854 ave 213854 max 213854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213854 Ave neighs/atom = 106.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885475189858, Press = 0.0620455104871422 Setting up Verlet run ... Unit style : metal Current step : 311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 311000 315.0766 -8158.4151 0 -8077.0021 517.58053 23371.119 312000 313.67937 -8160.4546 0 -8079.4027 1330.4791 23355.659 Loop time of 5.13419 on 1 procs for 1000 steps with 2000 atoms Performance: 16.828 ns/day, 1.426 hours/ns, 194.773 timesteps/s 85.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.979 | 4.979 | 4.979 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035108 | 0.035108 | 0.035108 | 0.0 | 0.68 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10302 | 0.10302 | 0.10302 | 0.0 | 2.01 Other | | 0.01707 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213883 ave 213883 max 213883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213883 Ave neighs/atom = 106.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887392366623, Press = -0.265396956015863 Setting up Verlet run ... Unit style : metal Current step : 312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 312000 313.67937 -8160.4546 0 -8079.4027 1330.4791 23355.659 313000 326.47197 -8158.843 0 -8074.4856 -2683.4478 23419.555 Loop time of 5.30337 on 1 procs for 1000 steps with 2000 atoms Performance: 16.292 ns/day, 1.473 hours/ns, 188.559 timesteps/s 87.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2029 | 5.2029 | 5.2029 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.062445 | 0.062445 | 0.062445 | 0.0 | 1.18 Other | | 0.01886 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214096 ave 214096 max 214096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214096 Ave neighs/atom = 107.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890873668352, Press = -0.100512553577283 Setting up Verlet run ... Unit style : metal Current step : 313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 313000 326.47197 -8158.843 0 -8074.4856 -2683.4478 23419.555 314000 310.04867 -8158.0356 0 -8077.9218 1120.339 23357.169 Loop time of 5.51863 on 1 procs for 1000 steps with 2000 atoms Performance: 15.656 ns/day, 1.533 hours/ns, 181.204 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3982 | 5.3982 | 5.3982 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019487 | 0.019487 | 0.019487 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091114 | 0.091114 | 0.091114 | 0.0 | 1.65 Other | | 0.009842 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213667 ave 213667 max 213667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213667 Ave neighs/atom = 106.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902647685552, Press = 0.106079812506641 Setting up Verlet run ... Unit style : metal Current step : 314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 314000 310.04867 -8158.0356 0 -8077.9218 1120.339 23357.169 315000 318.87663 -8159.4379 0 -8077.043 2347.0748 23343.952 Loop time of 5.32813 on 1 procs for 1000 steps with 2000 atoms Performance: 16.216 ns/day, 1.480 hours/ns, 187.683 timesteps/s 89.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2114 | 5.2114 | 5.2114 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040819 | 0.040819 | 0.040819 | 0.0 | 0.77 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.065705 | 0.065705 | 0.065705 | 0.0 | 1.23 Other | | 0.01015 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213866 ave 213866 max 213866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213866 Ave neighs/atom = 106.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.905217660293, Press = -0.27341269735953 Setting up Verlet run ... Unit style : metal Current step : 315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 315000 318.87663 -8159.4379 0 -8077.043 2347.0748 23343.952 316000 314.82597 -8160.5078 0 -8079.1596 -4008.0413 23434.725 Loop time of 5.4727 on 1 procs for 1000 steps with 2000 atoms Performance: 15.787 ns/day, 1.520 hours/ns, 182.725 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3625 | 5.3625 | 5.3625 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031065 | 0.031065 | 0.031065 | 0.0 | 0.57 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.069775 | 0.069775 | 0.069775 | 0.0 | 1.27 Other | | 0.009302 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214089 ave 214089 max 214089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214089 Ave neighs/atom = 107.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911331244423, Press = -0.197728827407634 Setting up Verlet run ... Unit style : metal Current step : 316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 316000 314.82597 -8160.5078 0 -8079.1596 -4008.0413 23434.725 317000 327.36067 -8156.6656 0 -8072.0786 189.93947 23384.478 Loop time of 4.61185 on 1 procs for 1000 steps with 2000 atoms Performance: 18.734 ns/day, 1.281 hours/ns, 216.833 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5212 | 4.5212 | 4.5212 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018961 | 0.018961 | 0.018961 | 0.0 | 0.41 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.061867 | 0.061867 | 0.061867 | 0.0 | 1.34 Other | | 0.009843 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213713 ave 213713 max 213713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213713 Ave neighs/atom = 106.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916270654773, Press = 0.134998720598193 Setting up Verlet run ... Unit style : metal Current step : 317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 317000 327.36067 -8156.6656 0 -8072.0786 189.93947 23384.478 318000 313.68915 -8160.0412 0 -8078.9868 2254.4514 23347.757 Loop time of 4.6344 on 1 procs for 1000 steps with 2000 atoms Performance: 18.643 ns/day, 1.287 hours/ns, 215.778 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5434 | 4.5434 | 4.5434 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.061872 | 0.061872 | 0.061872 | 0.0 | 1.34 Other | | 0.01001 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213748 ave 213748 max 213748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213748 Ave neighs/atom = 106.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.924357061967, Press = -0.0579571692126315 Setting up Verlet run ... Unit style : metal Current step : 318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 318000 313.68915 -8160.0412 0 -8078.9868 2254.4514 23347.757 319000 308.82507 -8155.6381 0 -8075.8405 -303.18449 23382.896 Loop time of 4.50339 on 1 procs for 1000 steps with 2000 atoms Performance: 19.186 ns/day, 1.251 hours/ns, 222.055 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4141 | 4.4141 | 4.4141 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018922 | 0.018922 | 0.018922 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.060587 | 0.060587 | 0.060587 | 0.0 | 1.35 Other | | 0.009749 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213981 ave 213981 max 213981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213981 Ave neighs/atom = 106.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926091661137, Press = -0.168185173016282 Setting up Verlet run ... Unit style : metal Current step : 319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 319000 308.82507 -8155.6381 0 -8075.8405 -303.18449 23382.896 320000 320.48967 -8160.0439 0 -8077.2323 -605.72093 23388.506 Loop time of 4.70172 on 1 procs for 1000 steps with 2000 atoms Performance: 18.376 ns/day, 1.306 hours/ns, 212.688 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6135 | 4.6135 | 4.6135 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018691 | 0.018691 | 0.018691 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059534 | 0.059534 | 0.059534 | 0.0 | 1.27 Other | | 0.009987 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213597 ave 213597 max 213597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213597 Ave neighs/atom = 106.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929310382503, Press = -0.027733409322855 Setting up Verlet run ... Unit style : metal Current step : 320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320000 320.48967 -8160.0439 0 -8077.2323 -605.72093 23388.506 321000 310.71408 -8156.7664 0 -8076.4806 3088.9949 23335.703 Loop time of 4.92628 on 1 procs for 1000 steps with 2000 atoms Performance: 17.539 ns/day, 1.368 hours/ns, 202.993 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8345 | 4.8345 | 4.8345 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 0.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.062166 | 0.062166 | 0.062166 | 0.0 | 1.26 Other | | 0.01006 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213971 ave 213971 max 213971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213971 Ave neighs/atom = 106.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937693165, Press = 0.00222322886102748 Setting up Verlet run ... Unit style : metal Current step : 321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 321000 310.71408 -8156.7664 0 -8076.4806 3088.9949 23335.703 322000 312.30955 -8158.7197 0 -8078.0218 -1611.4818 23397.672 Loop time of 4.34887 on 1 procs for 1000 steps with 2000 atoms Performance: 19.867 ns/day, 1.208 hours/ns, 229.945 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.263 | 4.263 | 4.263 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018117 | 0.018117 | 0.018117 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.058138 | 0.058138 | 0.058138 | 0.0 | 1.34 Other | | 0.009648 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213989 ave 213989 max 213989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213989 Ave neighs/atom = 106.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936802389985, Press = -0.278754409555521 Setting up Verlet run ... Unit style : metal Current step : 322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 322000 312.30955 -8158.7197 0 -8078.0218 -1611.4818 23397.672 323000 309.84222 -8157.7399 0 -8077.6795 -1067.6916 23393.979 Loop time of 4.34475 on 1 procs for 1000 steps with 2000 atoms Performance: 19.886 ns/day, 1.207 hours/ns, 230.163 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2584 | 4.2584 | 4.2584 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018141 | 0.018141 | 0.018141 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.058342 | 0.058342 | 0.058342 | 0.0 | 1.34 Other | | 0.009865 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213774 ave 213774 max 213774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213774 Ave neighs/atom = 106.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931968611373, Press = -0.047339383510536 Setting up Verlet run ... Unit style : metal Current step : 323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 323000 309.84222 -8157.7399 0 -8077.6795 -1067.6916 23393.979 324000 318.79249 -8160.3164 0 -8077.9433 576.08391 23365.07 Loop time of 4.16492 on 1 procs for 1000 steps with 2000 atoms Performance: 20.745 ns/day, 1.157 hours/ns, 240.101 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0828 | 4.0828 | 4.0828 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017206 | 0.017206 | 0.017206 | 0.0 | 0.41 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.055502 | 0.055502 | 0.055502 | 0.0 | 1.33 Other | | 0.009392 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213718 ave 213718 max 213718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213718 Ave neighs/atom = 106.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933914761957, Press = -0.0372701749300799 Setting up Verlet run ... Unit style : metal Current step : 324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 324000 318.79249 -8160.3164 0 -8077.9433 576.08391 23365.07 325000 313.12749 -8159.6099 0 -8078.7005 1392.3522 23356.764 Loop time of 4.42212 on 1 procs for 1000 steps with 2000 atoms Performance: 19.538 ns/day, 1.228 hours/ns, 226.136 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3333 | 4.3333 | 4.3333 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.059896 | 0.059896 | 0.059896 | 0.0 | 1.35 Other | | 0.01022 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213930 ave 213930 max 213930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213930 Ave neighs/atom = 106.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935265667959, Press = -0.258431664806762 Setting up Verlet run ... Unit style : metal Current step : 325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 325000 313.12749 -8159.6099 0 -8078.7005 1392.3522 23356.764 326000 314.82141 -8158.8869 0 -8077.5399 -4143.5279 23438.756 Loop time of 4.48785 on 1 procs for 1000 steps with 2000 atoms Performance: 19.252 ns/day, 1.247 hours/ns, 222.824 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3984 | 4.3984 | 4.3984 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018744 | 0.018744 | 0.018744 | 0.0 | 0.42 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.060509 | 0.060509 | 0.060509 | 0.0 | 1.35 Other | | 0.01023 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214013 ave 214013 max 214013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214013 Ave neighs/atom = 107.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936032479748, Press = -0.210945482002248 Setting up Verlet run ... Unit style : metal Current step : 326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 326000 314.82141 -8158.8869 0 -8077.5399 -4143.5279 23438.756 327000 311.56248 -8157.4628 0 -8076.9578 -153.8078 23380.954 Loop time of 4.3146 on 1 procs for 1000 steps with 2000 atoms Performance: 20.025 ns/day, 1.198 hours/ns, 231.771 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2292 | 4.2292 | 4.2292 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057735 | 0.057735 | 0.057735 | 0.0 | 1.34 Other | | 0.009748 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213522 ave 213522 max 213522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213522 Ave neighs/atom = 106.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934511319174, Press = 0.135146140286903 Setting up Verlet run ... Unit style : metal Current step : 327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 327000 311.56248 -8157.4628 0 -8076.9578 -153.8078 23380.954 328000 318.5751 -8160.6418 0 -8078.3248 1703.3736 23354.453 Loop time of 5.73396 on 1 procs for 1000 steps with 2000 atoms Performance: 15.068 ns/day, 1.593 hours/ns, 174.400 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5525 | 5.5525 | 5.5525 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04771 | 0.04771 | 0.04771 | 0.0 | 0.83 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.11124 | 0.11124 | 0.11124 | 0.0 | 1.94 Other | | 0.02252 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213841 ave 213841 max 213841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213841 Ave neighs/atom = 106.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.932510573745, Press = 0.0165358336355125 Setting up Verlet run ... Unit style : metal Current step : 328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 328000 318.5751 -8160.6418 0 -8078.3248 1703.3736 23354.453 329000 312.21264 -8158.2766 0 -8077.6036 362.62146 23369.406 Loop time of 6.94432 on 1 procs for 1000 steps with 2000 atoms Performance: 12.442 ns/day, 1.929 hours/ns, 144.002 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8025 | 6.8025 | 6.8025 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036682 | 0.036682 | 0.036682 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.095089 | 0.095089 | 0.095089 | 0.0 | 1.37 Other | | 0.01007 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214030 ave 214030 max 214030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214030 Ave neighs/atom = 107.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.942379803512, Press = -0.250829406074668 Setting up Verlet run ... Unit style : metal Current step : 329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 329000 312.21264 -8158.2766 0 -8077.6036 362.62146 23369.406 330000 322.17919 -8159.2467 0 -8075.9985 -3688.0301 23429.367 Loop time of 8.53402 on 1 procs for 1000 steps with 2000 atoms Performance: 10.124 ns/day, 2.371 hours/ns, 117.178 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 | 8.3041 | 8.3041 | 8.3041 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037311 | 0.037311 | 0.037311 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1819 | 0.1819 | 0.1819 | 0.0 | 2.13 Other | | 0.01073 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213860 ave 213860 max 213860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213860 Ave neighs/atom = 106.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944238567472, Press = -0.0268612044657188 Setting up Verlet run ... Unit style : metal Current step : 330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 330000 322.17919 -8159.2467 0 -8075.9985 -3688.0301 23429.367 331000 309.05449 -8160.9452 0 -8081.0883 1307.185 23350.993 Loop time of 7.58919 on 1 procs for 1000 steps with 2000 atoms Performance: 11.385 ns/day, 2.108 hours/ns, 131.766 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4597 | 7.4597 | 7.4597 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020667 | 0.020667 | 0.020667 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09857 | 0.09857 | 0.09857 | 0.0 | 1.30 Other | | 0.01026 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213576 ave 213576 max 213576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213576 Ave neighs/atom = 106.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949820037926, Press = 0.0785481846599496 Setting up Verlet run ... Unit style : metal Current step : 331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 331000 309.05449 -8160.9452 0 -8081.0883 1307.185 23350.993 332000 314.58542 -8156.5849 0 -8075.2988 399.49984 23378.175 Loop time of 7.40682 on 1 procs for 1000 steps with 2000 atoms Performance: 11.665 ns/day, 2.057 hours/ns, 135.011 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 | 7.2462 | 7.2462 | 7.2462 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019044 | 0.019044 | 0.019044 | 0.0 | 0.26 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.076371 | 0.076371 | 0.076371 | 0.0 | 1.03 Other | | 0.06521 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213956 ave 213956 max 213956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213956 Ave neighs/atom = 106.978 Neighbor list builds = 0 Dangerous builds = 0 23376.7186391164 ALL DONE Total wall time: 0:31:33