LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 0 0) to (40.3104 40.3104 40.3104) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 11 11 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -13437.12 0 -13306.264 2133.8416 65501.322 1000 267.80334 -13313.507 0 -13175.076 -186.31459 66250.504 Loop time of 12.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 7.159 ns/day, 3.353 hours/ns, 82.855 timesteps/s 52.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.768 | 11.768 | 11.768 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073122 | 0.073122 | 0.073122 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19919 | 0.19919 | 0.19919 | 0.0 | 1.65 Other | | 0.0293 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324920 ave 324920 max 324920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324920 Ave neighs/atom = 81.23 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 267.80334 -13313.507 0 -13175.076 -186.31459 66250.504 2000 253.69634 -13311.04 0 -13179.902 -196.79619 66240.359 Loop time of 14.8302 on 1 procs for 1000 steps with 4000 atoms Performance: 5.826 ns/day, 4.119 hours/ns, 67.430 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 | 14.49 | 14.49 | 14.49 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053983 | 0.053983 | 0.053983 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.26448 | 0.26448 | 0.26448 | 0.0 | 1.78 Other | | 0.02162 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304889 ave 304889 max 304889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304889 Ave neighs/atom = 76.2223 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 253.69634 -13311.04 0 -13179.902 -196.79619 66240.359 3000 255.43786 -13313.727 0 -13181.688 -127.05012 66217.771 Loop time of 13.8192 on 1 procs for 1000 steps with 4000 atoms Performance: 6.252 ns/day, 3.839 hours/ns, 72.363 timesteps/s 53.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.575 | 13.575 | 13.575 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 0.18 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18497 | 0.18497 | 0.18497 | 0.0 | 1.34 Other | | 0.03335 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305060 ave 305060 max 305060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305060 Ave neighs/atom = 76.265 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 255.43786 -13313.727 0 -13181.688 -127.05012 66217.771 4000 257.87329 -13309.596 0 -13176.298 424.11531 66204.359 Loop time of 14.8542 on 1 procs for 1000 steps with 4000 atoms Performance: 5.817 ns/day, 4.126 hours/ns, 67.321 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.502 | 14.502 | 14.502 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040982 | 0.040982 | 0.040982 | 0.0 | 0.28 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.29349 | 0.29349 | 0.29349 | 0.0 | 1.98 Other | | 0.01728 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304758 ave 304758 max 304758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304758 Ave neighs/atom = 76.1895 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 257.87329 -13309.596 0 -13176.298 424.11531 66204.359 5000 251.03827 -13312.414 0 -13182.649 -1208.4039 66307.656 Loop time of 9.79739 on 1 procs for 1000 steps with 4000 atoms Performance: 8.819 ns/day, 2.721 hours/ns, 102.068 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5827 | 9.5827 | 9.5827 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024623 | 0.024623 | 0.024623 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17335 | 0.17335 | 0.17335 | 0.0 | 1.77 Other | | 0.01672 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304676 ave 304676 max 304676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304676 Ave neighs/atom = 76.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.14633401885, Press = 333.017846989697 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 251.03827 -13312.414 0 -13182.649 -1208.4039 66307.656 6000 253.02833 -13308.558 0 -13177.764 248.19058 66219.833 Loop time of 11.6485 on 1 procs for 1000 steps with 4000 atoms Performance: 7.417 ns/day, 3.236 hours/ns, 85.848 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.41 | 11.41 | 11.41 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039303 | 0.039303 | 0.039303 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18238 | 0.18238 | 0.18238 | 0.0 | 1.57 Other | | 0.01656 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303651 ave 303651 max 303651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303651 Ave neighs/atom = 75.9128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.07574164618, Press = -12.561462812502 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 253.02833 -13308.558 0 -13177.764 248.19058 66219.833 7000 252.6968 -13311.543 0 -13180.921 559.56063 66177.064 Loop time of 10.4219 on 1 procs for 1000 steps with 4000 atoms Performance: 8.290 ns/day, 2.895 hours/ns, 95.952 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.217 | 10.217 | 10.217 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038767 | 0.038767 | 0.038767 | 0.0 | 0.37 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14006 | 0.14006 | 0.14006 | 0.0 | 1.34 Other | | 0.02628 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304875 ave 304875 max 304875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304875 Ave neighs/atom = 76.2188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958114084898, Press = 16.4277712002406 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 252.6968 -13311.543 0 -13180.921 559.56063 66177.064 8000 247.95754 -13312.585 0 -13184.413 -184.0065 66229.597 Loop time of 12.0093 on 1 procs for 1000 steps with 4000 atoms Performance: 7.194 ns/day, 3.336 hours/ns, 83.269 timesteps/s 58.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.752 | 11.752 | 11.752 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024391 | 0.024391 | 0.024391 | 0.0 | 0.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1919 | 0.1919 | 0.1919 | 0.0 | 1.60 Other | | 0.04109 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305323 ave 305323 max 305323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305323 Ave neighs/atom = 76.3307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.042139262124, Press = 7.44544925660859 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 247.95754 -13312.585 0 -13184.413 -184.0065 66229.597 9000 255.83228 -13310.963 0 -13178.72 -29.685137 66231.562 Loop time of 7.91703 on 1 procs for 1000 steps with 4000 atoms Performance: 10.913 ns/day, 2.199 hours/ns, 126.310 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 | 7.7463 | 7.7463 | 7.7463 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021896 | 0.021896 | 0.021896 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1327 | 0.1327 | 0.1327 | 0.0 | 1.68 Other | | 0.01609 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305133 ave 305133 max 305133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305133 Ave neighs/atom = 76.2832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.732330387914, Press = 4.27659099839756 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 255.83228 -13310.963 0 -13178.72 -29.685137 66231.562 10000 249.31087 -13313.902 0 -13185.03 -42.480768 66213.54 Loop time of 9.48314 on 1 procs for 1000 steps with 4000 atoms Performance: 9.111 ns/day, 2.634 hours/ns, 105.450 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2651 | 9.2651 | 9.2651 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023611 | 0.023611 | 0.023611 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17773 | 0.17773 | 0.17773 | 0.0 | 1.87 Other | | 0.01664 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304742 ave 304742 max 304742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304742 Ave neighs/atom = 76.1855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.593803064596, Press = 4.60997844919188 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 249.31087 -13313.902 0 -13185.03 -42.480768 66213.54 11000 251.71132 -13310.091 0 -13179.979 20.628802 66227.295 Loop time of 10.7668 on 1 procs for 1000 steps with 4000 atoms Performance: 8.025 ns/day, 2.991 hours/ns, 92.878 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031842 | 0.031842 | 0.031842 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22873 | 0.22873 | 0.22873 | 0.0 | 2.12 Other | | 0.0164 | | | 0.15 Nlocal: 40004000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298763 ave 298763 max 298763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298763 Ave neighs/atom = 74.6907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.750307675024, Press = -1.54081660026022 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 318.18755 -13279.108 0 -13114.634 -570.28417 66477.744 12000 312.09404 -13278.918 0 -13117.593 41.204669 66425.417 Loop time of 12.6196 on 1 procs for 1000 steps with 4000 atoms Performance: 6.847 ns/day, 3.505 hours/ns, 79.242 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.382 | 12.382 | 12.382 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025547 | 0.025547 | 0.025547 | 0.0 | 0.20 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.19528 | 0.19528 | 0.19528 | 0.0 | 1.55 Other | | 0.01706 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298878 ave 298878 max 298878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298878 Ave neighs/atom = 74.7195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.813495332671, Press = 1.55374526254224 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 312.09404 -13278.918 0 -13117.593 41.204669 66425.417 13000 321.73829 -13280.351 0 -13114.04 1276.547 66324.822 Loop time of 14.6603 on 1 procs for 1000 steps with 4000 atoms Performance: 5.893 ns/day, 4.072 hours/ns, 68.212 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 | 14.217 | 14.217 | 14.217 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 0.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.38894 | 0.38894 | 0.38894 | 0.0 | 2.65 Other | | 0.02907 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298721 ave 298721 max 298721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298721 Ave neighs/atom = 74.6803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026731887404, Press = -0.4926041533568 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 321.73829 -13280.351 0 -13114.04 1276.547 66324.822 14000 313.12949 -13279.632 0 -13117.772 664.36863 66376.522 Loop time of 13.737 on 1 procs for 1000 steps with 4000 atoms Performance: 6.290 ns/day, 3.816 hours/ns, 72.796 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 | 13.348 | 13.348 | 13.348 | 0 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04242 | 0.04242 | 0.04242 | 0.0 | 0.33 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.1899 | 0.1899 | 0.1899 | 0.0 | 1.46 Other | | 0.01771 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300710 ave 300710 max 300710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300710 Ave neighs/atom = 75.1775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.099130117892, Press = 1.99454499175928 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 293.9548 -13291.226 0 -13139.278 -557.24399 66400.783 15000 291.55175 -13287.469 0 -13136.763 155.79486 66357.318 Loop time of 10.0919 on 1 procs for 1000 steps with 4000 atoms Performance: 8.561 ns/day, 2.803 hours/ns, 99.090 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 | 9.8181 | 9.8181 | 9.8181 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056984 | 0.056984 | 0.056984 | 0.0 | 0.56 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18697 | 0.18697 | 0.18697 | 0.0 | 1.85 Other | | 0.02977 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300440 ave 300440 max 300440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300440 Ave neighs/atom = 75.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.264213229619, Press = 1.00092391528886 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 291.55175 -13287.469 0 -13136.763 155.79486 66357.318 16000 294.30079 -13287.804 0 -13135.676 772.00415 66310.698 Loop time of 12.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 6.726 ns/day, 3.568 hours/ns, 77.849 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.484 | 12.484 | 12.484 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024238 | 0.024238 | 0.024238 | 0.0 | 0.19 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.29545 | 0.29545 | 0.29545 | 0.0 | 2.30 Other | | 0.04153 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300987 ave 300987 max 300987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300987 Ave neighs/atom = 75.2468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.308377988883, Press = 2.17965819143681 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 294.30079 -13287.804 0 -13135.676 772.00415 66310.698 17000 295.48094 -13291.711 0 -13138.973 1834.8723 66208.45 Loop time of 10.8481 on 1 procs for 1000 steps with 4000 atoms Performance: 7.965 ns/day, 3.013 hours/ns, 92.182 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.571 | 10.571 | 10.571 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054806 | 0.054806 | 0.054806 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20191 | 0.20191 | 0.20191 | 0.0 | 1.86 Other | | 0.0203 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300931 ave 300931 max 300931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300931 Ave neighs/atom = 75.2327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481695891667, Press = 3.67904145125302 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 295.48094 -13291.711 0 -13138.973 1834.8723 66208.45 18000 299.85539 -13287.732 0 -13132.733 996.28725 66291.796 Loop time of 11.7666 on 1 procs for 1000 steps with 4000 atoms Performance: 7.343 ns/day, 3.269 hours/ns, 84.986 timesteps/s 60.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042024 | 0.042024 | 0.042024 | 0.0 | 0.36 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17869 | 0.17869 | 0.17869 | 0.0 | 1.52 Other | | 0.01699 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302777 ave 302777 max 302777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302777 Ave neighs/atom = 75.6942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.502445997396, Press = -0.0496894083716484 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 299.85539 -13287.732 0 -13132.733 996.28725 66291.796 19000 296.37038 -13290.528 0 -13137.331 868.28859 66284.709 Loop time of 10.7695 on 1 procs for 1000 steps with 4000 atoms Performance: 8.023 ns/day, 2.992 hours/ns, 92.855 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 | 10.52 | 10.52 | 10.52 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023943 | 0.023943 | 0.023943 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19222 | 0.19222 | 0.19222 | 0.0 | 1.78 Other | | 0.03324 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 301113 ave 301113 max 301113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301113 Ave neighs/atom = 75.2782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.491376621835, Press = -1.06202117436143 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 296.37038 -13290.528 0 -13137.331 868.28859 66284.709 20000 288.94492 -13288.185 0 -13138.826 547.51678 66331.142 Loop time of 9.85692 on 1 procs for 1000 steps with 4000 atoms Performance: 8.765 ns/day, 2.738 hours/ns, 101.452 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 | 9.6447 | 9.6447 | 9.6447 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024761 | 0.024761 | 0.024761 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17012 | 0.17012 | 0.17012 | 0.0 | 1.73 Other | | 0.01736 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 301877 ave 301877 max 301877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301877 Ave neighs/atom = 75.4693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.49224289549, Press = -1.32748372600791 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 288.94492 -13288.185 0 -13138.826 547.51678 66331.142 21000 294.54633 -13291.755 0 -13139.501 255.98177 66334.063 Loop time of 10.2302 on 1 procs for 1000 steps with 4000 atoms Performance: 8.446 ns/day, 2.842 hours/ns, 97.750 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9875 | 9.9875 | 9.9875 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025129 | 0.025129 | 0.025129 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19989 | 0.19989 | 0.19989 | 0.0 | 1.95 Other | | 0.01766 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 301179 ave 301179 max 301179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301179 Ave neighs/atom = 75.2947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.493753009107, Press = -0.638675747611029 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 294.54633 -13291.755 0 -13139.501 255.98177 66334.063 22000 295.74208 -13286.422 0 -13133.549 764.63497 66329.468 Loop time of 9.40576 on 1 procs for 1000 steps with 4000 atoms Performance: 9.186 ns/day, 2.613 hours/ns, 106.318 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1872 | 9.1872 | 9.1872 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039408 | 0.039408 | 0.039408 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16179 | 0.16179 | 0.16179 | 0.0 | 1.72 Other | | 0.01738 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 301279 ave 301279 max 301279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301279 Ave neighs/atom = 75.3197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.618331653851, Press = -2.04815193863307 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 295.74208 -13286.422 0 -13133.549 764.63497 66329.468 23000 291.82329 -13287.602 0 -13136.756 220.08488 66364.156 Loop time of 8.01457 on 1 procs for 1000 steps with 4000 atoms Performance: 10.780 ns/day, 2.226 hours/ns, 124.773 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 | 7.8485 | 7.8485 | 7.8485 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023809 | 0.023809 | 0.023809 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12536 | 0.12536 | 0.12536 | 0.0 | 1.56 Other | | 0.01687 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 301558 ave 301558 max 301558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 301558 Ave neighs/atom = 75.3895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.544725766891, Press = -3.15198449287294 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 291.82329 -13287.602 0 -13136.756 220.08488 66364.156 24000 286.16859 -13293.286 0 -13145.362 -599.89393 66385.401 Loop time of 8.15745 on 1 procs for 1000 steps with 4000 atoms Performance: 10.592 ns/day, 2.266 hours/ns, 122.587 timesteps/s 83.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9681 | 7.9681 | 7.9681 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13717 | 0.13717 | 0.13717 | 0.0 | 1.68 Other | | 0.02905 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300880 ave 300880 max 300880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300880 Ave neighs/atom = 75.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436358734454, Press = -1.86725772920346 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 286.16859 -13293.286 0 -13145.362 -599.89393 66385.401 25000 298.408 -13291 0 -13136.75 -1101.5338 66448.728 Loop time of 9.33831 on 1 procs for 1000 steps with 4000 atoms Performance: 9.252 ns/day, 2.594 hours/ns, 107.086 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1333 | 9.1333 | 9.1333 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025022 | 0.025020 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13624 | 0.13624 | 0.13624 | 0.0 | 1.62 Other | | 0.01729 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304248 ave 304248 max 304248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304248 Ave neighs/atom = 76.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.534696890552, Press = 0.883032855030067 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 247.31132 -13311.075 0 -13183.237 1418.0873 66099.23 26000 254.18476 -13308.291 0 -13176.9 -158.71081 66243.621 Loop time of 8.83482 on 1 procs for 1000 steps with 4000 atoms Performance: 9.779 ns/day, 2.454 hours/ns, 113.188 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 | 8.6276 | 8.6276 | 8.6276 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023683 | 0.023683 | 0.023683 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1663 | 0.1663 | 0.1663 | 0.0 | 1.88 Other | | 0.01726 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305877 ave 305877 max 305877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305877 Ave neighs/atom = 76.4693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.544292271444, Press = 3.49374839808954 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 254.18476 -13308.291 0 -13176.9 -158.71081 66243.621 27000 256.93494 -13313.161 0 -13180.348 -761.64336 66280.964 Loop time of 10.7351 on 1 procs for 1000 steps with 4000 atoms Performance: 8.048 ns/day, 2.982 hours/ns, 93.152 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.536 | 10.536 | 10.536 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024453 | 0.024453 | 0.024453 | 0.0 | 0.23 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15686 | 0.15686 | 0.15686 | 0.0 | 1.46 Other | | 0.01737 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304089 ave 304089 max 304089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304089 Ave neighs/atom = 76.0222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.646553779896, Press = 0.515418743258601 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 256.93494 -13313.161 0 -13180.348 -761.64336 66280.964 28000 261.03892 -13309.307 0 -13174.373 361.03657 66223.124 Loop time of 9.19202 on 1 procs for 1000 steps with 4000 atoms Performance: 9.399 ns/day, 2.553 hours/ns, 108.790 timesteps/s 76.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9881 | 8.9881 | 8.9881 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02339 | 0.02339 | 0.02339 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16359 | 0.16359 | 0.16359 | 0.0 | 1.78 Other | | 0.0169 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304479 ave 304479 max 304479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304479 Ave neighs/atom = 76.1197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.700547968876, Press = 1.1093640276733 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 261.03892 -13309.307 0 -13174.373 361.03657 66223.124 29000 253.40905 -13310.906 0 -13179.916 -509.7569 66260.425 Loop time of 8.90291 on 1 procs for 1000 steps with 4000 atoms Performance: 9.705 ns/day, 2.473 hours/ns, 112.323 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 | 8.6723 | 8.6723 | 8.6723 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033058 | 0.033058 | 0.033058 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1803 | 0.1803 | 0.1803 | 0.0 | 2.03 Other | | 0.01721 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304837 ave 304837 max 304837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304837 Ave neighs/atom = 76.2092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.782851092826, Press = 1.07760479547309 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 253.40905 -13310.906 0 -13179.916 -509.7569 66260.425 30000 251.61271 -13307.651 0 -13177.589 419.13183 66200.094 Loop time of 8.52122 on 1 procs for 1000 steps with 4000 atoms Performance: 10.139 ns/day, 2.367 hours/ns, 117.354 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3438 | 8.3438 | 8.3438 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024308 | 0.024308 | 0.024308 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13606 | 0.13606 | 0.13606 | 0.0 | 1.60 Other | | 0.01701 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304300 ave 304300 max 304300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304300 Ave neighs/atom = 76.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.794298514536, Press = -0.278504526450754 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 251.61271 -13307.651 0 -13177.589 419.13183 66200.094 31000 253.53376 -13310.92 0 -13179.866 1089.0898 66129.848 Loop time of 8.93074 on 1 procs for 1000 steps with 4000 atoms Performance: 9.674 ns/day, 2.481 hours/ns, 111.973 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7313 | 8.7313 | 8.7313 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022814 | 0.022814 | 0.022814 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14778 | 0.14778 | 0.14778 | 0.0 | 1.65 Other | | 0.02886 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304521 ave 304521 max 304521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304521 Ave neighs/atom = 76.1303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.787146728636, Press = 2.18144432081105 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.53376 -13310.92 0 -13179.866 1089.0898 66129.848 32000 254.53832 -13309.639 0 -13178.065 -841.75496 66301.109 Loop time of 8.6434 on 1 procs for 1000 steps with 4000 atoms Performance: 9.996 ns/day, 2.401 hours/ns, 115.695 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4538 | 8.4538 | 8.4538 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022985 | 0.022985 | 0.022985 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 1.74 Other | | 0.01655 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305346 ave 305346 max 305346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305346 Ave neighs/atom = 76.3365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.801194965988, Press = 1.18325209366914 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 254.53832 -13309.639 0 -13178.065 -841.75496 66301.109 33000 253.4956 -13309.467 0 -13178.432 -111.00609 66244.336 Loop time of 9.24042 on 1 procs for 1000 steps with 4000 atoms Performance: 9.350 ns/day, 2.567 hours/ns, 108.220 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0037 | 9.0037 | 9.0037 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03519 | 0.03519 | 0.03519 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15383 | 0.15383 | 0.15383 | 0.0 | 1.66 Other | | 0.04773 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303949 ave 303949 max 303949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303949 Ave neighs/atom = 75.9873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.793650887479, Press = 0.315444843281622 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 253.4956 -13309.467 0 -13178.432 -111.00609 66244.336 34000 253.40827 -13311.383 0 -13180.394 879.9436 66153.687 Loop time of 6.9867 on 1 procs for 1000 steps with 4000 atoms Performance: 12.366 ns/day, 1.941 hours/ns, 143.129 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 | 6.8347 | 6.8347 | 6.8347 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022003 | 0.022003 | 0.022003 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11377 | 0.11377 | 0.11377 | 0.0 | 1.63 Other | | 0.01624 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304568 ave 304568 max 304568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304568 Ave neighs/atom = 76.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.773089401372, Press = 0.951246260930717 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 253.40827 -13311.383 0 -13180.394 879.9436 66153.687 35000 254.18509 -13309.752 0 -13178.361 -654.4563 66285.291 Loop time of 7.19601 on 1 procs for 1000 steps with 4000 atoms Performance: 12.007 ns/day, 1.999 hours/ns, 138.966 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 | 7.0322 | 7.0322 | 7.0322 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022075 | 0.022075 | 0.022075 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11323 | 0.11323 | 0.11323 | 0.0 | 1.57 Other | | 0.02849 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305824 ave 305824 max 305824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305824 Ave neighs/atom = 76.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.731919323595, Press = 1.56144437278624 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 254.18509 -13309.752 0 -13178.361 -654.4563 66285.291 36000 254.02835 -13312.964 0 -13181.654 -987.13566 66290.657 Loop time of 7.44117 on 1 procs for 1000 steps with 4000 atoms Performance: 11.611 ns/day, 2.067 hours/ns, 134.388 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 | 7.2609 | 7.2609 | 7.2609 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036007 | 0.036007 | 0.036007 | 0.0 | 0.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12804 | 0.12804 | 0.12804 | 0.0 | 1.72 Other | | 0.01623 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303877 ave 303877 max 303877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303877 Ave neighs/atom = 75.9693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.735256762851, Press = -0.178163915194428 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 254.02835 -13312.964 0 -13181.654 -987.13566 66290.657 37000 247.23946 -13306.197 0 -13178.396 563.73725 66194.434 Loop time of 7.08413 on 1 procs for 1000 steps with 4000 atoms Performance: 12.196 ns/day, 1.968 hours/ns, 141.161 timesteps/s 92.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9356 | 6.9356 | 6.9356 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11084 | 0.11084 | 0.11084 | 0.0 | 1.56 Other | | 0.01609 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304635 ave 304635 max 304635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304635 Ave neighs/atom = 76.1587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.796256575878, Press = 0.64281561379146 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 247.23946 -13306.197 0 -13178.396 563.73725 66194.434 38000 252.86966 -13311.64 0 -13180.929 -471.8648 66258.112 Loop time of 8.16596 on 1 procs for 1000 steps with 4000 atoms Performance: 10.581 ns/day, 2.268 hours/ns, 122.460 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 | 7.9723 | 7.9723 | 7.9723 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024388 | 0.024388 | 0.024388 | 0.0 | 0.30 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.15219 | 0.15219 | 0.15219 | 0.0 | 1.86 Other | | 0.01709 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304524 ave 304524 max 304524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304524 Ave neighs/atom = 76.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.801309840163, Press = 0.638993902831448 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 252.86966 -13311.64 0 -13180.929 -471.8648 66258.112 39000 252.68371 -13313.607 0 -13182.992 166.92961 66192.145 Loop time of 7.7951 on 1 procs for 1000 steps with 4000 atoms Performance: 11.084 ns/day, 2.165 hours/ns, 128.286 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 | 7.5919 | 7.5919 | 7.5919 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16326 | 0.16326 | 0.16326 | 0.0 | 2.09 Other | | 0.01673 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304901 ave 304901 max 304901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304901 Ave neighs/atom = 76.2253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808563678747, Press = 0.276960657462611 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 252.68371 -13313.607 0 -13182.992 166.92961 66192.145 40000 247.72761 -13306.784 0 -13178.731 593.10337 66191.987 Loop time of 8.85776 on 1 procs for 1000 steps with 4000 atoms Performance: 9.754 ns/day, 2.460 hours/ns, 112.895 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.631 | 8.631 | 8.631 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040652 | 0.040652 | 0.040652 | 0.0 | 0.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16872 | 0.16872 | 0.16872 | 0.0 | 1.90 Other | | 0.01738 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305744 ave 305744 max 305744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305744 Ave neighs/atom = 76.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.771807232622, Press = 1.20875961558646 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 247.72761 -13306.784 0 -13178.731 593.10337 66191.987 41000 244.72616 -13308.499 0 -13181.998 -501.02246 66276.582 Loop time of 7.08973 on 1 procs for 1000 steps with 4000 atoms Performance: 12.187 ns/day, 1.969 hours/ns, 141.049 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 | 6.9255 | 6.9255 | 6.9255 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12608 | 0.12608 | 0.12608 | 0.0 | 1.78 Other | | 0.01635 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304899 ave 304899 max 304899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304899 Ave neighs/atom = 76.2248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.773203978582, Press = 0.982330897818117 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 244.72616 -13308.499 0 -13181.998 -501.02246 66276.582 42000 250.63527 -13308.681 0 -13179.124 -101.46985 66250.897 Loop time of 8.25979 on 1 procs for 1000 steps with 4000 atoms Performance: 10.460 ns/day, 2.294 hours/ns, 121.068 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 | 8.078 | 8.078 | 8.078 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02219 | 0.02219 | 0.02219 | 0.0 | 0.27 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.12693 | 0.12693 | 0.12693 | 0.0 | 1.54 Other | | 0.03261 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304200 ave 304200 max 304200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304200 Ave neighs/atom = 76.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.739202222231, Press = -0.272006740144923 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 250.63527 -13308.681 0 -13179.124 -101.46985 66250.897 43000 251.32768 -13313.336 0 -13183.422 846.98731 66148.632 Loop time of 7.4327 on 1 procs for 1000 steps with 4000 atoms Performance: 11.624 ns/day, 2.065 hours/ns, 134.541 timesteps/s 89.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2699 | 7.2699 | 7.2699 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031823 | 0.031823 | 0.031823 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11443 | 0.11443 | 0.11443 | 0.0 | 1.54 Other | | 0.01648 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304357 ave 304357 max 304357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304357 Ave neighs/atom = 76.0893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.729812172473, Press = 0.761082504305681 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 251.32768 -13313.336 0 -13183.422 846.98731 66148.632 44000 250.2099 -13307.838 0 -13178.502 -50.260272 66248.143 Loop time of 9.17363 on 1 procs for 1000 steps with 4000 atoms Performance: 9.418 ns/day, 2.548 hours/ns, 109.008 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 | 8.9086 | 8.9086 | 8.9086 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047657 | 0.047657 | 0.047657 | 0.0 | 0.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18094 | 0.18094 | 0.18094 | 0.0 | 1.97 Other | | 0.03639 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306218 ave 306218 max 306218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306218 Ave neighs/atom = 76.5545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.70143964029, Press = 0.866812440968374 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 250.2099 -13307.838 0 -13178.502 -50.260272 66248.143 45000 247.47825 -13310.562 0 -13182.638 69.443302 66226.187 Loop time of 8.45856 on 1 procs for 1000 steps with 4000 atoms Performance: 10.215 ns/day, 2.350 hours/ns, 118.223 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2696 | 8.2696 | 8.2696 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038319 | 0.038319 | 0.038319 | 0.0 | 0.45 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13423 | 0.13423 | 0.13423 | 0.0 | 1.59 Other | | 0.01639 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304075 ave 304075 max 304075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304075 Ave neighs/atom = 76.0187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.686422358676, Press = 0.468078979724899 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 247.47825 -13310.562 0 -13182.638 69.443302 66226.187 46000 252.04169 -13311.476 0 -13181.193 -81.586657 66227.807 Loop time of 7.39376 on 1 procs for 1000 steps with 4000 atoms Performance: 11.686 ns/day, 2.054 hours/ns, 135.249 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 | 7.1929 | 7.1929 | 7.1929 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023571 | 0.023571 | 0.023571 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15992 | 0.15992 | 0.15992 | 0.0 | 2.16 Other | | 0.01737 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304453 ave 304453 max 304453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304453 Ave neighs/atom = 76.1132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.700683640638, Press = 0.307299134921527 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 252.04169 -13311.476 0 -13181.193 -81.586657 66227.807 47000 252.91848 -13309.843 0 -13179.106 442.3193 66192.612 Loop time of 6.8684 on 1 procs for 1000 steps with 4000 atoms Performance: 12.579 ns/day, 1.908 hours/ns, 145.594 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.717 | 6.717 | 6.717 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021953 | 0.021953 | 0.021953 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11309 | 0.11309 | 0.11309 | 0.0 | 1.65 Other | | 0.01631 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305022 ave 305022 max 305022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305022 Ave neighs/atom = 76.2555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.66898200707, Press = 0.219863570121247 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 252.91848 -13309.843 0 -13179.106 442.3193 66192.612 48000 249.67406 -13313.383 0 -13184.324 -175.48622 66222.3 Loop time of 7.55398 on 1 procs for 1000 steps with 4000 atoms Performance: 11.438 ns/day, 2.098 hours/ns, 132.381 timesteps/s 92.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3653 | 7.3653 | 7.3653 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 1.97 Other | | 0.01693 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304973 ave 304973 max 304973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304973 Ave neighs/atom = 76.2433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.658444103601, Press = 1.08198336728108 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 249.67406 -13313.383 0 -13184.324 -175.48622 66222.3 49000 257.19933 -13310.574 0 -13177.624 -851.81537 66305.114 Loop time of 8.61067 on 1 procs for 1000 steps with 4000 atoms Performance: 10.034 ns/day, 2.392 hours/ns, 116.135 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 | 8.3999 | 8.3999 | 8.3999 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02514 | 0.02514 | 0.02514 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 1.77 Other | | 0.0332 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305028 ave 305028 max 305028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305028 Ave neighs/atom = 76.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.637268707587, Press = 0.101024606885213 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 257.19933 -13310.574 0 -13177.624 -851.81537 66305.114 50000 256.64487 -13309.386 0 -13176.723 727.58826 66168.702 Loop time of 8.10584 on 1 procs for 1000 steps with 4000 atoms Performance: 10.659 ns/day, 2.252 hours/ns, 123.368 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 | 7.9128 | 7.9128 | 7.9128 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15372 | 0.15372 | 0.15372 | 0.0 | 1.90 Other | | 0.01674 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303975 ave 303975 max 303975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303975 Ave neighs/atom = 75.9938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.63849276761, Press = 0.500161759104329 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 256.64487 -13309.386 0 -13176.723 727.58826 66168.702 51000 254.61196 -13311.751 0 -13180.139 -390.40021 66251.203 Loop time of 6.88804 on 1 procs for 1000 steps with 4000 atoms Performance: 12.543 ns/day, 1.913 hours/ns, 145.179 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 | 6.7371 | 6.7371 | 6.7371 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11272 | 0.11272 | 0.11272 | 0.0 | 1.64 Other | | 0.0165 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304700 ave 304700 max 304700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304700 Ave neighs/atom = 76.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.689976735033, Press = 1.14144170574742 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 254.61196 -13311.751 0 -13180.139 -390.40021 66251.203 52000 253.60809 -13308.479 0 -13177.386 -788.3433 66296.691 Loop time of 7.92376 on 1 procs for 1000 steps with 4000 atoms Performance: 10.904 ns/day, 2.201 hours/ns, 126.203 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.741 | 7.741 | 7.741 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034301 | 0.034301 | 0.034301 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13258 | 0.13258 | 0.13258 | 0.0 | 1.67 Other | | 0.01581 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304917 ave 304917 max 304917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304917 Ave neighs/atom = 76.2292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.714215119413, Press = -0.372556452433935 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 253.60809 -13308.479 0 -13177.386 -788.3433 66296.691 53000 247.61593 -13309.505 0 -13181.51 1142.1993 66135.989 Loop time of 7.70839 on 1 procs for 1000 steps with 4000 atoms Performance: 11.209 ns/day, 2.141 hours/ns, 129.729 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 | 7.5047 | 7.5047 | 7.5047 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038118 | 0.038118 | 0.038118 | 0.0 | 0.49 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 1.94 Other | | 0.0163 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303565 ave 303565 max 303565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303565 Ave neighs/atom = 75.8912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.729612467429, Press = 0.230255461282171 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 247.61593 -13309.505 0 -13181.51 1142.1993 66135.989 54000 257.40237 -13311.312 0 -13178.258 -47.381447 66232.191 Loop time of 7.70419 on 1 procs for 1000 steps with 4000 atoms Performance: 11.215 ns/day, 2.140 hours/ns, 129.799 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5472 | 7.5472 | 7.5472 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1173 | 0.1173 | 0.1173 | 0.0 | 1.52 Other | | 0.01696 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306060 ave 306060 max 306060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306060 Ave neighs/atom = 76.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.73260355841, Press = 0.745846371151799 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 257.40237 -13311.312 0 -13178.258 -47.381447 66232.191 55000 252.7107 -13310.919 0 -13180.29 -628.08679 66282.204 Loop time of 8.26008 on 1 procs for 1000 steps with 4000 atoms Performance: 10.460 ns/day, 2.294 hours/ns, 121.064 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 | 8.047 | 8.047 | 8.047 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023108 | 0.023108 | 0.023108 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17329 | 0.17329 | 0.17329 | 0.0 | 2.10 Other | | 0.01665 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304833 ave 304833 max 304833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304833 Ave neighs/atom = 76.2083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.705943828773, Press = 0.372249785159662 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 252.7107 -13310.919 0 -13180.29 -628.08679 66282.204 56000 250.79536 -13309.887 0 -13180.248 141.89553 66224.113 Loop time of 7.3073 on 1 procs for 1000 steps with 4000 atoms Performance: 11.824 ns/day, 2.030 hours/ns, 136.849 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 | 7.1167 | 7.1167 | 7.1167 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037846 | 0.037846 | 0.037846 | 0.0 | 0.52 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13654 | 0.13654 | 0.13654 | 0.0 | 1.87 Other | | 0.01622 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304311 ave 304311 max 304311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304311 Ave neighs/atom = 76.0777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.708712929102, Press = -0.0211572045918087 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 250.79536 -13309.887 0 -13180.248 141.89553 66224.113 57000 256.32049 -13308.117 0 -13175.622 946.93519 66160.582 Loop time of 6.23643 on 1 procs for 1000 steps with 4000 atoms Performance: 13.854 ns/day, 1.732 hours/ns, 160.348 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 | 6.0994 | 6.0994 | 6.0994 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02005 | 0.02005 | 0.02005 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10172 | 0.10172 | 0.10172 | 0.0 | 1.63 Other | | 0.01529 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305006 ave 305006 max 305006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305006 Ave neighs/atom = 76.2515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.720650125408, Press = 0.449319787085662 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 256.32049 -13308.117 0 -13175.622 946.93519 66160.582 58000 256.02647 -13314.52 0 -13182.177 -1044.5919 66299.489 Loop time of 6.30701 on 1 procs for 1000 steps with 4000 atoms Performance: 13.699 ns/day, 1.752 hours/ns, 158.554 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 | 6.1681 | 6.1681 | 6.1681 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10265 | 0.10265 | 0.10265 | 0.0 | 1.63 Other | | 0.01544 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304908 ave 304908 max 304908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304908 Ave neighs/atom = 76.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.733571759661, Press = 1.02829381002382 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 256.02647 -13314.52 0 -13182.177 -1044.5919 66299.489 59000 255.18561 -13309.249 0 -13177.341 -1477.1529 66356.341 Loop time of 6.77149 on 1 procs for 1000 steps with 4000 atoms Performance: 12.759 ns/day, 1.881 hours/ns, 147.678 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 | 6.6226 | 6.6226 | 6.6226 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022133 | 0.022133 | 0.022133 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11061 | 0.11061 | 0.11061 | 0.0 | 1.63 Other | | 0.01616 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304813 ave 304813 max 304813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304813 Ave neighs/atom = 76.2032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.727942867051, Press = -0.433376199800882 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 255.18561 -13309.249 0 -13177.341 -1477.1529 66356.341 60000 252.73011 -13312.102 0 -13181.463 795.87305 66153.917 Loop time of 6.5539 on 1 procs for 1000 steps with 4000 atoms Performance: 13.183 ns/day, 1.821 hours/ns, 152.581 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 | 6.4087 | 6.4087 | 6.4087 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021274 | 0.021274 | 0.021274 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10808 | 0.10808 | 0.10808 | 0.0 | 1.65 Other | | 0.01584 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303037 ave 303037 max 303037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303037 Ave neighs/atom = 75.7592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.710732066686, Press = 0.281843957005849 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 252.73011 -13312.102 0 -13181.463 795.87305 66153.917 61000 252.95518 -13311.776 0 -13181.021 -184.54463 66230.147 Loop time of 6.40121 on 1 procs for 1000 steps with 4000 atoms Performance: 13.497 ns/day, 1.778 hours/ns, 156.220 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 | 6.2585 | 6.2585 | 6.2585 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02097 | 0.02097 | 0.02097 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10594 | 0.10594 | 0.10594 | 0.0 | 1.65 Other | | 0.01577 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305914 ave 305914 max 305914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305914 Ave neighs/atom = 76.4785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.711641289881, Press = 0.877112653500504 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 252.95518 -13311.776 0 -13181.021 -184.54463 66230.147 62000 256.70584 -13309.119 0 -13176.425 -807.85191 66302.148 Loop time of 6.33189 on 1 procs for 1000 steps with 4000 atoms Performance: 13.645 ns/day, 1.759 hours/ns, 157.931 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 | 6.1934 | 6.1934 | 6.1934 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020107 | 0.020107 | 0.020107 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10291 | 0.10291 | 0.10291 | 0.0 | 1.63 Other | | 0.01543 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304403 ave 304403 max 304403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304403 Ave neighs/atom = 76.1008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.719251882879, Press = 0.273775428980312 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 256.70584 -13309.119 0 -13176.425 -807.85191 66302.148 63000 253.44823 -13311.992 0 -13180.982 -61.192387 66230.623 Loop time of 6.6551 on 1 procs for 1000 steps with 4000 atoms Performance: 12.983 ns/day, 1.849 hours/ns, 150.261 timesteps/s 96.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4964 | 6.4964 | 6.4964 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021007 | 0.021007 | 0.021007 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12207 | 0.12207 | 0.12207 | 0.0 | 1.83 Other | | 0.01561 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303458 ave 303458 max 303458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303458 Ave neighs/atom = 75.8645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.744607131881, Press = 0.236448403400285 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 253.44823 -13311.992 0 -13180.982 -61.192387 66230.623 64000 256.63045 -13309.701 0 -13177.046 906.98013 66159.974 Loop time of 8.11445 on 1 procs for 1000 steps with 4000 atoms Performance: 10.648 ns/day, 2.254 hours/ns, 123.237 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 | 7.9544 | 7.9544 | 7.9544 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023526 | 0.023526 | 0.023526 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12014 | 0.12014 | 0.12014 | 0.0 | 1.48 Other | | 0.01638 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305205 ave 305205 max 305205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305205 Ave neighs/atom = 76.3012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.753876814272, Press = 0.590587263476523 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 256.63045 -13309.701 0 -13177.046 906.98013 66159.974 65000 243.88523 -13311.921 0 -13185.854 -721.12586 66276.941 Loop time of 7.32012 on 1 procs for 1000 steps with 4000 atoms Performance: 11.803 ns/day, 2.033 hours/ns, 136.610 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 | 7.1595 | 7.1595 | 7.1595 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02309 | 0.02309 | 0.02309 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 1.66 Other | | 0.01604 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305111 ave 305111 max 305111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305111 Ave neighs/atom = 76.2777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.752376296745, Press = 0.966301805777592 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 243.88523 -13311.921 0 -13185.854 -721.12586 66276.941 66000 257.61061 -13310.114 0 -13176.952 -630.86342 66287.25 Loop time of 6.66816 on 1 procs for 1000 steps with 4000 atoms Performance: 12.957 ns/day, 1.852 hours/ns, 149.966 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 | 6.5187 | 6.5187 | 6.5187 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021777 | 0.021777 | 0.021777 | 0.0 | 0.33 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.11237 | 0.11237 | 0.11237 | 0.0 | 1.69 Other | | 0.01529 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304578 ave 304578 max 304578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304578 Ave neighs/atom = 76.1445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.739739851833, Press = -0.256289464488006 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 257.61061 -13310.114 0 -13176.952 -630.86342 66287.25 67000 254.25173 -13312.537 0 -13181.111 349.56795 66183.863 Loop time of 6.74389 on 1 procs for 1000 steps with 4000 atoms Performance: 12.812 ns/day, 1.873 hours/ns, 148.282 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5923 | 6.5923 | 6.5923 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022778 | 0.022778 | 0.022778 | 0.0 | 0.34 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11316 | 0.11316 | 0.11316 | 0.0 | 1.68 Other | | 0.01566 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304182 ave 304182 max 304182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304182 Ave neighs/atom = 76.0455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.749805343647, Press = 0.396933488725687 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 254.25173 -13312.537 0 -13181.111 349.56795 66183.863 68000 252.30203 -13311.995 0 -13181.578 -75.456271 66224.494 Loop time of 6.93729 on 1 procs for 1000 steps with 4000 atoms Performance: 12.454 ns/day, 1.927 hours/ns, 144.149 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 | 6.7799 | 6.7799 | 6.7799 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11836 | 0.11836 | 0.11836 | 0.0 | 1.71 Other | | 0.01631 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305467 ave 305467 max 305467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305467 Ave neighs/atom = 76.3667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.759403367382, Press = 0.609302339098902 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 252.30203 -13311.995 0 -13181.578 -75.456271 66224.494 69000 255.95173 -13309.351 0 -13177.046 237.22072 66218.634 Loop time of 6.64197 on 1 procs for 1000 steps with 4000 atoms Performance: 13.008 ns/day, 1.845 hours/ns, 150.558 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 | 6.4935 | 6.4935 | 6.4935 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11079 | 0.11079 | 0.11079 | 0.0 | 1.67 Other | | 0.01576 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304540 ave 304540 max 304540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304540 Ave neighs/atom = 76.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.773059417449, Press = 0.358195444209506 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 255.95173 -13309.351 0 -13177.046 237.22072 66218.634 70000 254.54219 -13310.453 0 -13178.877 -82.375136 66237.376 Loop time of 6.66498 on 1 procs for 1000 steps with 4000 atoms Performance: 12.963 ns/day, 1.851 hours/ns, 150.038 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 | 6.5152 | 6.5152 | 6.5152 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0219 | 0.0219 | 0.0219 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11155 | 0.11155 | 0.11155 | 0.0 | 1.67 Other | | 0.01629 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304720 ave 304720 max 304720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304720 Ave neighs/atom = 76.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.790403769525, Press = 0.44089027762324 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 254.54219 -13310.453 0 -13178.877 -82.375136 66237.376 71000 249.386 -13307.239 0 -13178.328 -583.21944 66289.526 Loop time of 6.6294 on 1 procs for 1000 steps with 4000 atoms Performance: 13.033 ns/day, 1.842 hours/ns, 150.843 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 | 6.4791 | 6.4791 | 6.4791 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11237 | 0.11237 | 0.11237 | 0.0 | 1.70 Other | | 0.01607 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304630 ave 304630 max 304630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304630 Ave neighs/atom = 76.1575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.821784720921, Press = 0.308781433286196 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 249.386 -13307.239 0 -13178.328 -583.21944 66289.526 72000 251.15671 -13307.583 0 -13177.757 264.52377 66220.385 Loop time of 6.72196 on 1 procs for 1000 steps with 4000 atoms Performance: 12.853 ns/day, 1.867 hours/ns, 148.766 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 | 6.5693 | 6.5693 | 6.5693 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022265 | 0.022265 | 0.022265 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11428 | 0.11428 | 0.11428 | 0.0 | 1.70 Other | | 0.01612 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303775 ave 303775 max 303775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303775 Ave neighs/atom = 75.9437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.815900652682, Press = -0.0454306256072804 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 251.15671 -13307.583 0 -13177.757 264.52377 66220.385 73000 251.5046 -13313.365 0 -13183.359 1131.8069 66119.562 Loop time of 6.70067 on 1 procs for 1000 steps with 4000 atoms Performance: 12.894 ns/day, 1.861 hours/ns, 149.239 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 | 6.5499 | 6.5499 | 6.5499 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022205 | 0.022205 | 0.022205 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1124 | 0.1124 | 0.1124 | 0.0 | 1.68 Other | | 0.01619 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304394 ave 304394 max 304394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304394 Ave neighs/atom = 76.0985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.806785351075, Press = 0.742240087462926 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 251.5046 -13313.365 0 -13183.359 1131.8069 66119.562 74000 254.21677 -13310.892 0 -13179.485 -731.94849 66281.2 Loop time of 6.70261 on 1 procs for 1000 steps with 4000 atoms Performance: 12.890 ns/day, 1.862 hours/ns, 149.196 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 | 6.5508 | 6.5508 | 6.5508 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11325 | 0.11325 | 0.11325 | 0.0 | 1.69 Other | | 0.01633 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306108 ave 306108 max 306108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306108 Ave neighs/atom = 76.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.799876357926, Press = 0.503339251408574 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 254.21677 -13310.892 0 -13179.485 -731.94849 66281.2 75000 256.31718 -13307.586 0 -13175.092 -347.03698 66270.073 Loop time of 6.75829 on 1 procs for 1000 steps with 4000 atoms Performance: 12.784 ns/day, 1.877 hours/ns, 147.966 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 | 6.606 | 6.606 | 6.606 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11394 | 0.11394 | 0.11394 | 0.0 | 1.69 Other | | 0.0162 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304250 ave 304250 max 304250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304250 Ave neighs/atom = 76.0625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.794970118849, Press = 0.224888018047129 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 256.31718 -13307.586 0 -13175.092 -347.03698 66270.073 76000 251.99728 -13310.568 0 -13180.308 397.78605 66185.291 Loop time of 6.74903 on 1 procs for 1000 steps with 4000 atoms Performance: 12.802 ns/day, 1.875 hours/ns, 148.169 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 | 6.5956 | 6.5956 | 6.5956 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022321 | 0.022321 | 0.022321 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11476 | 0.11476 | 0.11476 | 0.0 | 1.70 Other | | 0.01636 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303691 ave 303691 max 303691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303691 Ave neighs/atom = 75.9227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.816450961238, Press = 0.313201214257906 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 251.99728 -13310.568 0 -13180.308 397.78605 66185.291 77000 257.73659 -13310.05 0 -13176.823 365.07833 66203.079 Loop time of 6.66669 on 1 procs for 1000 steps with 4000 atoms Performance: 12.960 ns/day, 1.852 hours/ns, 149.999 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 | 6.5164 | 6.5164 | 6.5164 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021944 | 0.021944 | 0.021944 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11202 | 0.11202 | 0.11202 | 0.0 | 1.68 Other | | 0.01628 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304605 ave 304605 max 304605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304605 Ave neighs/atom = 76.1513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820129634984, Press = 0.546458949989664 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 257.73659 -13310.05 0 -13176.823 365.07833 66203.079 78000 251.51691 -13310.832 0 -13180.82 -1181.9788 66319.223 Loop time of 6.64517 on 1 procs for 1000 steps with 4000 atoms Performance: 13.002 ns/day, 1.846 hours/ns, 150.485 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 | 6.4944 | 6.4944 | 6.4944 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02195 | 0.02195 | 0.02195 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11267 | 0.11267 | 0.11267 | 0.0 | 1.70 Other | | 0.01611 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304962 ave 304962 max 304962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304962 Ave neighs/atom = 76.2405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.823875535282, Press = 0.568040619435979 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 251.51691 -13310.832 0 -13180.82 -1181.9788 66319.223 79000 250.56084 -13309.111 0 -13179.594 -433.07578 66277.699 Loop time of 6.76785 on 1 procs for 1000 steps with 4000 atoms Performance: 12.766 ns/day, 1.880 hours/ns, 147.757 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 | 6.6134 | 6.6134 | 6.6134 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022566 | 0.022566 | 0.022566 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1153 | 0.1153 | 0.1153 | 0.0 | 1.70 Other | | 0.01656 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303839 ave 303839 max 303839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303839 Ave neighs/atom = 75.9597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.841664299948, Press = -0.246414042262251 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 250.56084 -13309.111 0 -13179.594 -433.07578 66277.699 80000 257.42577 -13311.511 0 -13178.445 789.27203 66147.97 Loop time of 6.75945 on 1 procs for 1000 steps with 4000 atoms Performance: 12.782 ns/day, 1.878 hours/ns, 147.941 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 | 6.6053 | 6.6053 | 6.6053 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022957 | 0.022957 | 0.022957 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1148 | 0.1148 | 0.1148 | 0.0 | 1.70 Other | | 0.01636 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304078 ave 304078 max 304078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304078 Ave neighs/atom = 76.0195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.845422992029, Press = 0.357896472535377 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 257.42577 -13311.511 0 -13178.445 789.27203 66147.97 81000 253.33508 -13309.5 0 -13178.549 -148.88389 66243.456 Loop time of 6.6848 on 1 procs for 1000 steps with 4000 atoms Performance: 12.925 ns/day, 1.857 hours/ns, 149.593 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 | 6.5342 | 6.5342 | 6.5342 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022127 | 0.022127 | 0.022127 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1123 | 0.1123 | 0.1123 | 0.0 | 1.68 Other | | 0.01619 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304629 ave 304629 max 304629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304629 Ave neighs/atom = 76.1573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877091833137, Press = 0.678137448702003 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 253.33508 -13309.5 0 -13178.549 -148.88389 66243.456 82000 255.66858 -13312.439 0 -13180.281 -1088.4867 66299.69 Loop time of 6.6948 on 1 procs for 1000 steps with 4000 atoms Performance: 12.906 ns/day, 1.860 hours/ns, 149.370 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 | 6.5437 | 6.5437 | 6.5437 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11281 | 0.11281 | 0.11281 | 0.0 | 1.69 Other | | 0.01629 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303768 ave 303768 max 303768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303768 Ave neighs/atom = 75.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893019834401, Press = 0.0997691576451043 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 255.66858 -13312.439 0 -13180.281 -1088.4867 66299.69 83000 254.47338 -13314.103 0 -13182.563 308.41891 66183.311 Loop time of 6.783 on 1 procs for 1000 steps with 4000 atoms Performance: 12.738 ns/day, 1.884 hours/ns, 147.427 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 | 6.6284 | 6.6284 | 6.6284 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022691 | 0.022691 | 0.022691 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11556 | 0.11556 | 0.11556 | 0.0 | 1.70 Other | | 0.01635 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303973 ave 303973 max 303973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303973 Ave neighs/atom = 75.9933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903228477443, Press = 0.221759978286372 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 254.47338 -13314.103 0 -13182.563 308.41891 66183.311 84000 253.53428 -13308.013 0 -13176.958 -201.24185 66246.542 Loop time of 6.68831 on 1 procs for 1000 steps with 4000 atoms Performance: 12.918 ns/day, 1.858 hours/ns, 149.514 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 | 6.5366 | 6.5366 | 6.5366 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022169 | 0.022169 | 0.022169 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1132 | 0.1132 | 0.1132 | 0.0 | 1.69 Other | | 0.0163 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305220 ave 305220 max 305220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305220 Ave neighs/atom = 76.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913561629138, Press = 0.380256693497968 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 253.53428 -13308.013 0 -13176.958 -201.24185 66246.542 85000 250.31428 -13309.702 0 -13180.312 162.88345 66218.409 Loop time of 6.80579 on 1 procs for 1000 steps with 4000 atoms Performance: 12.695 ns/day, 1.890 hours/ns, 146.934 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 | 6.6536 | 6.6536 | 6.6536 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022427 | 0.022427 | 0.022427 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11342 | 0.11342 | 0.11342 | 0.0 | 1.67 Other | | 0.01637 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303633 ave 303633 max 303633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303633 Ave neighs/atom = 75.9082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.91108587022, Press = 0.373729183217323 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 250.31428 -13309.702 0 -13180.312 162.88345 66218.409 86000 252.35385 -13311.092 0 -13180.648 -140.30552 66236.611 Loop time of 6.77205 on 1 procs for 1000 steps with 4000 atoms Performance: 12.758 ns/day, 1.881 hours/ns, 147.666 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 | 6.6165 | 6.6165 | 6.6165 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022658 | 0.022658 | 0.022658 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11626 | 0.11626 | 0.11626 | 0.0 | 1.72 Other | | 0.01661 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304323 ave 304323 max 304323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304323 Ave neighs/atom = 76.0807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916189310956, Press = 0.597269146571193 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 252.35385 -13311.092 0 -13180.648 -140.30552 66236.611 87000 253.58274 -13308.136 0 -13177.056 -1113.1434 66341.634 Loop time of 6.58683 on 1 procs for 1000 steps with 4000 atoms Performance: 13.117 ns/day, 1.830 hours/ns, 151.818 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4382 | 6.4382 | 6.4382 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023359 | 0.023359 | 0.023359 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10923 | 0.10923 | 0.10923 | 0.0 | 1.66 Other | | 0.01601 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304524 ave 304524 max 304524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304524 Ave neighs/atom = 76.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.925780418151, Press = -0.000654214477659517 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 253.58274 -13308.136 0 -13177.056 -1113.1434 66341.634 88000 251.55802 -13315.991 0 -13185.958 857.62239 66127.958 Loop time of 6.39721 on 1 procs for 1000 steps with 4000 atoms Performance: 13.506 ns/day, 1.777 hours/ns, 156.318 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 | 6.2449 | 6.2449 | 6.2449 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11597 | 0.11597 | 0.11597 | 0.0 | 1.81 Other | | 0.01552 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303440 ave 303440 max 303440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303440 Ave neighs/atom = 75.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914937555405, Press = 0.0540994054639128 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 251.55802 -13315.991 0 -13185.958 857.62239 66127.958 89000 253.21457 -13310.589 0 -13179.699 159.83615 66207.938 Loop time of 7.22233 on 1 procs for 1000 steps with 4000 atoms Performance: 11.963 ns/day, 2.006 hours/ns, 138.459 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 | 7.0548 | 7.0548 | 7.0548 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022582 | 0.022582 | 0.022582 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1286 | 0.1286 | 0.1286 | 0.0 | 1.78 Other | | 0.01636 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306120 ave 306120 max 306120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306120 Ave neighs/atom = 76.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907955787809, Press = 0.494814483785923 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 253.21457 -13310.589 0 -13179.699 159.83615 66207.938 90000 250.60438 -13309.695 0 -13180.155 -359.73 66246 Loop time of 6.80016 on 1 procs for 1000 steps with 4000 atoms Performance: 12.706 ns/day, 1.889 hours/ns, 147.055 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 | 6.6358 | 6.6358 | 6.6358 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022853 | 0.022853 | 0.022853 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12526 | 0.12526 | 0.12526 | 0.0 | 1.84 Other | | 0.01627 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304896 ave 304896 max 304896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304896 Ave neighs/atom = 76.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.896763217181, Press = 0.250076500012334 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 250.60438 -13309.695 0 -13180.155 -359.73 66246 91000 248.71771 -13312.188 0 -13183.623 -30.806445 66215.489 Loop time of 6.98392 on 1 procs for 1000 steps with 4000 atoms Performance: 12.371 ns/day, 1.940 hours/ns, 143.186 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 | 6.8324 | 6.8324 | 6.8324 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022329 | 0.022329 | 0.022329 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11296 | 0.11296 | 0.11296 | 0.0 | 1.62 Other | | 0.01621 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304192 ave 304192 max 304192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304192 Ave neighs/atom = 76.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.89230596988, Press = 0.166741367645482 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 248.71771 -13312.188 0 -13183.623 -30.806445 66215.489 92000 254.30887 -13308.668 0 -13177.213 -41.978477 66232.89 Loop time of 7.30488 on 1 procs for 1000 steps with 4000 atoms Performance: 11.828 ns/day, 2.029 hours/ns, 136.895 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 | 7.1092 | 7.1092 | 7.1092 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032731 | 0.032731 | 0.032731 | 0.0 | 0.45 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13758 | 0.13758 | 0.13758 | 0.0 | 1.88 Other | | 0.02533 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305264 ave 305264 max 305264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305264 Ave neighs/atom = 76.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88275166588, Press = 0.270552347514704 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 254.30887 -13308.668 0 -13177.213 -41.978477 66232.89 93000 251.04812 -13308.054 0 -13178.284 -34.224102 66233.634 Loop time of 6.57407 on 1 procs for 1000 steps with 4000 atoms Performance: 13.143 ns/day, 1.826 hours/ns, 152.113 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 | 6.4256 | 6.4256 | 6.4256 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021871 | 0.021871 | 0.021871 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11039 | 0.11039 | 0.11039 | 0.0 | 1.68 Other | | 0.01622 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304358 ave 304358 max 304358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304358 Ave neighs/atom = 76.0895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880197813805, Press = 0.204752814262163 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 251.04812 -13308.054 0 -13178.284 -34.224102 66233.634 94000 251.91313 -13311.554 0 -13181.337 241.9988 66193.835 Loop time of 6.56307 on 1 procs for 1000 steps with 4000 atoms Performance: 13.165 ns/day, 1.823 hours/ns, 152.368 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 | 6.416 | 6.416 | 6.416 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02189 | 0.02189 | 0.02189 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10913 | 0.10913 | 0.10913 | 0.0 | 1.66 Other | | 0.01604 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304394 ave 304394 max 304394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304394 Ave neighs/atom = 76.0985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891177929573, Press = 0.255954175018708 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 251.91313 -13311.554 0 -13181.337 241.9988 66193.835 95000 248.12619 -13307.803 0 -13179.544 -421.81406 66263.18 Loop time of 9.38132 on 1 procs for 1000 steps with 4000 atoms Performance: 9.210 ns/day, 2.606 hours/ns, 106.595 timesteps/s 70.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1612 | 9.1612 | 9.1612 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037919 | 0.037919 | 0.037919 | 0.0 | 0.40 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13771 | 0.13771 | 0.13771 | 0.0 | 1.47 Other | | 0.04449 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305042 ave 305042 max 305042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305042 Ave neighs/atom = 76.2605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.890457614249, Press = 0.445803498810421 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 248.12619 -13307.803 0 -13179.544 -421.81406 66263.18 96000 254.64288 -13311.028 0 -13179.4 -578.95029 66271.128 Loop time of 8.84105 on 1 procs for 1000 steps with 4000 atoms Performance: 9.773 ns/day, 2.456 hours/ns, 113.109 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 | 8.6512 | 8.6512 | 8.6512 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022334 | 0.022334 | 0.022334 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13664 | 0.13664 | 0.13664 | 0.0 | 1.55 Other | | 0.03089 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303339 ave 303339 max 303339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303339 Ave neighs/atom = 75.8347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887544054545, Press = -0.0982434561155117 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 254.64288 -13311.028 0 -13179.4 -578.95029 66271.128 97000 249.30598 -13313.799 0 -13184.93 1038.7814 66117.519 Loop time of 9.39627 on 1 procs for 1000 steps with 4000 atoms Performance: 9.195 ns/day, 2.610 hours/ns, 106.425 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1536 | 9.1536 | 9.1536 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038429 | 0.038429 | 0.038429 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15998 | 0.15998 | 0.15998 | 0.0 | 1.70 Other | | 0.04428 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304599 ave 304599 max 304599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304599 Ave neighs/atom = 76.1497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.883246750168, Press = 0.257849288523062 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 249.30598 -13313.799 0 -13184.93 1038.7814 66117.519 98000 257.37374 -13311.37 0 -13178.331 -291.70538 66247.277 Loop time of 10.1014 on 1 procs for 1000 steps with 4000 atoms Performance: 8.553 ns/day, 2.806 hours/ns, 98.996 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8928 | 9.8928 | 9.8928 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039492 | 0.039492 | 0.039492 | 0.0 | 0.39 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 1.50 Other | | 0.01722 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306039 ave 306039 max 306039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306039 Ave neighs/atom = 76.5097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.874640677503, Press = 0.291576096286933 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 257.37374 -13311.37 0 -13178.331 -291.70538 66247.277 99000 247.50583 -13310.872 0 -13182.933 -38.557006 66209.41 Loop time of 8.49318 on 1 procs for 1000 steps with 4000 atoms Performance: 10.173 ns/day, 2.359 hours/ns, 117.742 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 | 8.2961 | 8.2961 | 8.2961 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02616 | 0.02616 | 0.02616 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 1.80 Other | | 0.0181 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304920 ave 304920 max 304920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304920 Ave neighs/atom = 76.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.867393238322, Press = 0.11725534255847 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 247.50583 -13310.872 0 -13182.933 -38.557006 66209.41 100000 254.0704 -13309.384 0 -13178.052 671.59547 66185.689 Loop time of 9.21155 on 1 procs for 1000 steps with 4000 atoms Performance: 9.380 ns/day, 2.559 hours/ns, 108.559 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0264 | 9.0264 | 9.0264 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026056 | 0.026056 | 0.026056 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1412 | 0.1412 | 0.1412 | 0.0 | 1.53 Other | | 0.01791 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304690 ave 304690 max 304690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304690 Ave neighs/atom = 76.1725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.871220698463, Press = 0.468571531897821 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 254.0704 -13309.384 0 -13178.052 671.59547 66185.689 101000 252.3087 -13310.523 0 -13180.101 -797.6803 66288.084 Loop time of 7.76531 on 1 procs for 1000 steps with 4000 atoms Performance: 11.126 ns/day, 2.157 hours/ns, 128.778 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5917 | 7.5917 | 7.5917 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023514 | 0.023514 | 0.023514 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11799 | 0.11799 | 0.11799 | 0.0 | 1.52 Other | | 0.03209 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304724 ave 304724 max 304724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304724 Ave neighs/atom = 76.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882083177666, Press = 0.218312595004882 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 252.3087 -13310.523 0 -13180.101 -797.6803 66288.084 102000 253.8255 -13310.573 0 -13179.367 382.90254 66200.443 Loop time of 8.6324 on 1 procs for 1000 steps with 4000 atoms Performance: 10.009 ns/day, 2.398 hours/ns, 115.843 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4364 | 8.4364 | 8.4364 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034015 | 0.034015 | 0.034015 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14362 | 0.14362 | 0.14362 | 0.0 | 1.66 Other | | 0.01836 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304008 ave 304008 max 304008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304008 Ave neighs/atom = 76.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894101408207, Press = 0.00815992570520389 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 253.8255 -13310.573 0 -13179.367 382.90254 66200.443 103000 252.5337 -13315.243 0 -13184.705 933.63008 66124.538 Loop time of 6.70083 on 1 procs for 1000 steps with 4000 atoms Performance: 12.894 ns/day, 1.861 hours/ns, 149.235 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5531 | 6.5531 | 6.5531 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10987 | 0.10987 | 0.10987 | 0.0 | 1.64 Other | | 0.01609 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304655 ave 304655 max 304655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304655 Ave neighs/atom = 76.1637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879921156643, Press = 0.547808662813767 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 252.5337 -13315.243 0 -13184.705 933.63008 66124.538 104000 252.5751 -13311.339 0 -13180.78 -1602.5866 66366.22 Loop time of 6.42174 on 1 procs for 1000 steps with 4000 atoms Performance: 13.454 ns/day, 1.784 hours/ns, 155.721 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 | 6.2787 | 6.2787 | 6.2787 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020995 | 0.020995 | 0.020995 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10621 | 0.10621 | 0.10621 | 0.0 | 1.65 Other | | 0.01582 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306345 ave 306345 max 306345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306345 Ave neighs/atom = 76.5863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884663847933, Press = 0.461447574118013 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 252.5751 -13311.339 0 -13180.78 -1602.5866 66366.22 105000 258.41238 -13308.508 0 -13174.932 -195.02153 66248.54 Loop time of 6.44198 on 1 procs for 1000 steps with 4000 atoms Performance: 13.412 ns/day, 1.789 hours/ns, 155.232 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 | 6.2963 | 6.2963 | 6.2963 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10842 | 0.10842 | 0.10842 | 0.0 | 1.68 Other | | 0.01579 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303383 ave 303383 max 303383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303383 Ave neighs/atom = 75.8457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897753174231, Press = -0.047861982800562 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 258.41238 -13308.508 0 -13174.932 -195.02153 66248.54 106000 247.91111 -13311.113 0 -13182.965 761.80707 66155.182 Loop time of 6.55286 on 1 procs for 1000 steps with 4000 atoms Performance: 13.185 ns/day, 1.820 hours/ns, 152.605 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4075 | 6.4075 | 6.4075 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 0.33 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.10781 | 0.10781 | 0.10781 | 0.0 | 1.65 Other | | 0.0158 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303807 ave 303807 max 303807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303807 Ave neighs/atom = 75.9518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904932016556, Press = 0.264075722412382 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 247.91111 -13311.113 0 -13182.965 761.80707 66155.182 107000 253.02358 -13309.97 0 -13179.179 -472.14692 66262.932 Loop time of 6.38659 on 1 procs for 1000 steps with 4000 atoms Performance: 13.528 ns/day, 1.774 hours/ns, 156.578 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 | 6.2442 | 6.2442 | 6.2442 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021031 | 0.021031 | 0.021031 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1057 | 0.1057 | 0.1057 | 0.0 | 1.66 Other | | 0.01564 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305462 ave 305462 max 305462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305462 Ave neighs/atom = 76.3655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915582455135, Press = 0.353867992476206 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 253.02358 -13309.97 0 -13179.179 -472.14692 66262.932 108000 250.75409 -13309.67 0 -13180.052 -370.61023 66264.633 Loop time of 7.59608 on 1 procs for 1000 steps with 4000 atoms Performance: 11.374 ns/day, 2.110 hours/ns, 131.647 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4193 | 7.4193 | 7.4193 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046716 | 0.046716 | 0.046716 | 0.0 | 0.62 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11389 | 0.11389 | 0.11389 | 0.0 | 1.50 Other | | 0.01618 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303829 ave 303829 max 303829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303829 Ave neighs/atom = 75.9573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916997051301, Press = 0.0664055177361673 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 250.75409 -13309.67 0 -13180.052 -370.61023 66264.633 109000 255.71781 -13312.414 0 -13180.23 1470.3327 66095.531 Loop time of 7.63254 on 1 procs for 1000 steps with 4000 atoms Performance: 11.320 ns/day, 2.120 hours/ns, 131.018 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4354 | 7.4354 | 7.4354 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032286 | 0.032286 | 0.032286 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13181 | 0.13181 | 0.13181 | 0.0 | 1.73 Other | | 0.03306 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304106 ave 304106 max 304106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304106 Ave neighs/atom = 76.0265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912366558041, Press = -0.0872237112278793 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 255.71781 -13312.414 0 -13180.23 1470.3327 66095.531 110000 254.17387 -13310.449 0 -13179.064 460.59137 66193.576 Loop time of 7.33424 on 1 procs for 1000 steps with 4000 atoms Performance: 11.780 ns/day, 2.037 hours/ns, 136.347 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1739 | 7.1739 | 7.1739 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023719 | 0.023719 | 0.023719 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11973 | 0.11973 | 0.11973 | 0.0 | 1.63 Other | | 0.01687 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305866 ave 305866 max 305866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305866 Ave neighs/atom = 76.4665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914254543339, Press = 0.573490266610551 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 254.17387 -13310.449 0 -13179.064 460.59137 66193.576 111000 251.02131 -13311.976 0 -13182.22 -768.97902 66284.382 Loop time of 8.00115 on 1 procs for 1000 steps with 4000 atoms Performance: 10.798 ns/day, 2.223 hours/ns, 124.982 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 | 7.8155 | 7.8155 | 7.8155 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03629 | 0.03629 | 0.03629 | 0.0 | 0.45 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13233 | 0.13233 | 0.13233 | 0.0 | 1.65 Other | | 0.01698 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304956 ave 304956 max 304956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304956 Ave neighs/atom = 76.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913209690821, Press = 0.257782317958812 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 251.02131 -13311.976 0 -13182.22 -768.97902 66284.382 112000 253.9419 -13309.956 0 -13178.691 86.866304 66233.836 Loop time of 7.75994 on 1 procs for 1000 steps with 4000 atoms Performance: 11.134 ns/day, 2.156 hours/ns, 128.867 timesteps/s 92.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5678 | 7.5678 | 7.5678 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 0.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 1.93 Other | | 0.01721 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304046 ave 304046 max 304046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304046 Ave neighs/atom = 76.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92400890903, Press = -0.0071992630551299 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 253.9419 -13309.956 0 -13178.691 86.866304 66233.836 113000 258.68532 -13308.888 0 -13175.171 402.7107 66210.744 Loop time of 7.69073 on 1 procs for 1000 steps with 4000 atoms Performance: 11.234 ns/day, 2.136 hours/ns, 130.027 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 | 7.5099 | 7.5099 | 7.5099 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13632 | 0.13632 | 0.13632 | 0.0 | 1.77 Other | | 0.01833 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304513 ave 304513 max 304513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304513 Ave neighs/atom = 76.1282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932034672617, Press = 0.297050342862916 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 258.68532 -13308.888 0 -13175.171 402.7107 66210.744 114000 246.3011 -13309.465 0 -13182.149 279.08725 66200.882 Loop time of 7.79981 on 1 procs for 1000 steps with 4000 atoms Performance: 11.077 ns/day, 2.167 hours/ns, 128.208 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 | 7.6323 | 7.6323 | 7.6323 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024477 | 0.024477 | 0.024477 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12513 | 0.12513 | 0.12513 | 0.0 | 1.60 Other | | 0.01788 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304258 ave 304258 max 304258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304258 Ave neighs/atom = 76.0645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943624986542, Press = 0.448419903280905 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 246.3011 -13309.465 0 -13182.149 279.08725 66200.882 115000 254.51776 -13309.863 0 -13178.3 -1508.6232 66362.959 Loop time of 7.41354 on 1 procs for 1000 steps with 4000 atoms Performance: 11.654 ns/day, 2.059 hours/ns, 134.888 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2415 | 7.2415 | 7.2415 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02525 | 0.02525 | 0.02525 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12879 | 0.12879 | 0.12879 | 0.0 | 1.74 Other | | 0.01794 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304628 ave 304628 max 304628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304628 Ave neighs/atom = 76.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937515479131, Press = 0.0995291477381713 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 254.51776 -13309.863 0 -13178.3 -1508.6232 66362.959 116000 256.3455 -13311.339 0 -13178.831 600.44728 66172.024 Loop time of 7.70744 on 1 procs for 1000 steps with 4000 atoms Performance: 11.210 ns/day, 2.141 hours/ns, 129.745 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 | 7.523 | 7.523 | 7.523 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13737 | 0.13737 | 0.13737 | 0.0 | 1.78 Other | | 0.01927 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 303048 ave 303048 max 303048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303048 Ave neighs/atom = 75.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935008362237, Press = 0.0102158747837887 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 256.3455 -13311.339 0 -13178.831 600.44728 66172.024 117000 255.72381 -13308.275 0 -13176.088 270.85143 66212.326 Loop time of 7.84786 on 1 procs for 1000 steps with 4000 atoms Performance: 11.009 ns/day, 2.180 hours/ns, 127.423 timesteps/s 94.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6726 | 7.6726 | 7.6726 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13147 | 0.13147 | 0.13147 | 0.0 | 1.68 Other | | 0.01797 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305047 ave 305047 max 305047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305047 Ave neighs/atom = 76.2618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93604581425, Press = 0.436332133354968 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 255.72381 -13308.275 0 -13176.088 270.85143 66212.326 118000 255.52327 -13312.153 0 -13180.07 -294.82933 66247.071 Loop time of 8.13738 on 1 procs for 1000 steps with 4000 atoms Performance: 10.618 ns/day, 2.260 hours/ns, 122.890 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9635 | 7.9635 | 7.9635 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12258 | 0.12258 | 0.12258 | 0.0 | 1.51 Other | | 0.02703 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304314 ave 304314 max 304314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304314 Ave neighs/atom = 76.0785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.951124228257, Press = 0.205636641555689 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 255.52327 -13312.153 0 -13180.07 -294.82933 66247.071 119000 256.26251 -13307.823 0 -13175.358 159.00166 66232.949 Loop time of 6.94235 on 1 procs for 1000 steps with 4000 atoms Performance: 12.445 ns/day, 1.928 hours/ns, 144.044 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 | 6.7807 | 6.7807 | 6.7807 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023383 | 0.023383 | 0.023383 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12058 | 0.12058 | 0.12058 | 0.0 | 1.74 Other | | 0.01769 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304336 ave 304336 max 304336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304336 Ave neighs/atom = 76.084 Neighbor list builds = 0 Dangerous builds = 0 66226.2198093794 ALL DONE Total wall time: 0:16:16