LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, 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 0 333.15 -13440 0 -13267.791 2805.9778 65552.359 1000 351.26958 -13269.311 0 -13087.736 -1322.6054 66751.435 Loop time of 5.84356 on 1 procs for 1000 steps with 4000 atoms Performance: 14.786 ns/day, 1.623 hours/ns, 171.129 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6868 | 5.6868 | 5.6868 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024184 | 0.024184 | 0.024184 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1166 | 0.1166 | 0.1166 | 0.0 | 2.00 Other | | 0.01596 | | | 0.27 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 351.26958 -13269.311 0 -13087.736 -1322.6054 66751.435 2000 332.9407 -13270.408 0 -13098.307 -5.2994746 66609.773 Loop time of 10.7173 on 1 procs for 1000 steps with 4000 atoms Performance: 8.062 ns/day, 2.977 hours/ns, 93.307 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 | 10.492 | 10.492 | 10.492 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03647 | 0.03647 | 0.03647 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17319 | 0.17319 | 0.17319 | 0.0 | 1.62 Other | | 0.01586 | | | 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: 253444 ave 253444 max 253444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253444 Ave neighs/atom = 63.361 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 332.9407 -13270.408 0 -13098.307 -5.2994746 66609.773 3000 335.23239 -13269.133 0 -13095.847 201.51161 66582.551 Loop time of 11.9909 on 1 procs for 1000 steps with 4000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.396 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.713 | 11.713 | 11.713 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038767 | 0.038767 | 0.038767 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.21538 | 0.21538 | 0.21538 | 0.0 | 1.80 Other | | 0.0238 | | | 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: 255384 ave 255384 max 255384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255384 Ave neighs/atom = 63.846 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 335.23239 -13269.133 0 -13095.847 201.51161 66582.551 4000 333.33103 -13265.617 0 -13093.315 -585.98275 66671.655 Loop time of 12.0855 on 1 procs for 1000 steps with 4000 atoms Performance: 7.149 ns/day, 3.357 hours/ns, 82.744 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.802 | 11.802 | 11.802 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049783 | 0.049783 | 0.049783 | 0.0 | 0.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21831 | 0.21831 | 0.21831 | 0.0 | 1.81 Other | | 0.0158 | | | 0.13 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: 255479 ave 255479 max 255479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255479 Ave neighs/atom = 63.8698 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 333.33103 -13265.617 0 -13093.315 -585.98275 66671.655 5000 326.69587 -13268.076 0 -13099.204 137.13309 66588.72 Loop time of 11.0616 on 1 procs for 1000 steps with 4000 atoms Performance: 7.811 ns/day, 3.073 hours/ns, 90.403 timesteps/s 57.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.723 | 10.723 | 10.723 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083773 | 0.083773 | 0.083773 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21361 | 0.21361 | 0.21361 | 0.0 | 1.93 Other | | 0.04066 | | | 0.37 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: 254762 ave 254762 max 254762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254762 Ave neighs/atom = 63.6905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763421853097, Press = 461.491122609135 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 326.69587 -13268.076 0 -13099.204 137.13309 66588.72 6000 338.40314 -13267.561 0 -13092.637 860.75943 66543.849 Loop time of 12.2056 on 1 procs for 1000 steps with 4000 atoms Performance: 7.079 ns/day, 3.390 hours/ns, 81.930 timesteps/s 54.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.931 | 11.931 | 11.931 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045179 | 0.045179 | 0.045179 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1996 | 0.1996 | 0.1996 | 0.0 | 1.64 Other | | 0.02956 | | | 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: 255260 ave 255260 max 255260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255260 Ave neighs/atom = 63.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897928661031, Press = 4.47914988883072 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 338.40314 -13267.561 0 -13092.637 860.75943 66543.849 7000 326.96176 -13268.684 0 -13099.674 -1500.5605 66728.745 Loop time of 13.0123 on 1 procs for 1000 steps with 4000 atoms Performance: 6.640 ns/day, 3.615 hours/ns, 76.850 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.702 | 12.702 | 12.702 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067978 | 0.067978 | 0.067978 | 0.0 | 0.52 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.21052 | 0.21052 | 0.21052 | 0.0 | 1.62 Other | | 0.03181 | | | 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: 256335 ave 256335 max 256335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256335 Ave neighs/atom = 64.0837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000856991475, Press = 3.89450977264272 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 326.96176 -13268.684 0 -13099.674 -1500.5605 66728.745 8000 335.99282 -13268.734 0 -13095.056 617.63396 66550.786 Loop time of 14.2312 on 1 procs for 1000 steps with 4000 atoms Performance: 6.071 ns/day, 3.953 hours/ns, 70.268 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.937 | 13.937 | 13.937 | 0.0 | 97.93 Neigh | 0.023744 | 0.023744 | 0.023744 | 0.0 | 0.17 Comm | 0.051049 | 0.051049 | 0.051049 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 1.04 Other | | 0.07059 | | | 0.50 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: 257583 ave 257583 max 257583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257583 Ave neighs/atom = 64.3958 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.081452706519, Press = 20.3026892752908 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 335.99282 -13268.734 0 -13095.056 617.63396 66550.786 9000 328.13895 -13269.076 0 -13099.458 272.24128 66584.591 Loop time of 17.1785 on 1 procs for 1000 steps with 4000 atoms Performance: 5.030 ns/day, 4.772 hours/ns, 58.212 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.817 | 16.817 | 16.817 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060673 | 0.060673 | 0.060673 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.27049 | 0.27049 | 0.27049 | 0.0 | 1.57 Other | | 0.03018 | | | 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: 256026 ave 256026 max 256026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256026 Ave neighs/atom = 64.0065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.596184383709, Press = -0.116975387249507 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 328.13895 -13269.076 0 -13099.458 272.24128 66584.591 10000 336.61651 -13270.732 0 -13096.731 -849.4805 66674.266 Loop time of 17.2507 on 1 procs for 1000 steps with 4000 atoms Performance: 5.009 ns/day, 4.792 hours/ns, 57.969 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.788 | 16.788 | 16.788 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040489 | 0.040489 | 0.040489 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.37592 | 0.37592 | 0.37592 | 0.0 | 2.18 Other | | 0.04596 | | | 0.27 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: 256101 ave 256101 max 256101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256101 Ave neighs/atom = 64.0252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721615082477, Press = 6.01378141356301 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 336.61651 -13270.732 0 -13096.731 -849.4805 66674.266 11000 333.83023 -13268.623 0 -13096.063 291.10211 66594.697 Loop time of 15.7192 on 1 procs for 1000 steps with 4000 atoms Performance: 5.496 ns/day, 4.366 hours/ns, 63.617 timesteps/s 41.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.236 | 15.236 | 15.236 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 0.91 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32443 | 0.32443 | 0.32443 | 0.0 | 2.06 Other | | 0.01621 | | | 0.10 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: 254392 ave 254392 max 254392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254392 Ave neighs/atom = 63.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.548216600118, Press = 8.00547015580267 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 333.83023 -13268.623 0 -13096.063 291.10211 66594.697 12000 333.00575 -13265.479 0 -13093.345 358.32537 66592.137 Loop time of 13.6681 on 1 procs for 1000 steps with 4000 atoms Performance: 6.321 ns/day, 3.797 hours/ns, 73.163 timesteps/s 45.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.268 | 13.268 | 13.268 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022746 | 0.022746 | 0.022746 | 0.0 | 0.17 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.30934 | 0.30934 | 0.30934 | 0.0 | 2.26 Other | | 0.06766 | | | 0.50 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: 256130 ave 256130 max 256130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256130 Ave neighs/atom = 64.0325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.651111901117, Press = 0.285472952653739 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 333.00575 -13265.479 0 -13093.345 358.32537 66592.137 13000 326.95821 -13266.285 0 -13097.277 -1176.9456 66718.974 Loop time of 13.5893 on 1 procs for 1000 steps with 4000 atoms Performance: 6.358 ns/day, 3.775 hours/ns, 73.587 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.32 | 13.32 | 13.32 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071452 | 0.071452 | 0.071452 | 0.0 | 0.53 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18224 | 0.18224 | 0.18224 | 0.0 | 1.34 Other | | 0.01587 | | | 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: 255876 ave 255876 max 255876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255876 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.542358239877, Press = 6.38548768493668 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 326.95821 -13266.285 0 -13097.277 -1176.9456 66718.974 14000 333.28962 -13265.46 0 -13093.179 1641.9761 66487.208 Loop time of 14.3177 on 1 procs for 1000 steps with 4000 atoms Performance: 6.034 ns/day, 3.977 hours/ns, 69.844 timesteps/s 45.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.942 | 13.942 | 13.942 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084668 | 0.084668 | 0.084668 | 0.0 | 0.59 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27421 | 0.27421 | 0.27421 | 0.0 | 1.92 Other | | 0.0165 | | | 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: 254394 ave 254394 max 254394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254394 Ave neighs/atom = 63.5985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.435223058729, Press = 4.57553347231376 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 333.28962 -13265.46 0 -13093.179 1641.9761 66487.208 15000 332.44373 -13273.29 0 -13101.446 -605.59605 66640.539 Loop time of 13.6075 on 1 procs for 1000 steps with 4000 atoms Performance: 6.349 ns/day, 3.780 hours/ns, 73.489 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.346 | 13.346 | 13.346 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036576 | 0.036576 | 0.036576 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.20888 | 0.20888 | 0.20888 | 0.0 | 1.54 Other | | 0.01621 | | | 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: 256998 ave 256998 max 256998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256998 Ave neighs/atom = 64.2495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.328097895759, Press = -0.15076462632396 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 332.44373 -13273.29 0 -13101.446 -605.59605 66640.539 16000 329.39663 -13268.376 0 -13098.107 -366.80615 66641.448 Loop time of 15.656 on 1 procs for 1000 steps with 4000 atoms Performance: 5.519 ns/day, 4.349 hours/ns, 63.873 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.319 | 15.319 | 15.319 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045164 | 0.045164 | 0.045164 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26338 | 0.26338 | 0.26338 | 0.0 | 1.68 Other | | 0.02876 | | | 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: 255003 ave 255003 max 255003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255003 Ave neighs/atom = 63.7507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.363840143606, Press = 3.71059190967711 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 329.39663 -13268.376 0 -13098.107 -366.80615 66641.448 17000 336.84177 -13264.539 0 -13090.422 609.48321 66589.818 Loop time of 12.3841 on 1 procs for 1000 steps with 4000 atoms Performance: 6.977 ns/day, 3.440 hours/ns, 80.749 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.119 | 12.119 | 12.119 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049243 | 0.049243 | 0.049243 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18167 | 0.18167 | 0.18167 | 0.0 | 1.47 Other | | 0.03441 | | | 0.28 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: 255029 ave 255029 max 255029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255029 Ave neighs/atom = 63.7572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.464526522437, Press = 2.78265526821618 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 336.84177 -13264.539 0 -13090.422 609.48321 66589.818 18000 330.10967 -13269.098 0 -13098.46 -361.82813 66642.42 Loop time of 12.5871 on 1 procs for 1000 steps with 4000 atoms Performance: 6.864 ns/day, 3.496 hours/ns, 79.447 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.319 | 12.319 | 12.319 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056984 | 0.056984 | 0.056984 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18741 | 0.18741 | 0.18741 | 0.0 | 1.49 Other | | 0.02347 | | | 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: 255624 ave 255624 max 255624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255624 Ave neighs/atom = 63.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.660835585793, Press = 1.63106863052716 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 330.10967 -13269.098 0 -13098.46 -361.82813 66642.42 19000 328.12138 -13269.269 0 -13099.66 238.0742 66587.995 Loop time of 11.544 on 1 procs for 1000 steps with 4000 atoms Performance: 7.484 ns/day, 3.207 hours/ns, 86.625 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.257 | 11.257 | 11.257 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039204 | 0.039204 | 0.039204 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22345 | 0.22345 | 0.22345 | 0.0 | 1.94 Other | | 0.02433 | | | 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: 255442 ave 255442 max 255442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255442 Ave neighs/atom = 63.8605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727814198919, Press = 2.15018165760071 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 328.12138 -13269.269 0 -13099.66 238.0742 66587.995 20000 335.93115 -13268.531 0 -13094.885 255.94495 66600.742 Loop time of 9.57866 on 1 procs for 1000 steps with 4000 atoms Performance: 9.020 ns/day, 2.661 hours/ns, 104.399 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3866 | 9.3866 | 9.3866 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040128 | 0.040128 | 0.040128 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13661 | 0.13661 | 0.13661 | 0.0 | 1.43 Other | | 0.01529 | | | 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: 255196 ave 255196 max 255196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255196 Ave neighs/atom = 63.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.659083741894, Press = 1.64720279774673 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 335.93115 -13268.531 0 -13094.885 255.94495 66600.742 21000 331.65867 -13271.934 0 -13100.496 -95.532744 66615.686 Loop time of 9.76561 on 1 procs for 1000 steps with 4000 atoms Performance: 8.847 ns/day, 2.713 hours/ns, 102.400 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4889 | 9.4889 | 9.4889 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039302 | 0.039302 | 0.039302 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21597 | 0.21597 | 0.21597 | 0.0 | 2.21 Other | | 0.02142 | | | 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: 255922 ave 255922 max 255922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255922 Ave neighs/atom = 63.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.590639442518, Press = 0.947170662408004 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 331.65867 -13271.934 0 -13100.496 -95.532744 66615.686 22000 337.31147 -13267.505 0 -13093.145 159.79415 66617.566 Loop time of 13.4659 on 1 procs for 1000 steps with 4000 atoms Performance: 6.416 ns/day, 3.741 hours/ns, 74.262 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.17 | 13.17 | 13.17 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040143 | 0.040143 | 0.040143 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24006 | 0.24006 | 0.24006 | 0.0 | 1.78 Other | | 0.01587 | | | 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: 254824 ave 254824 max 254824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254824 Ave neighs/atom = 63.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.552834180747, Press = 2.52565696624276 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 337.31147 -13267.505 0 -13093.145 159.79415 66617.566 23000 336.34836 -13270.897 0 -13097.035 286.5551 66580.894 Loop time of 15.8991 on 1 procs for 1000 steps with 4000 atoms Performance: 5.434 ns/day, 4.416 hours/ns, 62.896 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05061 | 0.05061 | 0.05061 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.36689 | 0.36689 | 0.36689 | 0.0 | 2.31 Other | | 0.03157 | | | 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: 255147 ave 255147 max 255147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255147 Ave neighs/atom = 63.7867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.561163231602, Press = 0.00027155265477786 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 336.34836 -13270.897 0 -13097.035 286.5551 66580.894 24000 338.7862 -13265.332 0 -13090.21 -1140.3077 66725.466 Loop time of 15.6117 on 1 procs for 1000 steps with 4000 atoms Performance: 5.534 ns/day, 4.337 hours/ns, 64.055 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.318 | 15.318 | 15.318 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034983 | 0.034983 | 0.034983 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22683 | 0.22683 | 0.22683 | 0.0 | 1.45 Other | | 0.03136 | | | 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: 256023 ave 256023 max 256023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256023 Ave neighs/atom = 64.0058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586568313274, Press = 1.25256913507147 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 338.7862 -13265.332 0 -13090.21 -1140.3077 66725.466 25000 334.97317 -13269.241 0 -13096.09 1101.1039 66520.447 Loop time of 14.567 on 1 procs for 1000 steps with 4000 atoms Performance: 5.931 ns/day, 4.046 hours/ns, 68.648 timesteps/s 45.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.287 | 14.287 | 14.287 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024644 | 0.024644 | 0.024644 | 0.0 | 0.17 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23861 | 0.23861 | 0.23861 | 0.0 | 1.64 Other | | 0.01639 | | | 0.11 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: 254082 ave 254082 max 254082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254082 Ave neighs/atom = 63.5205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755749106603, Press = 3.40940734393588 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 334.97317 -13269.241 0 -13096.09 1101.1039 66520.447 26000 334.73797 -13266.368 0 -13093.338 125.94848 66616.547 Loop time of 13.2688 on 1 procs for 1000 steps with 4000 atoms Performance: 6.512 ns/day, 3.686 hours/ns, 75.365 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.975 | 12.975 | 12.975 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056216 | 0.056216 | 0.056216 | 0.0 | 0.42 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.20442 | 0.20442 | 0.20442 | 0.0 | 1.54 Other | | 0.03322 | | | 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: 256615 ave 256615 max 256615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256615 Ave neighs/atom = 64.1538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.791706645203, Press = -0.753937813487308 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 334.73797 -13266.368 0 -13093.338 125.94848 66616.547 27000 334.52562 -13270.178 0 -13097.258 -154.05676 66626.707 Loop time of 13.3262 on 1 procs for 1000 steps with 4000 atoms Performance: 6.483 ns/day, 3.702 hours/ns, 75.040 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.977 | 12.977 | 12.977 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077399 | 0.077399 | 0.077399 | 0.0 | 0.58 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.24143 | 0.24143 | 0.24143 | 0.0 | 1.81 Other | | 0.0307 | | | 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: 255452 ave 255452 max 255452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255452 Ave neighs/atom = 63.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926444554141, Press = 0.991344565825525 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 334.52562 -13270.178 0 -13097.258 -154.05676 66626.707 28000 335.39936 -13265.097 0 -13091.725 68.704921 66627.881 Loop time of 14.7233 on 1 procs for 1000 steps with 4000 atoms Performance: 5.868 ns/day, 4.090 hours/ns, 67.920 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.37 | 14.37 | 14.37 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039932 | 0.039932 | 0.039932 | 0.0 | 0.27 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.27164 | 0.27164 | 0.27164 | 0.0 | 1.84 Other | | 0.04192 | | | 0.28 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: 255022 ave 255022 max 255022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255022 Ave neighs/atom = 63.7555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957666319992, Press = 0.971290488606186 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 335.39936 -13265.097 0 -13091.725 68.704921 66627.881 29000 340.90756 -13272.038 0 -13095.819 -369.00324 66634.68 Loop time of 14.1203 on 1 procs for 1000 steps with 4000 atoms Performance: 6.119 ns/day, 3.922 hours/ns, 70.820 timesteps/s 45.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.777 | 13.777 | 13.777 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046674 | 0.046674 | 0.046674 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.24943 | 0.24943 | 0.24943 | 0.0 | 1.77 Other | | 0.04768 | | | 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: 255295 ave 255295 max 255295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255295 Ave neighs/atom = 63.8237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.050542242513, Press = 0.785443109175497 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 340.90756 -13272.038 0 -13095.819 -369.00324 66634.68 30000 335.1668 -13268.193 0 -13094.942 119.5763 66604.182 Loop time of 9.13731 on 1 procs for 1000 steps with 4000 atoms Performance: 9.456 ns/day, 2.538 hours/ns, 109.441 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9125 | 8.9125 | 8.9125 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022861 | 0.022861 | 0.022861 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18627 | 0.18627 | 0.18627 | 0.0 | 2.04 Other | | 0.01568 | | | 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: 255295 ave 255295 max 255295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255295 Ave neighs/atom = 63.8237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.062924325041, Press = 1.22105447183698 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 335.1668 -13268.193 0 -13094.942 119.5763 66604.182 31000 326.75103 -13263.285 0 -13094.384 94.584161 66614.771 Loop time of 11.8761 on 1 procs for 1000 steps with 4000 atoms Performance: 7.275 ns/day, 3.299 hours/ns, 84.203 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.609 | 11.609 | 11.609 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055044 | 0.055044 | 0.055044 | 0.0 | 0.46 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.19632 | 0.19632 | 0.19632 | 0.0 | 1.65 Other | | 0.01611 | | | 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: 255492 ave 255492 max 255492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255492 Ave neighs/atom = 63.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.056721444038, Press = -0.220182180184325 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 326.75103 -13263.285 0 -13094.384 94.584161 66614.771 32000 328.95229 -13266.96 0 -13096.921 -539.73689 66669.038 Loop time of 17.2077 on 1 procs for 1000 steps with 4000 atoms Performance: 5.021 ns/day, 4.780 hours/ns, 58.114 timesteps/s 37.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.816 | 16.816 | 16.816 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072736 | 0.072736 | 0.072736 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27144 | 0.27144 | 0.27144 | 0.0 | 1.58 Other | | 0.04783 | | | 0.28 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: 255551 ave 255551 max 255551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255551 Ave neighs/atom = 63.8877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.985180453898, Press = 1.8232128464695 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 328.95229 -13266.96 0 -13096.921 -539.73689 66669.038 33000 333.67096 -13267.755 0 -13095.277 1396.7708 66497.578 Loop time of 16.0139 on 1 procs for 1000 steps with 4000 atoms Performance: 5.395 ns/day, 4.448 hours/ns, 62.446 timesteps/s 39.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.594 | 15.594 | 15.594 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056906 | 0.056906 | 0.056906 | 0.0 | 0.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.32377 | 0.32377 | 0.32377 | 0.0 | 2.02 Other | | 0.03918 | | | 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: 254981 ave 254981 max 254981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254981 Ave neighs/atom = 63.7452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948109248568, Press = 0.631872769588176 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 333.67096 -13267.755 0 -13095.277 1396.7708 66497.578 34000 334.45741 -13268.304 0 -13095.419 -687.75043 66682.264 Loop time of 17.1249 on 1 procs for 1000 steps with 4000 atoms Performance: 5.045 ns/day, 4.757 hours/ns, 58.394 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.73 | 16.73 | 16.73 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095932 | 0.095932 | 0.095932 | 0.0 | 0.56 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23746 | 0.23746 | 0.23746 | 0.0 | 1.39 Other | | 0.06104 | | | 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: 256754 ave 256754 max 256754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256754 Ave neighs/atom = 64.1885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893755288902, Press = -0.0949879782713232 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 334.45741 -13268.304 0 -13095.419 -687.75043 66682.264 35000 330.13834 -13267.353 0 -13096.701 18.115474 66625.878 Loop time of 15.744 on 1 procs for 1000 steps with 4000 atoms Performance: 5.488 ns/day, 4.373 hours/ns, 63.516 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.305 | 15.305 | 15.305 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09848 | 0.09848 | 0.09848 | 0.0 | 0.63 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28899 | 0.28899 | 0.28899 | 0.0 | 1.84 Other | | 0.05162 | | | 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: 254865 ave 254865 max 254865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254865 Ave neighs/atom = 63.7163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919578009392, Press = 1.31110226187013 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 330.13834 -13267.353 0 -13096.701 18.115474 66625.878 36000 342.62052 -13264.808 0 -13087.703 174.91873 66613.108 Loop time of 15.1188 on 1 procs for 1000 steps with 4000 atoms Performance: 5.715 ns/day, 4.200 hours/ns, 66.143 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.69 | 14.69 | 14.69 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036523 | 0.036523 | 0.036523 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.34106 | 0.34106 | 0.34106 | 0.0 | 2.26 Other | | 0.05128 | | | 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: 254835 ave 254835 max 254835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254835 Ave neighs/atom = 63.7088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977184919748, Press = 0.362438690131349 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 342.62052 -13264.808 0 -13087.703 174.91873 66613.108 37000 330.38588 -13269.847 0 -13099.067 -246.51352 66623.286 Loop time of 15.6946 on 1 procs for 1000 steps with 4000 atoms Performance: 5.505 ns/day, 4.360 hours/ns, 63.716 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.268 | 15.268 | 15.268 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075789 | 0.075789 | 0.075789 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32048 | 0.32048 | 0.32048 | 0.0 | 2.04 Other | | 0.03031 | | | 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: 255436 ave 255436 max 255436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255436 Ave neighs/atom = 63.859 Neighbor list builds = 0 Dangerous builds = 0 66614.5725770475 ALL DONE Total wall time: 0:08:22