LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 Created orthogonal box = (0 0 0) to (31.435 31.435 31.435) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -13387.426 0 -13306.511 2782.2982 31062.794 1000 313.24517 -13307.304 0 -13226.364 1470.4269 31200.123 Loop time of 13.6712 on 1 procs for 1000 steps with 2000 atoms Performance: 6.320 ns/day, 3.798 hours/ns, 73.146 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 | 13.503 | 13.503 | 13.503 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053109 | 0.053109 | 0.053109 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.098457 | 0.098457 | 0.098457 | 0.0 | 0.72 Other | | 0.0169 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 372621 ave 372621 max 372621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372621 Ave neighs/atom = 186.31 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) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 313.24517 -13307.304 0 -13226.364 1470.4269 31200.123 2000 318.38175 -13311.94 0 -13229.673 -2463.1221 31250.152 Loop time of 196.141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.484 hours/ns, 5.098 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.17 | 194.17 | 194.17 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53366 | 0.53366 | 0.53366 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.2559 | 1.2559 | 1.2559 | 0.0 | 0.64 Other | | 0.1775 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361867 ave 361867 max 361867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361867 Ave neighs/atom = 180.934 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) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 318.38175 -13311.94 0 -13229.673 -2463.1221 31250.152 3000 313.28145 -13335.472 0 -13254.523 -1512.4973 31267.63 Loop time of 347.415 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.504 hours/ns, 2.878 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.07 | 343.07 | 343.07 | 0.0 | 98.75 Neigh | 0.78543 | 0.78543 | 0.78543 | 0.0 | 0.23 Comm | 0.9533 | 0.9533 | 0.9533 | 0.0 | 0.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.2521 | 2.2521 | 2.2521 | 0.0 | 0.65 Other | | 0.3577 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6824 ave 6824 max 6824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365200 ave 365200 max 365200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365200 Ave neighs/atom = 182.6 Neighbor list builds = 2 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) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 313.28145 -13335.472 0 -13254.523 -1512.4973 31267.63 4000 302.81755 -13336.709 0 -13258.463 -660.49533 31247.521 Loop time of 341.391 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.831 hours/ns, 2.929 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.23 | 337.23 | 337.23 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52008 | 0.52008 | 0.52008 | 0.0 | 0.15 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.221 | 3.221 | 3.221 | 0.0 | 0.94 Other | | 0.4235 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364845 ave 364845 max 364845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364845 Ave neighs/atom = 182.423 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) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 302.81755 -13336.709 0 -13258.463 -660.49533 31247.521 5000 318.42072 -13339.994 0 -13257.717 2351.5931 31226.042 Loop time of 340.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.621 hours/ns, 2.936 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.35 | 336.35 | 336.35 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4037 | 1.4037 | 1.4037 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.7311 | 2.7311 | 2.7311 | 0.0 | 0.80 Other | | 0.1507 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870 ave 6870 max 6870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 363636 ave 363636 max 363636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363636 Ave neighs/atom = 181.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 322.28472672854, Press = -161.880195915762 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 318.42072 -13339.994 0 -13257.717 2351.5931 31226.042 6000 313.52616 -13338.745 0 -13257.733 3339.5949 31217.002 Loop time of 342.622 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.173 hours/ns, 2.919 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.06 | 338.06 | 338.06 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0632 | 1.0632 | 1.0632 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 2.8183 | 2.8183 | 2.8183 | 0.0 | 0.82 Other | | 0.6836 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365444 ave 365444 max 365444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365444 Ave neighs/atom = 182.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.289121713246, Press = -109.36941366751 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 313.52616 -13338.745 0 -13257.733 3339.5949 31217.002 7000 306.32698 -13339.646 0 -13260.494 -1416.7398 31259.101 Loop time of 337.513 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.754 hours/ns, 2.963 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.43 | 332.43 | 332.43 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3008 | 1.3008 | 1.3008 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.3709 | 3.3709 | 3.3709 | 0.0 | 1.00 Other | | 0.4157 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365334 ave 365334 max 365334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365334 Ave neighs/atom = 182.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.70928783622, Press = -42.1132822602917 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 306.32698 -13339.646 0 -13260.494 -1416.7398 31259.101 8000 309.55622 -13335.342 0 -13255.355 -1947.2903 31280.562 Loop time of 340.318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.533 hours/ns, 2.938 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.29 | 336.29 | 336.29 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77195 | 0.77195 | 0.77195 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.8263 | 2.8263 | 2.8263 | 0.0 | 0.83 Other | | 0.4275 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6853 ave 6853 max 6853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364071 ave 364071 max 364071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364071 Ave neighs/atom = 182.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.490692894792, Press = -14.22197842741 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 309.55622 -13335.342 0 -13255.355 -1947.2903 31280.562 9000 318.33823 -13336.474 0 -13254.218 169.07274 31254.158 Loop time of 342.309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.086 hours/ns, 2.921 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.45 | 338.45 | 338.45 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67464 | 0.67464 | 0.67464 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.1816 | 2.1816 | 2.1816 | 0.0 | 0.64 Other | | 1.004 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364801 ave 364801 max 364801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364801 Ave neighs/atom = 182.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.487610318713, Press = 1.6007228304415 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 318.33823 -13336.474 0 -13254.218 169.07274 31254.158 10000 311.26042 -13339.792 0 -13259.365 3053.9887 31214.479 Loop time of 335.506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.258 ns/day, 93.196 hours/ns, 2.981 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.33 | 332.33 | 332.33 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58094 | 0.58094 | 0.58094 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.2193 | 2.2193 | 2.2193 | 0.0 | 0.66 Other | | 0.3777 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364533 ave 364533 max 364533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364533 Ave neighs/atom = 182.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.713737253168, Press = -6.1382837560286 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 311.26042 -13339.792 0 -13259.365 3053.9887 31214.479 11000 318.8193 -13335.583 0 -13253.203 1373.3619 31246.641 Loop time of 336.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.380 hours/ns, 2.975 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.85 | 331.85 | 331.85 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.158 | 1.158 | 1.158 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 2.5016 | 2.5016 | 2.5016 | 0.0 | 0.74 Other | | 0.6573 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6843 ave 6843 max 6843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364787 ave 364787 max 364787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364787 Ave neighs/atom = 182.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.797144273689, Press = -14.3148603894239 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 318.8193 -13335.583 0 -13253.203 1373.3619 31246.641 12000 311.47471 -13338.124 0 -13257.642 -795.47771 31261.171 Loop time of 342.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.094 hours/ns, 2.921 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.56 | 337.56 | 337.56 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51175 | 0.51175 | 0.51175 | 0.0 | 0.15 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 3.6069 | 3.6069 | 3.6069 | 0.0 | 1.05 Other | | 0.658 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365061 ave 365061 max 365061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365061 Ave neighs/atom = 182.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.025651030313, Press = -10.0343630810151 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 311.47471 -13338.124 0 -13257.642 -795.47771 31261.171 13000 319.19726 -13338.213 0 -13255.735 -1212.7406 31267.745 Loop time of 339.781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.384 hours/ns, 2.943 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.51 | 335.51 | 335.51 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92371 | 0.92371 | 0.92371 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.7544 | 2.7544 | 2.7544 | 0.0 | 0.81 Other | | 0.5903 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6832 ave 6832 max 6832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364426 ave 364426 max 364426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364426 Ave neighs/atom = 182.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.977841142155, Press = -7.55996704475345 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 319.19726 -13338.213 0 -13255.735 -1212.7406 31267.745 14000 309.22364 -13339.377 0 -13259.477 -2726.7156 31283.407 Loop time of 338.655 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.071 hours/ns, 2.953 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.81 | 333.81 | 333.81 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3054 | 1.3054 | 1.3054 | 0.0 | 0.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 2.8661 | 2.8661 | 2.8661 | 0.0 | 0.85 Other | | 0.6761 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6812 ave 6812 max 6812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364623 ave 364623 max 364623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364623 Ave neighs/atom = 182.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.893319828818, Press = -5.4066268930557 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 309.22364 -13339.377 0 -13259.477 -2726.7156 31283.407 15000 318.96679 -13339.096 0 -13256.678 -2918.1307 31285.643 Loop time of 341.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.798 hours/ns, 2.930 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.11 | 337.11 | 337.11 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3462 | 1.3462 | 1.3462 | 0.0 | 0.39 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 2.3768 | 2.3768 | 2.3768 | 0.0 | 0.70 Other | | 0.4351 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364870 ave 364870 max 364870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364870 Ave neighs/atom = 182.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.769270895912, Press = 1.47051734928294 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 318.96679 -13339.096 0 -13256.678 -2918.1307 31285.643 16000 301.30633 -13336.673 0 -13258.818 2204.8087 31230.989 Loop time of 338.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.156 hours/ns, 2.950 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.31 | 335.31 | 335.31 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33317 | 0.33317 | 0.33317 | 0.0 | 0.10 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 2.8657 | 2.8657 | 2.8657 | 0.0 | 0.85 Other | | 0.452 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6846 ave 6846 max 6846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364427 ave 364427 max 364427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364427 Ave neighs/atom = 182.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408983730446, Press = 2.11835723771865 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 301.30633 -13336.673 0 -13258.818 2204.8087 31230.989 17000 312.51754 -13339.344 0 -13258.592 1003.6758 31242.015 Loop time of 328.244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.179 hours/ns, 3.047 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.22 | 324.22 | 324.22 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71627 | 0.71627 | 0.71627 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.9557 | 2.9557 | 2.9557 | 0.0 | 0.90 Other | | 0.3548 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6831 ave 6831 max 6831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365233 ave 365233 max 365233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365233 Ave neighs/atom = 182.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38638098934, Press = -4.34999757053635 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 312.51754 -13339.344 0 -13258.592 1003.6758 31242.015 18000 316.88575 -13336.581 0 -13254.701 262.60928 31254.239 Loop time of 336.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.547 hours/ns, 2.969 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.07 | 333.07 | 333.07 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97067 | 0.97067 | 0.97067 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.4825 | 2.4825 | 2.4825 | 0.0 | 0.74 Other | | 0.2443 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6822 ave 6822 max 6822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365325 ave 365325 max 365325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365325 Ave neighs/atom = 182.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.539481987847, Press = -3.57804693471998 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 316.88575 -13336.581 0 -13254.701 262.60928 31254.239 19000 308.38256 -13337.275 0 -13257.591 -559.61733 31259.969 Loop time of 338.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.917 hours/ns, 2.958 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 333.57 | 333.57 | 333.57 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81343 | 0.81343 | 0.81343 | 0.0 | 0.24 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.838 | 2.838 | 2.838 | 0.0 | 0.84 Other | | 0.8844 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364819 ave 364819 max 364819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364819 Ave neighs/atom = 182.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443277186221, Press = -3.74422012098418 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 308.38256 -13337.275 0 -13257.591 -559.61733 31259.969 20000 311.68259 -13338.169 0 -13257.633 -1564.9665 31271.304 Loop time of 330.007 on 1 procs for 1000 steps with 2000 atoms Performance: 0.262 ns/day, 91.668 hours/ns, 3.030 timesteps/s 20.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.97 | 325.97 | 325.97 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55731 | 0.55731 | 0.55731 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 3.0243 | 3.0243 | 3.0243 | 0.0 | 0.92 Other | | 0.4523 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6812 ave 6812 max 6812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364630 ave 364630 max 364630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364630 Ave neighs/atom = 182.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400488878495, Press = -3.72413597528758 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 311.68259 -13338.169 0 -13257.633 -1564.9665 31271.304 21000 311.49336 -13336.741 0 -13256.254 -940.53321 31267.273 Loop time of 325.618 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.449 hours/ns, 3.071 timesteps/s 20.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.27 | 321.27 | 321.27 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94894 | 0.94894 | 0.94894 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.6785 | 2.6785 | 2.6785 | 0.0 | 0.82 Other | | 0.7168 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6794 ave 6794 max 6794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364768 ave 364768 max 364768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364768 Ave neighs/atom = 182.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.321289945267, Press = -1.03441604536596 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 311.49336 -13336.741 0 -13256.254 -940.53321 31267.273 22000 310.53855 -13340.461 0 -13260.221 1457.8053 31234.739 Loop time of 314.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.275 ns/day, 87.361 hours/ns, 3.180 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.2 | 311.2 | 311.2 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1151 | 1.1151 | 1.1151 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6279 | 1.6279 | 1.6279 | 0.0 | 0.52 Other | | 0.5603 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6820 ave 6820 max 6820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364593 ave 364593 max 364593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364593 Ave neighs/atom = 182.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295613458993, Press = 0.884023106985535 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 310.53855 -13340.461 0 -13260.221 1457.8053 31234.739 23000 312.23214 -13337.587 0 -13256.909 3342.3283 31218.702 Loop time of 305.692 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.914 hours/ns, 3.271 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.36 | 301.36 | 301.36 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3239 | 1.3239 | 1.3239 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.5302 | 2.5302 | 2.5302 | 0.0 | 0.83 Other | | 0.4751 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6827 ave 6827 max 6827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365204 ave 365204 max 365204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365204 Ave neighs/atom = 182.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.194897028588, Press = -2.86134128637166 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 312.23214 -13337.587 0 -13256.909 3342.3283 31218.702 24000 302.48401 -13337.897 0 -13259.738 -263.64619 31257.311 Loop time of 314.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.275 ns/day, 87.301 hours/ns, 3.182 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.92 | 309.92 | 309.92 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1957 | 1.1957 | 1.1957 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.4357 | 2.4357 | 2.4357 | 0.0 | 0.78 Other | | 0.7293 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365334 ave 365334 max 365334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365334 Ave neighs/atom = 182.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.144333764671, Press = -4.50934411561069 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 302.48401 -13337.897 0 -13259.738 -263.64619 31257.311 25000 318.20031 -13337.088 0 -13254.868 -322.58124 31257.252 Loop time of 315.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.274 ns/day, 87.610 hours/ns, 3.171 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.55 | 311.55 | 311.55 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1193 | 1.1193 | 1.1193 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.5908 | 2.5908 | 2.5908 | 0.0 | 0.82 Other | | 0.1342 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6807 ave 6807 max 6807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364758 ave 364758 max 364758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364758 Ave neighs/atom = 182.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.127052251645, Press = -2.35789456413839 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 318.20031 -13337.088 0 -13254.868 -322.58124 31257.252 26000 315.84925 -13340.726 0 -13259.114 -126.34406 31252.779 Loop time of 320.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.935 hours/ns, 3.123 timesteps/s 21.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.79 | 315.79 | 315.79 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2677 | 1.2677 | 1.2677 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.3197 | 2.3197 | 2.3197 | 0.0 | 0.72 Other | | 0.7894 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6830 ave 6830 max 6830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364815 ave 364815 max 364815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364815 Ave neighs/atom = 182.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.165774105289, Press = -2.4732399118045 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 315.84925 -13340.726 0 -13259.114 -126.34406 31252.779 27000 319.51596 -13335.454 0 -13252.894 -183.92093 31262.231 Loop time of 310.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.278 ns/day, 86.227 hours/ns, 3.221 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.94 | 306.94 | 306.94 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87805 | 0.87805 | 0.87805 | 0.0 | 0.28 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 1.9019 | 1.9019 | 1.9019 | 0.0 | 0.61 Other | | 0.693 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6822 ave 6822 max 6822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364962 ave 364962 max 364962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364962 Ave neighs/atom = 182.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.275559146126, Press = -1.68114113912228 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 319.51596 -13335.454 0 -13252.894 -183.92093 31262.231 28000 308.56184 -13336.653 0 -13256.924 -1000.1465 31265.692 Loop time of 303.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.285 ns/day, 84.253 hours/ns, 3.297 timesteps/s 22.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.66 | 298.66 | 298.66 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4137 | 1.4137 | 1.4137 | 0.0 | 0.47 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.7335 | 2.7335 | 2.7335 | 0.0 | 0.90 Other | | 0.5005 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364854 ave 364854 max 364854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364854 Ave neighs/atom = 182.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.332655702264, Press = -1.59447032226563 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 308.56184 -13336.653 0 -13256.924 -1000.1465 31265.692 29000 308.25208 -13340.464 0 -13260.814 901.15978 31242.457 Loop time of 293.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.294 ns/day, 81.580 hours/ns, 3.405 timesteps/s 23.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.05 | 289.05 | 289.05 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4135 | 1.4135 | 1.4135 | 0.0 | 0.48 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 2.7294 | 2.7294 | 2.7294 | 0.0 | 0.93 Other | | 0.4931 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6844 ave 6844 max 6844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364619 ave 364619 max 364619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364619 Ave neighs/atom = 182.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354518056435, Press = 0.207429989882078 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 308.25208 -13340.464 0 -13260.814 901.15978 31242.457 30000 310.38347 -13338.666 0 -13258.466 3734.3193 31213.238 Loop time of 308.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.280 ns/day, 85.665 hours/ns, 3.243 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.53 | 305.53 | 305.53 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42208 | 0.42208 | 0.42208 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.1293 | 2.1293 | 2.1293 | 0.0 | 0.69 Other | | 0.317 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809 ave 6809 max 6809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365119 ave 365119 max 365119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365119 Ave neighs/atom = 182.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.33011127481, Press = -1.65536959632427 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 310.38347 -13338.666 0 -13258.466 3734.3193 31213.238 31000 321.30999 -13336.716 0 -13253.693 955.6698 31245.417 Loop time of 308.622 on 1 procs for 1000 steps with 2000 atoms Performance: 0.280 ns/day, 85.728 hours/ns, 3.240 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.8 | 303.8 | 303.8 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85827 | 0.85827 | 0.85827 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 3.7476 | 3.7476 | 3.7476 | 0.0 | 1.21 Other | | 0.2203 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365486 ave 365486 max 365486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365486 Ave neighs/atom = 182.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372361818882, Press = -4.03966567742957 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 321.30999 -13336.716 0 -13253.693 955.6698 31245.417 32000 312.57614 -13340.302 0 -13259.535 -1101.1101 31262.885 Loop time of 306.503 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.140 hours/ns, 3.263 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.45 | 302.45 | 302.45 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74644 | 0.74644 | 0.74644 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6746 | 2.6746 | 2.6746 | 0.0 | 0.87 Other | | 0.6317 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6837 ave 6837 max 6837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365099 ave 365099 max 365099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365099 Ave neighs/atom = 182.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.362588669233, Press = -2.89818264967327 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 312.57614 -13340.302 0 -13259.535 -1101.1101 31262.885 33000 320.07299 -13337.948 0 -13255.244 -1388.7074 31270.789 Loop time of 312.196 on 1 procs for 1000 steps with 2000 atoms Performance: 0.277 ns/day, 86.721 hours/ns, 3.203 timesteps/s 21.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.8 | 308.8 | 308.8 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96016 | 0.96016 | 0.96016 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.8441 | 1.8441 | 1.8441 | 0.0 | 0.59 Other | | 0.594 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364732 ave 364732 max 364732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364732 Ave neighs/atom = 182.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.315977600672, Press = -1.85244392267248 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 320.07299 -13337.948 0 -13255.244 -1388.7074 31270.789 34000 317.14522 -13339.437 0 -13257.49 -1352.3665 31267.727 Loop time of 294.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.293 ns/day, 81.813 hours/ns, 3.395 timesteps/s 22.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.34 | 290.34 | 290.34 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.126 | 1.126 | 1.126 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.6338 | 2.6338 | 2.6338 | 0.0 | 0.89 Other | | 0.4313 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364756 ave 364756 max 364756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364756 Ave neighs/atom = 182.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.330842591516, Press = -0.562309362829247 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 317.14522 -13339.437 0 -13257.49 -1352.3665 31267.727 35000 312.99409 -13337.599 0 -13256.724 1087.8793 31242.931 Loop time of 293.718 on 1 procs for 1000 steps with 2000 atoms Performance: 0.294 ns/day, 81.588 hours/ns, 3.405 timesteps/s 23.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.54 | 290.54 | 290.54 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45038 | 0.45038 | 0.45038 | 0.0 | 0.15 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.1448 | 2.1448 | 2.1448 | 0.0 | 0.73 Other | | 0.582 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6796 ave 6796 max 6796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364515 ave 364515 max 364515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364515 Ave neighs/atom = 182.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.312059695239, Press = -0.469723739276377 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 312.99409 -13337.599 0 -13256.724 1087.8793 31242.931 36000 316.92352 -13339.402 0 -13257.512 4871.4706 31197.441 Loop time of 281.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.102 hours/ns, 3.557 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.45 | 277.45 | 277.45 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0371 | 1.0371 | 1.0371 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 2.1581 | 2.1581 | 2.1581 | 0.0 | 0.77 Other | | 0.5172 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365009 ave 365009 max 365009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365009 Ave neighs/atom = 182.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413588411081, Press = -0.914977241353543 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 316.92352 -13339.402 0 -13257.512 4871.4706 31197.441 37000 309.70131 -13335.494 0 -13255.47 1759.773 31238.727 Loop time of 278.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.285 hours/ns, 3.594 timesteps/s 24.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.8 | 274.8 | 274.8 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63126 | 0.63126 | 0.63126 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.2799 | 2.2799 | 2.2799 | 0.0 | 0.82 Other | | 0.5165 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365453 ave 365453 max 365453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365453 Ave neighs/atom = 182.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414503739539, Press = -3.11833085858481 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 309.70131 -13335.494 0 -13255.47 1759.773 31238.727 38000 312.98721 -13339.971 0 -13259.098 -573.32651 31256.782 Loop time of 267.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.229 hours/ns, 3.742 timesteps/s 25.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.98 | 263.98 | 263.98 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70321 | 0.70321 | 0.70321 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.7655 | 1.7655 | 1.7655 | 0.0 | 0.66 Other | | 0.7784 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365007 ave 365007 max 365007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365007 Ave neighs/atom = 182.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446527336661, Press = -2.12104561508656 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 312.98721 -13339.971 0 -13259.098 -573.32651 31256.782 39000 319.65374 -13336.812 0 -13254.217 -1689.412 31274.46 Loop time of 256.837 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.344 hours/ns, 3.894 timesteps/s 26.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.23 | 252.23 | 252.23 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96473 | 0.96473 | 0.96473 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 3.3674 | 3.3674 | 3.3674 | 0.0 | 1.31 Other | | 0.2751 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365058 ave 365058 max 365058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365058 Ave neighs/atom = 182.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480763324003, Press = -1.61420042378597 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 319.65374 -13336.812 0 -13254.217 -1689.412 31274.46 40000 309.31741 -13338.555 0 -13258.631 -1669.0248 31271.7 Loop time of 257.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.621 hours/ns, 3.878 timesteps/s 26.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.04 | 254.04 | 254.04 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98228 | 0.98228 | 0.98228 | 0.0 | 0.38 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 2.1852 | 2.1852 | 2.1852 | 0.0 | 0.85 Other | | 0.6236 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804 ave 6804 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364882 ave 364882 max 364882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364882 Ave neighs/atom = 182.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465272398119, Press = 0.0478515288151787 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 309.31741 -13338.555 0 -13258.631 -1669.0248 31271.7 41000 317.81088 -13338.839 0 -13256.719 2279.0782 31229.088 Loop time of 267.372 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.270 hours/ns, 3.740 timesteps/s 25.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.63 | 263.63 | 263.63 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69517 | 0.69517 | 0.69517 | 0.0 | 0.26 Output | 0.08964 | 0.08964 | 0.08964 | 0.0 | 0.03 Modify | 2.5829 | 2.5829 | 2.5829 | 0.0 | 0.97 Other | | 0.3703 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804 ave 6804 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364799 ave 364799 max 364799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364799 Ave neighs/atom = 182.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.449211384337, Press = 0.186788765398913 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 317.81088 -13338.839 0 -13256.719 2279.0782 31229.088 42000 307.17187 -13339.937 0 -13260.566 3577.6307 31210.282 Loop time of 265.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.326 ns/day, 73.698 hours/ns, 3.769 timesteps/s 25.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.53 | 261.53 | 261.53 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0931 | 1.0931 | 1.0931 | 0.0 | 0.41 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 2.3307 | 2.3307 | 2.3307 | 0.0 | 0.88 Other | | 0.3546 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6829 ave 6829 max 6829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365114 ave 365114 max 365114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365114 Ave neighs/atom = 182.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358676064189, Press = -1.6829161562552 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 307.17187 -13339.937 0 -13260.566 3577.6307 31210.282 43000 312.09734 -13338.138 0 -13257.494 -122.28012 31256.76 Loop time of 267.816 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.393 hours/ns, 3.734 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.88 | 263.88 | 263.88 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.118 | 1.118 | 1.118 | 0.0 | 0.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.614 | 2.614 | 2.614 | 0.0 | 0.98 Other | | 0.1988 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6824 ave 6824 max 6824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365198 ave 365198 max 365198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365198 Ave neighs/atom = 182.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.345813092442, Press = -1.93895273129247 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 312.09734 -13338.138 0 -13257.494 -122.28012 31256.76 44000 313.48623 -13336.02 0 -13255.018 -483.34643 31261.975 Loop time of 265.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.325 ns/day, 73.850 hours/ns, 3.761 timesteps/s 25.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.42 | 262.42 | 262.42 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76808 | 0.76808 | 0.76808 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.0468 | 2.0468 | 2.0468 | 0.0 | 0.77 Other | | 0.6218 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6824 ave 6824 max 6824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364983 ave 364983 max 364983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364983 Ave neighs/atom = 182.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.343400656091, Press = -1.61538596203621 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 313.48623 -13336.02 0 -13255.018 -483.34643 31261.975 45000 312.52244 -13339.825 0 -13259.072 -937.62898 31261.502 Loop time of 260.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.454 hours/ns, 3.834 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.68 | 257.68 | 257.68 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85287 | 0.85287 | 0.85287 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.9516 | 1.9516 | 1.9516 | 0.0 | 0.75 Other | | 0.3533 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365138 ave 365138 max 365138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365138 Ave neighs/atom = 182.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.294835266264, Press = -1.22667835532168 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 312.52244 -13339.825 0 -13259.072 -937.62898 31261.502 46000 317.32924 -13338.361 0 -13256.366 69.623188 31254.197 Loop time of 252.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.342 ns/day, 70.257 hours/ns, 3.954 timesteps/s 27.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.14 | 250.14 | 250.14 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55327 | 0.55327 | 0.55327 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.7679 | 1.7679 | 1.7679 | 0.0 | 0.70 Other | | 0.4681 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6834 ave 6834 max 6834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364783 ave 364783 max 364783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364783 Ave neighs/atom = 182.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.291703099122, Press = -0.774251706635075 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 317.32924 -13338.361 0 -13256.366 69.623188 31254.197 47000 325.02052 -13337.562 0 -13253.579 1049.0481 31244.954 Loop time of 241.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.358 ns/day, 67.102 hours/ns, 4.140 timesteps/s 28.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.83 | 236.83 | 236.83 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0494 | 1.0494 | 1.0494 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 3.1548 | 3.1548 | 3.1548 | 0.0 | 1.31 Other | | 0.529 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6825 ave 6825 max 6825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365236 ave 365236 max 365236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365236 Ave neighs/atom = 182.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.307118855405, Press = -1.25501994873428 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 325.02052 -13337.562 0 -13253.579 1049.0481 31244.954 48000 307.43111 -13338.402 0 -13258.965 255.69677 31249.899 Loop time of 250.591 on 1 procs for 1000 steps with 2000 atoms Performance: 0.345 ns/day, 69.609 hours/ns, 3.991 timesteps/s 27.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.09 | 247.09 | 247.09 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64706 | 0.64706 | 0.64706 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.3406 | 2.3406 | 2.3406 | 0.0 | 0.93 Other | | 0.5129 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6813 ave 6813 max 6813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365453 ave 365453 max 365453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365453 Ave neighs/atom = 182.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.33210565676, Press = -1.70299355395178 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 307.43111 -13338.402 0 -13258.965 255.69677 31249.899 49000 320.15017 -13337.628 0 -13254.904 -2524.7929 31281.635 Loop time of 239.943 on 1 procs for 1000 steps with 2000 atoms Performance: 0.360 ns/day, 66.651 hours/ns, 4.168 timesteps/s 28.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.53 | 236.53 | 236.53 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97028 | 0.97028 | 0.97028 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 2.1681 | 2.1681 | 2.1681 | 0.0 | 0.90 Other | | 0.2727 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364864 ave 364864 max 364864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364864 Ave neighs/atom = 182.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378045535409, Press = -1.38869408510218 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 320.15017 -13337.628 0 -13254.904 -2524.7929 31281.635 50000 307.01914 -13338.587 0 -13259.256 -1833.1903 31272.392 Loop time of 234.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.092 hours/ns, 4.267 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.4 | 231.4 | 231.4 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50831 | 0.50831 | 0.50831 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.9069 | 1.9069 | 1.9069 | 0.0 | 0.81 Other | | 0.5137 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6830 ave 6830 max 6830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364568 ave 364568 max 364568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364568 Ave neighs/atom = 182.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410925803915, Press = -0.234321498700938 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 307.01914 -13338.587 0 -13259.256 -1833.1903 31272.392 51000 304.44219 -13338.502 0 -13259.837 1918.2082 31231.721 Loop time of 234.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.000 hours/ns, 4.273 timesteps/s 29.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.44 | 230.44 | 230.44 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1484 | 1.1484 | 1.1484 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.9137 | 1.9137 | 1.9137 | 0.0 | 0.82 Other | | 0.4972 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6828 ave 6828 max 6828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364664 ave 364664 max 364664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364664 Ave neighs/atom = 182.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410992670024, Press = 0.0414903567517258 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 304.44219 -13338.502 0 -13259.837 1918.2082 31231.721 52000 320.64103 -13337.887 0 -13255.037 2216.3989 31229.132 Loop time of 237.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.982 hours/ns, 4.210 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.75 | 234.75 | 234.75 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73246 | 0.73246 | 0.73246 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6974 | 1.6974 | 1.6974 | 0.0 | 0.71 Other | | 0.3507 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6830 ave 6830 max 6830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364852 ave 364852 max 364852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364852 Ave neighs/atom = 182.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381799781499, Press = -1.04031640125114 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 320.64103 -13337.887 0 -13255.037 2216.3989 31229.132 53000 315.29622 -13339.126 0 -13257.656 871.78369 31245.328 Loop time of 255.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.338 ns/day, 70.914 hours/ns, 3.917 timesteps/s 26.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.78 | 251.78 | 251.78 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9193 | 0.9193 | 0.9193 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.1656 | 2.1656 | 2.1656 | 0.0 | 0.85 Other | | 0.4283 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365157 ave 365157 max 365157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365157 Ave neighs/atom = 182.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383175424278, Press = -1.6318788100327 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 315.29622 -13339.126 0 -13257.656 871.78369 31245.328 54000 318.87047 -13339.195 0 -13256.802 -975.23759 31262.942 Loop time of 253.769 on 1 procs for 1000 steps with 2000 atoms Performance: 0.340 ns/day, 70.491 hours/ns, 3.941 timesteps/s 27.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.02 | 250.02 | 250.02 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82936 | 0.82936 | 0.82936 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.3097 | 2.3097 | 2.3097 | 0.0 | 0.91 Other | | 0.6077 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365189 ave 365189 max 365189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365189 Ave neighs/atom = 182.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374100306552, Press = -1.54925044904006 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 318.87047 -13339.195 0 -13256.802 -975.23759 31262.942 55000 304.44667 -13337.67 0 -13259.004 -1351.0105 31267.251 Loop time of 265.589 on 1 procs for 1000 steps with 2000 atoms Performance: 0.325 ns/day, 73.775 hours/ns, 3.765 timesteps/s 25.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.79 | 261.79 | 261.79 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0247 | 1.0247 | 1.0247 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.5059 | 2.5059 | 2.5059 | 0.0 | 0.94 Other | | 0.2658 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364821 ave 364821 max 364821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364821 Ave neighs/atom = 182.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379990926203, Press = -1.58207352722065 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 304.44667 -13337.67 0 -13259.004 -1351.0105 31267.251 56000 318.57674 -13337.365 0 -13255.047 -2049.3925 31280.955 Loop time of 246.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.350 ns/day, 68.564 hours/ns, 4.051 timesteps/s 27.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.44 | 243.44 | 243.44 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85933 | 0.85933 | 0.85933 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.2431 | 2.2431 | 2.2431 | 0.0 | 0.91 Other | | 0.2851 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364619 ave 364619 max 364619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364619 Ave neighs/atom = 182.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392801933819, Press = -0.689337888478012 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 318.57674 -13337.365 0 -13255.047 -2049.3925 31280.955 57000 326.54285 -13338.157 0 -13253.782 732.67896 31245.721 Loop time of 259.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.075 hours/ns, 3.854 timesteps/s 26.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.8 | 256.8 | 256.8 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67868 | 0.67868 | 0.67868 | 0.0 | 0.26 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.6715 | 1.6715 | 1.6715 | 0.0 | 0.64 Other | | 0.3156 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804 ave 6804 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364743 ave 364743 max 364743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364743 Ave neighs/atom = 182.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405986278173, Press = 0.371717714550836 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 326.54285 -13338.157 0 -13253.782 732.67896 31245.721 58000 308.67661 -13337.399 0 -13257.639 3163.117 31220.374 Loop time of 258.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.797 hours/ns, 3.869 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.13 | 255.13 | 255.13 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78444 | 0.78444 | 0.78444 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.0173 | 2.0173 | 2.0173 | 0.0 | 0.78 Other | | 0.541 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364924 ave 364924 max 364924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364924 Ave neighs/atom = 182.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413167503511, Press = -0.685407236947969 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 308.67661 -13337.399 0 -13257.639 3163.117 31220.374 59000 305.13368 -13340.315 0 -13261.471 484.77244 31244.864 Loop time of 256.839 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.344 hours/ns, 3.893 timesteps/s 26.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.37 | 253.37 | 253.37 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1734 | 1.1734 | 1.1734 | 0.0 | 0.46 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0249 | 2.0249 | 2.0249 | 0.0 | 0.79 Other | | 0.2685 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6833 ave 6833 max 6833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365309 ave 365309 max 365309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365309 Ave neighs/atom = 182.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39435077229, Press = -1.66709929432999 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 305.13368 -13340.315 0 -13261.471 484.77244 31244.864 60000 314.4789 -13337.407 0 -13256.149 -1124.4686 31266.403 Loop time of 258.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.795 hours/ns, 3.869 timesteps/s 26.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.64 | 254.64 | 254.64 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6567 | 1.6567 | 1.6567 | 0.0 | 0.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7384 | 1.7384 | 1.7384 | 0.0 | 0.67 Other | | 0.4245 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365271 ave 365271 max 365271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365271 Ave neighs/atom = 182.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.337485728308, Press = -1.31371777640297 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 314.4789 -13337.407 0 -13256.149 -1124.4686 31266.403 61000 309.98786 -13341.33 0 -13261.232 -1059.501 31260.461 Loop time of 248.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.347 ns/day, 69.135 hours/ns, 4.018 timesteps/s 27.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.56 | 245.56 | 245.56 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82352 | 0.82352 | 0.82352 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.994 | 1.994 | 1.994 | 0.0 | 0.80 Other | | 0.5133 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6828 ave 6828 max 6828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364819 ave 364819 max 364819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364819 Ave neighs/atom = 182.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.309240613512, Press = -1.04303924648694 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 309.98786 -13341.33 0 -13261.232 -1059.501 31260.461 62000 309.58981 -13338.186 0 -13258.19 -455.19318 31260.613 Loop time of 246.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.350 ns/day, 68.523 hours/ns, 4.054 timesteps/s 27.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.18 | 243.18 | 243.18 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4277 | 0.4277 | 0.4277 | 0.0 | 0.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 2.7744 | 2.7744 | 2.7744 | 0.0 | 1.12 Other | | 0.3062 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6810 ave 6810 max 6810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365115 ave 365115 max 365115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365115 Ave neighs/atom = 182.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.298998026025, Press = -0.441270839819969 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 309.58981 -13338.186 0 -13258.19 -455.19318 31260.613 63000 320.91294 -13336.135 0 -13253.214 1060.523 31247.043 Loop time of 252.828 on 1 procs for 1000 steps with 2000 atoms Performance: 0.342 ns/day, 70.230 hours/ns, 3.955 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.65 | 249.65 | 249.65 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0595 | 1.0595 | 1.0595 | 0.0 | 0.42 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9217 | 1.9217 | 1.9217 | 0.0 | 0.76 Other | | 0.2003 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364969 ave 364969 max 364969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364969 Ave neighs/atom = 182.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.311571269789, Press = -0.267841486994874 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 320.91294 -13336.135 0 -13253.214 1060.523 31247.043 64000 311.16069 -13339.249 0 -13258.847 2329.927 31226.983 Loop time of 248.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.348 ns/day, 68.934 hours/ns, 4.030 timesteps/s 27.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.44 | 245.44 | 245.44 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86045 | 0.86045 | 0.86045 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.391 | 1.391 | 1.391 | 0.0 | 0.56 Other | | 0.4733 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6829 ave 6829 max 6829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364862 ave 364862 max 364862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364862 Ave neighs/atom = 182.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353118067179, Press = -1.0410511227502 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 311.16069 -13339.249 0 -13258.847 2329.927 31226.983 65000 327.11737 -13339.357 0 -13254.833 -552.90476 31260.487 Loop time of 235.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.541 hours/ns, 4.238 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.76 | 232.76 | 232.76 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76231 | 0.76231 | 0.76231 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.9453 | 1.9453 | 1.9453 | 0.0 | 0.82 Other | | 0.4829 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365300 ave 365300 max 365300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365300 Ave neighs/atom = 182.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.371074360673, Press = -2.09359454821781 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 327.11737 -13339.357 0 -13254.833 -552.90476 31260.487 66000 309.71236 -13338.188 0 -13258.161 -2689.9052 31283.722 Loop time of 259.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.118 hours/ns, 3.852 timesteps/s 26.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.88 | 255.88 | 255.88 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97615 | 0.97615 | 0.97615 | 0.0 | 0.38 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.2758 | 2.2758 | 2.2758 | 0.0 | 0.88 Other | | 0.4937 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6808 ave 6808 max 6808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364991 ave 364991 max 364991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364991 Ave neighs/atom = 182.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.325320248292, Press = -1.41311375622068 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 309.71236 -13338.188 0 -13258.161 -2689.9052 31283.722 67000 311.91481 -13338.55 0 -13257.954 -943.26225 31264.383 Loop time of 266.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.015 hours/ns, 3.753 timesteps/s 25.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.32 | 263.32 | 263.32 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88016 | 0.88016 | 0.88016 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4842 | 1.4842 | 1.4842 | 0.0 | 0.56 Other | | 0.7698 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364759 ave 364759 max 364759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364759 Ave neighs/atom = 182.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.326347697252, Press = -0.552065831196466 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 311.91481 -13338.55 0 -13257.954 -943.26225 31264.383 68000 306.43221 -13339.858 0 -13260.678 615.23478 31244.729 Loop time of 270.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.319 ns/day, 75.253 hours/ns, 3.691 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.72 | 267.72 | 267.72 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60285 | 0.60285 | 0.60285 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.4776 | 2.4776 | 2.4776 | 0.0 | 0.91 Other | | 0.1109 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364775 ave 364775 max 364775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364775 Ave neighs/atom = 182.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.273519097077, Press = -0.579884257765574 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 306.43221 -13339.858 0 -13260.678 615.23478 31244.729 69000 309.16197 -13338.788 0 -13258.903 1276.647 31237.784 Loop time of 271.031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.319 ns/day, 75.286 hours/ns, 3.690 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.05 | 268.05 | 268.05 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1531 | 1.1531 | 1.1531 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2892 | 1.2892 | 1.2892 | 0.0 | 0.48 Other | | 0.5377 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6837 ave 6837 max 6837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365144 ave 365144 max 365144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365144 Ave neighs/atom = 182.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.277933578862, Press = -0.889907744905711 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 309.16197 -13338.788 0 -13258.903 1276.647 31237.784 70000 314.38257 -13338.106 0 -13256.872 620.24936 31245.6 Loop time of 284.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.922 hours/ns, 3.520 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.48 | 279.48 | 279.48 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7038 | 1.7038 | 1.7038 | 0.0 | 0.60 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 2.2425 | 2.2425 | 2.2425 | 0.0 | 0.79 Other | | 0.6975 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6829 ave 6829 max 6829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365285 ave 365285 max 365285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365285 Ave neighs/atom = 182.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.259980667361, Press = -1.29655994696669 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 314.38257 -13338.106 0 -13256.872 620.24936 31245.6 71000 299.09114 -13339.131 0 -13261.848 -2341.8592 31278.238 Loop time of 250.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.345 ns/day, 69.495 hours/ns, 3.997 timesteps/s 27.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.84 | 246.84 | 246.84 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92652 | 0.92652 | 0.92652 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8769 | 1.8769 | 1.8769 | 0.0 | 0.75 Other | | 0.5385 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6837 ave 6837 max 6837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364807 ave 364807 max 364807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364807 Ave neighs/atom = 182.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.244624233765, Press = -1.95611348949501 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 299.09114 -13339.131 0 -13261.848 -2341.8592 31278.238 72000 319.02619 -13339.057 0 -13256.623 -5805.9984 31317.964 Loop time of 250.598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.345 ns/day, 69.611 hours/ns, 3.990 timesteps/s 27.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.09 | 247.09 | 247.09 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97753 | 0.97753 | 0.97753 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 2.2352 | 2.2352 | 2.2352 | 0.0 | 0.89 Other | | 0.2938 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6828 ave 6828 max 6828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364993 ave 364993 max 364993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364993 Ave neighs/atom = 182.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.218011241052, Press = -0.672299707636612 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 319.02619 -13339.057 0 -13256.623 -5805.9984 31317.964 73000 305.46419 -13338.5 0 -13259.57 -897.62654 31260.628 Loop time of 261.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.330 ns/day, 72.628 hours/ns, 3.825 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.37 | 258.37 | 258.37 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85242 | 0.85242 | 0.85242 | 0.0 | 0.33 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.7323 | 1.7323 | 1.7323 | 0.0 | 0.66 Other | | 0.5099 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364132 ave 364132 max 364132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364132 Ave neighs/atom = 182.066 Neighbor list builds = 0 Dangerous builds = 0 31253.9284192496 ALL DONE Total wall time: 5:45:41